15. MMFFPBCI.PAR: This file supplies "partial-bond-charge-increment"
parameters used in the empirical rule employed to assign
missing bond-charge-increment parameters. It also specifies
the "formal-charge-sharing" parameters used to assemble the
MMFF94 partiial atomic charges for systems or groups
that have a negative formal charge.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994
*
* type pbci fcadj Origin/Comment
0 1 0.000 0.000 E94
0 2 -0.135 0.000 E94
0 3 -0.095 0.000 E94
0 4 -0.200 0.000 E94
0 5 -0.023 0.000 E94
0 6 -0.243 0.000 E94
0 7 -0.687 0.000 E94
0 8 -0.253 0.000 E94
0 9 -0.306 0.000 E94
0 10 -0.244 0.000 E94
0 11 -0.317 0.000 E94
0 12 -0.304 0.000 E94
0 13 -0.238 0.000 E94
0 14 -0.208 0.000 E94
0 15 -0.236 0.000 E94
0 16 -0.475 0.000 E94
0 17 -0.191 0.000 E94
0 18 -0.118 0.000 E94
0 19 0.094 0.000 E94
0 20 -0.019 0.000 E94
0 21 0.157 0.000 E94
0 22 -0.095 0.000 E94
0 23 0.193 0.000 E94
0 24 0.257 0.000 E94
0 25 0.012 0.000 E94
0 26 -0.142 0.000 E94
0 27 0.094 0.000 E94
0 28 0.058 0.000 E94
0 29 0.207 0.000 E94
0 30 -0.166 0.000 E94
0 31 0.161 0.000 E94
0 32 -0.732 0.500 E94
0 33 0.257 0.000 E94
0 34 -0.491 0.000 E94
0 35 -0.456 0.500 E94
0 36 -0.031 0.000 E94
0 37 -0.127 0.000 E94
0 38 -0.437 0.000 E94
0 39 -0.104 0.000 E94
0 40 -0.264 0.000 E94
0 41 0.052 0.000 E94
0 42 -0.757 0.000 E94
0 43 -0.326 0.000 E94
0 44 -0.237 0.000 E94
0 45 -0.260 0.000 E94
0 46 -0.429 0.000 E94
0 47 -0.418 0.000 E94
0 48 -0.525 0.000 E94
0 49 -0.283 0.000 E94
0 50 0.284 0.000 E94
0 51 -1.046 0.000 E94
0 52 -0.546 0.000 E94
0 53 -0.048 0.000 E94
0 54 -0.424 0.000 E94
0 55 -0.476 0.000 E94
0 56 -0.438 0.000 E94
0 57 -0.105 0.000 E94
0 58 -0.488 0.000 E94
0 59 -0.337 0.000 E94
0 60 -0.635 0.000 E94
0 61 -0.265 0.000 E94
0 62 -0.125 0.250 E94
0 63 -0.180 0.000 E94
0 64 -0.181 0.000 E94
0 65 -0.475 0.000 E94
0 66 -0.467 0.000 E94
0 67 -0.099 0.000 == 69
0 68 -0.135 0.000 E94
0 69 -0.099 0.000 E94
0 70 -0.269 0.000 E94
0 71 -0.071 0.000 E94
0 72 -0.580 0.500 E94
0 73 -0.200 0.000 E94
0 74 -0.301 0.000 E94
0 75 -0.255 0.000 E94
0 76 -0.568 0.250 E94
0 77 -0.282 0.000 E94
0 78 -0.168 0.000 E94
0 79 -0.471 0.000 == (65+66)/2
0 80 -0.144 0.000 E94
0 81 -0.514 0.000 E94
0 82 -0.099 0.000 == 69
0 83 0.000 0.000 Unused
0 84 0.000 0.000 Unused
0 85 0.000 0.000 Unused
0 86 0.000 0.000 Unused
0 87 2.000 0.000 Ionic charge
0 88 3.000 0.000 Ionic charge
0 89 -1.000 0.000 Ionic charge
0 90 -1.000 0.000 Ionic charge
0 91 -1.000 0.000 Ionic charge
0 92 1.000 0.000 Ionic charge
0 93 1.000 0.000 Ionic charge
0 94 1.000 0.000 Ionic charge
0 95 2.000 0.000 Ionic charge
0 96 2.000 0.000 Ionic charge
0 97 1.000 0.000 Ionic charge
0 98 2.000 0.000 Ionic charge
0 99 2.000 0.000 Ionic charge
$
14. MMFFCHG.PAR: This file supplies bond-charge-increment parameters used to
construct MMFF94 partial atomic charges.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF BOND-CHARGE INCREMENTS - Rev: 26-OCT-94 Source: MMFF94
* C94 - CORE MMFF94 parameter, obtained from fit to dipole moments
* #C94 - CORE MMFF94 parameter, either fixed or adjusted to fit
* HF/6-31G* interaction energies
* X94 - EXTD MMFF94 parameter, obtained from fit to dipole moments
* #X94 - EXTD MMFF94 parameter, fixed in the fit to dipole moments
* E94 - derived from partial bond charge increments (empirical rule)
*
* types bci Source
0 1 1 0.0000 #C94
0 1 2 -0.1382 C94
0 1 3 -0.0610 #C94
0 1 4 -0.2000 #X94
0 1 5 0.0000 #C94
0 1 6 -0.2800 #C94
0 1 8 -0.2700 #C94
0 1 9 -0.2460 #C94
0 1 10 -0.3001 C94
0 1 11 -0.3400 #C94
0 1 12 -0.2900 #C94
0 1 13 -0.2300 #X94
0 1 14 -0.1900 #X94
0 1 15 -0.2300 #C94
0 1 17 -0.1935 X94
0 1 18 -0.1052 X94
0 1 19 0.0805 X94
0 1 20 0.0000 #C94
0 1 22 -0.0950 E94
0 1 25 0.0000 #X94
0 1 26 -0.1669 X94
0 1 34 -0.5030 C94
0 1 35 -0.4274 X94
0 1 37 -0.1435 C94
0 1 39 -0.2556 C94
0 1 40 -0.3691 C94
0 1 41 0.1060 #C94
0 1 43 -0.3557 X94
0 1 45 -0.2402 X94
0 1 46 -0.3332 X94
0 1 54 -0.3461 C94
0 1 55 -0.4895 C94
0 1 56 -0.3276 C94
0 1 57 -0.1050 E94
0 1 58 -0.4880 E94
0 1 61 -0.2657 X94
0 1 62 -0.2000 #X94
0 1 63 -0.1800 E94
0 1 64 -0.1810 E94
0 1 67 -0.0990 E94
0 1 68 -0.2560 #C94
0 1 72 -0.5500 #X94
0 1 73 -0.0877 X94
0 1 75 -0.2550 E94
0 1 78 -0.1680 E94
0 1 80 -0.1440 E94
0 1 81 -0.5140 E94
0 2 2 0.0000 #C94
1 2 2 0.0000 #C94
1 2 3 -0.0144 C94
0 2 4 -0.0650 E94
1 2 4 -0.0650 E94
0 2 5 0.1500 #C94
0 2 6 -0.0767 C94
1 2 9 -0.1710 E94
0 2 10 -0.1090 E94
0 2 11 -0.1495 X94
0 2 12 -0.1400 #X94
0 2 13 -0.1100 #X94
0 2 14 -0.0900 #X94
0 2 15 -0.1010 E94
0 2 17 -0.0560 E94
0 2 18 0.0170 E94
0 2 19 0.2290 E94
0 2 20 0.1160 E94
0 2 22 0.0400 E94
0 2 25 0.1470 E94
0 2 30 -0.0310 E94
0 2 34 -0.3560 E94
0 2 35 -0.3500 #X94
1 2 37 0.0284 C94
1 2 39 0.0310 E94
0 2 40 -0.1000 #C94
0 2 41 0.2500 #C94
0 2 43 -0.1910 E94
0 2 45 -0.2044 X94
0 2 46 -0.2940 E94
0 2 55 -0.3410 E94
0 2 56 -0.3030 E94
0 2 62 -0.0500 #X94
1 2 63 -0.0450 E94
1 2 64 -0.0460 E94
1 2 67 0.0360 E94
0 2 72 -0.4500 #X94
1 2 81 -0.3790 E94
1 3 3 0.0000 #C94
1 3 4 -0.1050 E94
0 3 5 0.0600 #C94
0 3 6 -0.1500 #C94
0 3 7 -0.5700 #C94
0 3 9 -0.4500 #C94
1 3 9 -0.2110 E94
0 3 10 -0.0600 C94
0 3 11 -0.2220 E94
0 3 12 -0.2090 E94
0 3 15 -0.1410 E94
0 3 16 -0.3800 #X94
0 3 17 -0.0960 E94
0 3 18 -0.0230 E94
0 3 20 0.0530 #C94
0 3 22 0.0000 E94
0 3 25 0.1070 E94
1 3 30 -0.0710 E94
0 3 35 -0.3610 E94
1 3 37 0.0862 C94
1 3 39 -0.0090 E94
0 3 40 -0.0500 #C94
0 3 41 0.1470 E94
0 3 43 -0.2363 X94
0 3 45 -0.1650 E94
0 3 48 -0.4300 E94
0 3 51 -0.9500 #X94
0 3 53 -0.0134 X94
0 3 54 -0.4000 #C94
1 3 54 -0.3290 E94
0 3 55 -0.3810 E94
0 3 56 -0.3430 E94
1 3 57 -0.0100 E94
1 3 58 -0.3930 E94
0 3 62 -0.0300 E94
1 3 63 -0.0850 E94
1 3 64 -0.0860 E94
0 3 67 -0.0040 E94
0 3 74 -0.3190 X94
0 3 75 -0.2474 X94
1 3 78 -0.0730 E94
1 3 80 -0.0490 E94
0 4 5 0.1770 E94
0 4 6 -0.0430 E94
0 4 7 -0.4870 E94
0 4 9 -0.3000 E94
1 4 9 -0.1060 E94
0 4 10 -0.0440 E94
0 4 15 -0.0360 E94
0 4 20 0.1810 E94
0 4 22 0.1050 E94
0 4 30 0.0340 E94
1 4 37 0.0730 E94
0 4 40 -0.0640 E94
0 4 42 -0.5571 X94
0 4 43 -0.1260 E94
1 4 63 0.0200 E94
1 4 64 0.0190 E94
0 5 19 0.2000 #X94
0 5 20 0.0000 #C94
0 5 22 -0.1000 #C94
0 5 30 -0.1500 #C94
0 5 37 -0.1500 #C94
0 5 41 0.2203 C94
0 5 57 -0.1500 #C94
0 5 63 -0.1500 #C94
0 5 64 -0.1500 #C94
0 5 78 -0.1500 #C94
0 5 80 -0.1500 #C94
0 6 6 0.0000 #C94
0 6 8 -0.1000 #C94
0 6 9 -0.0630 E94
0 6 10 0.0355 C94
0 6 15 0.0070 E94
0 6 17 0.0520 E94
0 6 18 0.1837 X94
0 6 19 0.2974 X94
0 6 20 0.2579 C94
0 6 21 0.4000 #C94
0 6 22 0.1480 E94
0 6 24 0.5000 #C94
0 6 25 0.2712 X94
0 6 26 0.1010 E94
0 6 29 0.4500 #C94
0 6 30 0.0770 E94
0 6 33 0.5000 #X94
0 6 37 0.0825 C94
0 6 39 0.1390 E94
0 6 40 -0.0210 E94
0 6 41 0.2950 E94
0 6 43 -0.0830 E94
0 6 45 -0.0090 X94
0 6 54 -0.1810 E94
0 6 55 -0.2330 E94
0 6 57 0.1380 E94
0 6 58 -0.2450 E94
0 6 63 0.0630 E94
0 6 64 0.0620 E94
0 7 17 0.5000 #X94
0 7 46 0.1618 X94
0 7 74 0.5000 #X94
0 8 8 0.0000 #C94
0 8 9 -0.0530 E94
0 8 10 0.0090 E94
0 8 12 -0.0510 E94
0 8 15 0.0170 E94
0 8 17 0.0620 E94
0 8 19 0.3470 E94
0 8 20 0.2096 C94
0 8 22 0.1580 E94
0 8 23 0.3600 #C94
0 8 25 0.2679 X94
0 8 26 0.1110 E94
0 8 34 -0.2380 E94
0 8 39 0.1490 E94
0 8 40 -0.0110 E94
0 8 43 -0.0730 E94
0 8 45 -0.0070 E94
0 8 46 -0.1760 E94
0 8 55 -0.2230 E94
0 8 56 -0.1850 E94
0 9 9 0.0000 #C94
0 9 10 0.0620 E94
0 9 12 0.0020 E94
0 9 15 0.0700 E94
0 9 18 0.1880 E94
0 9 19 0.4000 E94
0 9 20 0.2870 E94
0 9 25 0.3180 E94
0 9 27 0.4000 #C94
0 9 34 -0.1850 E94
0 9 35 -0.1500 E94
1 9 37 0.1790 E94
1 9 39 0.2020 E94
0 9 40 0.0420 E94
0 9 41 0.3580 E94
0 9 45 0.0460 E94
0 9 53 0.3179 X94
0 9 54 -0.1180 E94
0 9 55 -0.1700 E94
0 9 56 -0.1320 E94
1 9 57 0.2010 E94
0 9 62 0.1810 E94
1 9 63 0.1260 E94
1 9 64 0.1250 E94
0 9 67 0.2070 E94
1 9 78 0.1380 E94
1 9 81 -0.2080 E94
0 10 10 0.0000 #C94
0 10 13 0.0060 E94
0 10 14 0.0360 E94
0 10 15 0.0080 E94
0 10 17 0.0530 E94
0 10 20 0.2250 E94
0 10 22 0.1490 E94
0 10 25 0.2560 E94
0 10 26 0.1020 E94
0 10 28 0.3700 #C94
0 10 34 -0.2470 E94
0 10 35 -0.2120 E94
0 10 37 0.1170 E94
0 10 39 0.1400 E94
0 10 40 -0.0200 E94
0 10 41 0.2960 E94
0 10 45 -0.0160 E94
0 10 63 0.0640 E94
0 10 64 0.0630 E94
0 11 20 0.2980 E94
0 11 22 0.2317 X94
0 11 25 0.3290 E94
0 11 26 0.1750 E94
0 11 37 0.1900 E94
0 11 40 0.0530 E94
0 12 15 0.0680 E94
0 12 18 0.1860 E94
0 12 19 0.3701 X94
0 12 20 0.2900 #C94
0 12 22 0.2273 X94
0 12 25 0.3160 E94
0 12 26 0.2112 X94
0 12 37 0.1770 E94
0 12 40 0.0400 E94
0 12 57 0.1990 E94
0 12 63 0.1240 E94
0 12 64 0.1230 E94
0 13 20 0.2190 E94
0 13 22 0.1430 E94
0 13 37 0.1110 E94
0 13 64 0.0570 E94
0 14 20 0.1890 E94
0 14 37 0.0810 E94
0 15 15 0.0000 #C94
0 15 18 0.1180 E94
0 15 19 0.3300 E94
0 15 20 0.2170 E94
0 15 22 0.1410 E94
0 15 25 0.2480 E94
0 15 26 0.0940 E94
0 15 30 0.0700 E94
0 15 37 0.1015 C94
0 15 40 -0.0280 E94
0 15 43 -0.0900 E94
0 15 57 0.1310 E94
0 15 63 0.0560 E94
0 15 64 0.0550 E94
0 15 71 0.1800 #C94
0 16 16 0.0000 #C94
0 17 17 0.0000 #X94
0 17 20 0.1720 E94
0 17 22 0.0960 E94
0 17 37 0.0640 E94
0 17 43 -0.1350 E94
0 18 18 0.0000 #X94
0 18 20 0.0990 E94
0 18 22 0.0230 E94
0 18 32 -0.6500 #X94
0 18 37 -0.0090 E94
0 18 39 0.0140 E94
0 18 43 -0.1380 X94
0 18 48 -0.5895 X94
0 18 55 -0.3580 E94
0 18 58 -0.3700 E94
0 18 62 0.2099 X94
0 18 63 -0.0620 E94
0 18 64 -0.0630 E94
0 18 80 -0.0260 E94
0 19 19 0.0000 #X94
0 19 20 -0.1130 E94
0 19 37 -0.2210 E94
0 19 40 -0.3580 E94
0 19 63 -0.2740 E94
0 19 75 -0.3490 E94
0 20 20 0.0000 #C94
0 20 22 -0.0760 E94
0 20 25 0.0310 E94
0 20 26 -0.1230 E94
0 20 30 -0.1380 #C94
0 20 34 -0.4720 E94
0 20 37 -0.1080 E94
0 20 40 -0.2450 E94
0 20 41 0.0710 E94
0 20 43 -0.3070 E94
0 20 45 -0.2410 E94
0 22 22 0.0000 #C94
0 22 30 -0.0710 E94
0 22 34 -0.3960 E94
0 22 37 -0.0320 E94
0 22 40 -0.1690 E94
0 22 41 0.1470 E94
0 22 43 -0.2310 E94
0 22 45 -0.1650 E94
0 23 39 -0.2700 #C94
0 23 62 -0.4000 #X94
0 23 67 -0.2920 E94
0 23 68 -0.3600 #C94
0 25 25 0.0000 #X94
0 25 32 -0.7000 #X94
0 25 37 -0.1390 E94
0 25 39 -0.1160 E94
0 25 40 -0.2760 E94
0 25 43 -0.3380 E94
0 25 57 -0.1170 E94
0 25 63 -0.1920 E94
0 25 71 -0.0362 X94
0 25 72 -0.6773 X94
0 26 26 0.0000 #X94
0 26 34 -0.3490 E94
0 26 37 0.0150 E94
0 26 40 -0.1220 E94
0 26 71 0.0960 X94
0 28 40 -0.4000 #C94
0 28 43 -0.4200 #X94
0 28 48 -0.4000 #X94
0 30 30 0.0000 #C94
0 30 40 -0.0980 E94
1 30 67 0.0670 E94
0 31 70 -0.4300 #C94
0 32 41 0.6500 #C94
0 32 45 0.5200 #X94
0 32 67 0.6330 E94
0 32 68 0.7500 #C94
0 32 69 0.7500 #C94
0 32 73 0.3500 #X94
0 32 77 0.4500 #X94
0 32 82 0.6330 E94
0 34 36 0.4500 #C94
0 34 37 0.3640 E94
0 34 43 0.1650 E94
0 35 37 0.3290 E94
0 35 63 0.2760 E94
0 36 54 -0.4000 #C94
0 36 55 -0.4500 #C94
0 36 56 -0.4500 #C94
0 36 58 -0.4570 E94
4 36 58 -0.4500 #C94
0 36 81 -0.4500 #C94
0 37 37 0.0000 #C94
1 37 37 0.0000 #C94
0 37 38 -0.3100 #C94
0 37 39 0.0230 E94
1 37 39 0.0230 E94
0 37 40 -0.1000 #C94
0 37 41 0.1790 E94
0 37 43 -0.1990 E94
0 37 45 -0.1330 E94
0 37 46 -0.3020 E94
0 37 55 -0.3490 E94
0 37 56 -0.3110 E94
1 37 57 0.0220 E94
0 37 58 -0.3610 E94
1 37 58 -0.3610 E94
4 37 58 -0.3500 #C94
0 37 61 -0.1380 E94
0 37 62 0.0020 E94
0 37 63 0.0000 #C94
1 37 63 -0.0530 E94
0 37 64 0.0000 #C94
1 37 64 -0.0540 E94
1 37 67 0.0280 E94
0 37 69 -0.0895 C94
0 37 78 -0.0410 E94
0 37 81 -0.3870 E94
1 37 81 -0.3870 E94
0 38 38 0.0000 #C94
0 38 63 0.2570 E94
0 38 64 0.2560 E94
0 38 69 0.3380 E94
0 38 78 0.2690 E94
1 39 39 0.0000 #C94
0 39 40 -0.1600 E94
0 39 45 -0.1560 E94
0 39 63 -0.1516 C94
1 39 63 -0.0760 E94
0 39 64 -0.0770 E94
1 39 64 -0.0770 E94
0 39 65 -0.4180 C94
0 39 78 -0.0640 E94
0 40 40 0.0000 #C94
0 40 45 0.0040 E94
0 40 46 -0.1650 E94
0 40 54 -0.1600 E94
0 40 63 0.0840 E94
0 40 64 0.0830 E94
0 40 78 0.0960 E94
0 41 41 0.0000 #C94
0 41 55 -0.5280 E94
0 41 62 -0.1770 E94
0 41 72 -0.5000 #X94
0 41 80 -0.1960 E94
0 42 61 0.4920 E94
0 43 43 0.0000 #X94
0 43 45 0.0660 E94
0 43 64 0.1450 E94
0 44 63 0.0400 #C94
0 44 65 -0.2207 C94
0 44 78 0.0690 E94
0 44 80 0.0930 E94
0 45 63 0.0800 E94
0 45 64 0.0790 E94
0 45 78 0.0920 E94
0 47 53 0.3700 #X94
0 49 50 0.5673 C94
0 51 52 0.5000 #X94
0 55 57 0.3544 C94
0 55 62 0.3510 E94
0 55 64 0.2950 E94
0 55 80 0.3320 E94
0 56 57 0.4000 #C94
0 56 63 0.2580 E94
0 56 80 0.2700 E94
4 57 58 -0.4000 #C94
1 57 63 -0.0750 E94
1 57 64 -0.0760 E94
0 58 63 0.3080 E94
0 58 64 0.3070 E94
0 59 63 0.1400 #C94
0 59 65 -0.1209 C94
0 59 78 0.1690 E94
0 59 80 0.1930 E94
0 59 82 0.2380 E94
0 60 61 0.3700 #X94
0 62 63 -0.0550 E94
0 62 64 -0.0560 E94
0 63 63 0.0000 #C94
1 63 63 0.0000 #C94
0 63 64 0.0000 #C94
0 63 66 -0.3381 C94
0 63 72 -0.4000 E94
0 63 78 0.0120 E94
0 63 81 -0.3340 E94
0 64 64 0.0000 #C94
0 64 65 -0.2888 C94
0 64 66 -0.2272 C94
0 64 78 0.0130 E94
0 64 81 -0.3330 E94
0 64 82 0.0820 E94
0 65 66 0.0000 #C94
0 65 78 0.3070 E94
0 65 81 -0.0390 E94
0 65 82 0.3760 E94
0 66 66 0.0000 #C94
0 66 78 0.2990 E94
0 66 81 -0.0470 E94
0 71 75 -0.0958 X94
0 72 73 0.4500 #X94
0 76 76 0.0000 #X94
0 76 78 0.4000 #X94
0 78 78 0.0000 #C94
1 78 78 0.0000 #C94
0 78 79 -0.3030 E94
0 78 81 -0.3500 #C94
0 79 81 -0.0430 E94
0 80 81 -0.4000 #C94
$
8. MMFFANG.PAR: This file supplies parameters for angle-bending interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF ANGLE PARAMETERS- Rev: 26-Oct-94 Source: MMFF94
* C94 = CORE MMFF94 parameter - obtained from ab initio data
* X94 = EXTD MMFF94 parameter - fit to additional ab initio data
* E94 = theta0 from fit to X-ray data, ka from empirical rule
* #E94 = theta0 and ka both from empirical rules
*
* atom types ka theta0 Comment/origin
0 0 1 0 0.000 108.900 0:*-1-* MMFF94 DEF
0 1 1 1 0.851 109.608 C94
0 1 1 2 0.736 109.445 C94
0 1 1 3 0.777 107.517 C94
0 1 1 4 1.006 110.265 E94
0 1 1 5 0.636 110.549 C94
0 1 1 6 0.992 108.133 C94
0 1 1 8 0.777 108.290 C94
0 1 1 9 1.136 108.194 E94
0 1 1 10 1.050 109.960 C94
0 1 1 11 1.225 108.313 C94
0 1 1 12 1.056 108.679 C94
0 1 1 13 1.078 106.820 E94
0 1 1 14 0.980 109.945 E94
0 1 1 15 0.743 107.397 C94
0 1 1 17 1.089 108.578 E94
0 1 1 18 1.093 109.315 E94
0 1 1 19 0.755 115.436 E94
0 1 1 20 1.021 108.659 E94
0 1 1 22 1.001 110.125 E94
0 1 1 25 0.803 112.356 X94
0 1 1 26 0.833 109.879 E94
0 1 1 34 1.179 106.493 C94
0 1 1 37 0.756 108.617 C94
0 1 1 39 0.927 109.170 C94
0 1 1 40 1.130 108.678 E94
0 1 1 41 0.330 98.422 C94
0 1 1 43 1.135 108.019 E94
0 1 1 45 1.197 105.028 E94
0 1 1 54 1.173 106.424 E94
0 1 1 55 1.150 107.604 E94
0 1 1 56 1.199 110.371 C94
0 1 1 57 1.012 109.900 E94
0 1 1 58 1.179 106.327 E94
0 1 1 61 1.125 109.311 E94
0 1 1 63 1.006 110.058 E94
0 1 1 64 0.988 111.064 E94
0 1 1 67 1.216 104.557 E94
0 1 1 68 1.018 107.195 C94
0 1 1 73 1.160 104.658 E94
0 1 1 78 1.012 109.850 E94
0 1 1 80 0.947 113.327 E94
0 1 1 81 1.108 109.837 E94
0 2 1 2 1.113 111.453 C94
0 2 1 3 0.667 104.829 C94
0 2 1 4 1.022 109.873 E94
0 2 1 5 0.632 110.292 C94
0 2 1 6 1.074 108.699 C94
0 2 1 8 0.884 111.553 C94
0 2 1 9 1.118 109.577 E94
0 2 1 10 1.160 107.963 E94
0 2 1 11 1.192 110.419 E94
0 2 1 12 1.070 109.410 E94
0 2 1 15 1.078 109.560 E94
0 2 1 17 1.077 109.434 E94
0 2 1 18 1.188 105.110 E94
0 2 1 20 1.053 107.448 E94
0 2 1 22 0.942 114.020 E94
0 2 1 25 0.893 106.815 E94
0 2 1 26 1.029 99.065 E94
0 2 1 34 1.066 111.817 E94
0 2 1 37 0.985 111.446 E94
0 2 1 39 1.124 109.513 E94
0 2 1 40 1.149 108.270 E94
0 2 1 45 1.232 103.978 E94
0 2 1 63 0.935 114.692 E94
0 2 1 67 1.224 104.687 E94
0 3 1 3 0.974 111.746 E94
0 3 1 4 1.019 109.850 E94
0 3 1 5 0.650 108.385 C94
0 3 1 6 0.528 104.112 C94
0 3 1 8 1.197 105.837 E94
0 3 1 9 1.201 105.535 E94
0 3 1 10 0.634 102.655 C94
0 3 1 11 1.189 110.328 E94
0 3 1 12 1.136 106.064 E94
0 3 1 13 1.147 103.645 E94
0 3 1 14 1.048 106.404 E94
0 3 1 15 1.125 107.192 E94
0 3 1 17 1.092 108.602 E94
0 3 1 18 1.120 108.119 E94
0 3 1 20 0.969 111.830 E94
0 3 1 22 0.999 110.522 E94
0 3 1 26 0.742 116.555 E94
0 3 1 34 1.141 107.871 E94
0 3 1 37 1.011 109.833 E94
0 3 1 39 1.136 108.751 E94
0 3 1 40 1.174 106.941 E94
0 3 1 41 1.033 108.216 E94
0 3 1 45 1.221 104.281 E94
0 3 1 63 1.069 107.077 E94
0 3 1 64 1.028 109.186 E94
0 3 1 81 1.167 107.327 E94
0 4 1 4 0.954 114.186 E94
0 4 1 5 0.615 111.417 X94
0 4 1 6 1.273 109.977 E94
0 4 1 8 1.099 111.063 E94
0 4 1 9 1.187 106.750 E94
0 4 1 10 1.117 110.488 E94
0 4 1 13 1.021 110.047 E94
0 4 1 15 1.028 112.432 E94
0 4 1 18 1.187 105.351 E94
0 4 1 22 1.174 102.556 E94
0 4 1 26 0.853 108.999 E94
0 4 1 34 1.148 108.160 E94
0 4 1 37 0.993 111.424 E94
0 5 1 5 0.516 108.836 C94
0 5 1 6 0.781 108.577 C94
0 5 1 8 0.653 110.297 C94
0 5 1 9 0.733 109.894 C94
0 5 1 10 0.740 107.646 C94
0 5 1 11 0.875 107.897 C94
0 5 1 12 0.698 108.162 C94
0 5 1 13 0.613 106.049 E94
0 5 1 14 0.508 113.019 E94
0 5 1 15 0.576 109.609 C94
0 5 1 17 0.634 107.944 X94
0 5 1 18 0.663 106.855 X94
0 5 1 19 0.450 113.195 X94
0 5 1 20 0.706 111.000 C94
0 5 1 22 0.618 110.380 E94
0 5 1 25 0.487 109.486 X94
0 5 1 26 0.466 111.172 X94
0 5 1 34 0.872 106.224 C94
0 5 1 35 0.644 125.663 X94
0 5 1 37 0.627 109.491 C94
0 5 1 39 0.811 106.299 C94
0 5 1 40 0.719 109.870 C94
0 5 1 41 0.525 108.904 C94
0 5 1 43 0.692 109.083 X94
0 5 1 45 0.741 105.197 X94
0 5 1 46 0.719 106.735 X94
0 5 1 54 0.874 106.973 C94
0 5 1 55 0.861 108.507 C94
0 5 1 56 0.814 108.223 C94
0 5 1 57 0.626 110.420 E94
0 5 1 58 0.750 105.481 E94
0 5 1 61 0.710 109.227 X94
0 5 1 62 0.655 113.035 X94
0 5 1 63 0.621 110.467 E94
0 5 1 64 0.622 110.457 E94
0 5 1 67 0.732 106.474 E94
0 5 1 68 0.748 103.817 C94
0 5 1 72 0.547 116.576 X94
0 5 1 73 0.633 107.153 X94
0 5 1 78 0.640 109.078 E94
0 5 1 80 0.684 105.144 E94
0 5 1 81 0.721 107.870 E94
0 6 1 6 1.156 111.368 C94
0 6 1 8 1.333 112.223 E94
0 6 1 9 1.224 116.950 E94
0 6 1 10 1.432 108.568 E94
0 6 1 11 1.593 106.900 E94
0 6 1 15 1.273 112.012 E94
0 6 1 17 1.348 108.655 E94
0 6 1 19 0.906 117.214 E94
0 6 1 20 1.293 108.202 E94
0 6 1 22 1.287 108.913 E94
0 6 1 25 1.171 103.598 E94
0 6 1 26 0.888 118.433 E94
0 6 1 34 1.257 114.975 E94
0 6 1 37 0.878 107.978 C94
0 6 1 39 1.485 106.464 E94
0 6 1 40 1.371 110.779 E94
0 6 1 41 1.333 106.467 E94
0 6 1 45 1.523 104.438 E94
0 6 1 57 1.308 108.467 E94
0 6 1 63 1.351 106.535 E94
0 6 1 64 1.238 111.308 E94
0 8 1 8 1.203 110.856 E94
0 8 1 9 1.133 114.080 E94
0 8 1 10 1.258 108.683 E94
0 8 1 12 1.217 107.251 E94
0 8 1 15 1.120 112.356 E94
0 8 1 20 1.116 109.353 E94
0 8 1 25 1.143 98.698 E94
0 8 1 34 1.138 113.412 E94
0 8 1 37 1.090 110.992 E94
0 8 1 39 1.364 104.193 E94
0 8 1 40 0.964 123.962 E94
0 8 1 41 1.234 103.868 E94
0 8 1 43 1.137 113.596 E94
0 8 1 45 1.583 96.139 E94
0 8 1 57 1.038 114.266 E94
0 8 1 63 1.104 110.598 E94
0 8 1 64 1.156 108.127 E94
0 9 1 10 1.209 110.720 E94
0 9 1 12 1.173 109.152 E94
0 9 1 15 1.024 117.465 E94
0 9 1 25 1.060 102.432 E94
0 9 1 37 1.077 111.565 E94
0 9 1 40 1.084 116.728 E94
0 9 1 80 1.163 107.509 E94
0 10 1 10 1.191 111.995 E94
0 10 1 15 1.161 110.502 E94
0 10 1 17 1.269 105.509 E94
0 10 1 20 1.220 104.838 E94
0 10 1 22 1.132 109.262 E94
0 10 1 25 1.015 104.822 E94
0 10 1 37 1.107 110.423 E94
0 10 1 40 1.264 108.536 E94
0 10 1 41 1.087 110.961 E94
0 10 1 57 1.268 103.622 E94
0 11 1 11 1.638 106.081 C94
0 11 1 15 1.254 109.517 E94
0 11 1 20 1.243 107.637 E94
0 11 1 25 1.244 97.532 E94
0 11 1 34 1.338 108.669 E94
0 11 1 35 1.556 110.367 E94
0 11 1 37 1.151 112.278 E94
0 11 1 41 1.301 105.053 E94
0 11 1 45 1.550 100.991 E94
0 11 1 73 1.303 106.569 E94
0 11 1 75 0.884 114.378 E94
0 12 1 12 1.096 110.422 C94
0 12 1 15 1.146 111.064 E94
0 12 1 18 1.299 104.827 E94
0 12 1 19 0.932 108.971 E94
0 12 1 20 1.081 108.605 E94
0 12 1 22 1.097 108.028 E94
0 12 1 25 0.989 106.118 E94
0 12 1 37 1.076 109.030 E94
0 12 1 39 1.150 110.359 E94
0 12 1 45 1.353 101.430 E94
0 12 1 63 1.071 109.474 E94
0 12 1 64 1.093 108.338 E94
0 13 1 13 1.093 111.645 E94
0 13 1 20 1.084 106.534 E94
0 13 1 22 1.068 107.469 E94
0 13 1 45 1.305 101.383 E94
0 14 1 20 1.021 107.718 E94
0 15 1 15 1.147 111.896 E94
0 15 1 25 1.059 103.308 E94
0 15 1 34 1.222 107.318 E94
0 15 1 37 1.051 110.959 E94
0 15 1 40 1.149 111.005 E94
0 15 1 41 1.263 100.981 E94
0 15 1 63 1.060 110.596 E94
0 15 1 64 1.059 110.703 E94
0 15 1 73 1.289 105.029 E94
0 17 1 37 1.065 110.049 E94
0 18 1 20 1.121 107.960 E94
0 18 1 22 1.283 101.125 E94
0 18 1 37 1.203 104.390 E94
0 18 1 45 1.287 105.273 E94
0 18 1 64 1.093 109.683 E94
0 19 1 54 0.772 119.506 E94
0 20 1 20 1.229 99.084 E94
0 20 1 37 1.052 107.428 E94
0 20 1 45 1.169 106.335 E94
0 22 1 22 0.990 111.226 E94
0 22 1 25 0.885 107.293 E94
0 22 1 34 1.045 112.940 E94
0 22 1 37 1.037 108.586 E94
0 22 1 45 1.182 106.181 E94
0 25 1 25 0.551 127.138 E94
0 25 1 34 0.779 119.271 E94
0 25 1 37 0.784 113.945 E94
0 25 1 40 1.062 102.417 E94
0 25 1 58 0.916 110.234 E94
0 26 1 26 0.625 118.700 E94
0 34 1 34 1.216 109.167 E94
0 34 1 37 1.075 111.275 E94
0 34 1 41 1.048 112.238 E94
0 34 1 63 1.077 111.412 E94
0 34 1 73 1.142 110.240 E94
0 37 1 37 0.986 111.315 E94
0 37 1 40 1.129 109.188 E94
0 37 1 43 1.074 111.478 E94
0 37 1 45 1.259 102.800 E94
0 37 1 57 0.981 112.047 E94
0 37 1 64 1.175 102.239 E94
0 37 1 68 1.100 109.983 E94
0 37 1 78 1.005 110.638 E94
0 37 1 81 1.176 107.040 E94
0 39 1 39 1.260 108.547 E94
0 40 1 40 1.182 112.005 E94
0 40 1 55 1.322 105.786 E94
0 40 1 63 1.032 114.505 E94
0 40 1 64 1.000 116.376 E94
0 41 1 41 1.082 105.400 E94
0 41 1 63 1.061 107.112 E94
0 41 1 81 1.093 110.553 E94
0 45 1 45 1.391 102.088 E94
0 0 2 0 0.000 119.400 0:*-2-* MMFF94 DEF
1 0 2 0 0.000 118.200 0:*-2-* MMFF94 DEF
2 0 2 0 0.000 120.800 2::*-2-* MMFF94 DEF
3 0 2 0 0.000 62.600 3::*-2-* MMFF94 DEF
6 0 2 0 0.000 60.500 6:*-2-* MMFF94 DEF
0 1 2 1 0.752 118.043 C94
0 1 2 2 0.672 122.141 C94
1 1 2 2 0.684 116.929 C94
1 1 2 3 0.698 116.104 C94
0 1 2 4 0.828 125.045 E94
1 1 2 4 0.846 121.613 E94
0 1 2 5 0.446 120.108 C94
0 1 2 6 1.160 115.518 E94
0 1 2 10 1.015 116.707 E94
0 1 2 12 0.983 115.343 E94
0 1 2 13 0.964 115.395 E94
0 1 2 15 0.939 119.465 E94
0 1 2 17 0.883 121.868 E94
0 1 2 18 0.961 117.918 E94
0 1 2 20 0.880 118.310 E94
0 1 2 22 0.873 119.114 E94
0 1 2 30 0.826 124.605 E94
1 1 2 37 0.721 116.064 C94
0 1 2 40 0.982 118.515 E94
0 1 2 45 1.121 109.921 E94
0 1 2 56 1.006 117.192 E94
1 1 2 63 0.768 127.945 E94
1 1 2 64 0.966 113.884 E94
1 1 2 67 1.115 110.185 E94
1 2 2 2 0.747 121.550 C94
2 2 2 2 0.796 126.284 E94
6 2 2 2 0.173 60.549 E94
1 2 2 3 0.545 111.297 C94
2 2 2 3 0.893 118.456 E94
5 2 2 3 0.184 59.145 E94
1 2 2 4 0.902 121.053 E94
2 2 2 4 0.889 119.794 E94
0 2 2 5 0.535 121.004 C94
1 2 2 5 0.463 118.442 C94
0 2 2 6 1.117 121.267 C94
1 2 2 6 1.204 114.538 E94
1 2 2 9 0.960 123.536 E94
2 2 2 9 1.045 116.273 E94
0 2 2 10 1.003 120.828 E94
1 2 2 10 1.026 117.324 E94
0 2 2 11 1.089 119.100 X94
1 2 2 11 1.090 116.828 E94
0 2 2 12 0.931 120.132 X94
1 2 2 12 0.957 117.526 E94
0 2 2 13 0.867 122.717 E94
0 2 2 14 0.818 122.584 E94
1 2 2 14 0.819 122.344 E94
0 2 2 15 0.931 121.553 E94
1 2 2 15 0.949 119.466 E94
0 2 2 17 0.977 117.167 E94
0 2 2 18 1.044 114.561 E94
0 2 2 19 0.668 124.721 E94
0 2 2 20 0.931 117.784 E94
0 2 2 22 0.809 126.820 E94
3 2 2 22 0.149 66.165 E94
0 2 2 25 0.700 123.830 E94
0 2 2 34 1.066 116.151 E94
0 2 2 35 0.911 137.103 X94
1 2 2 37 0.598 117.508 C94
2 2 2 37 0.817 124.229 E94
1 2 2 39 0.976 122.360 E94
0 2 2 40 0.773 126.830 C94
1 2 2 40 0.976 120.132 E94
0 2 2 41 0.432 110.442 C94
0 2 2 43 1.144 111.808 E94
0 2 2 45 1.194 109.231 X94
1 2 2 45 1.062 113.984 E94
0 2 2 46 1.005 121.534 E94
0 2 2 55 0.995 121.154 E94
0 2 2 56 1.234 108.879 E94
0 2 2 62 0.808 135.269 X94
1 2 2 63 0.948 118.277 E94
1 2 2 64 0.866 123.528 E94
2 2 2 64 0.859 121.998 E94
1 2 2 67 1.132 112.136 E94
0 2 2 72 0.770 134.269 X94
1 2 2 81 1.078 116.541 E94
2 3 2 3 0.853 120.370 E94
2 3 2 4 0.878 119.739 E94
1 3 2 5 0.487 117.291 C94
1 3 2 6 1.142 116.738 E94
2 3 2 9 1.005 117.648 E94
1 3 2 10 1.039 115.698 E94
1 3 2 11 1.150 112.876 E94
1 3 2 12 0.997 114.732 E94
1 3 2 13 0.946 116.643 E94
1 3 2 14 0.891 117.111 E94
1 3 2 15 1.023 114.635 E94
1 3 2 20 0.870 119.265 E94
1 3 2 22 0.816 123.510 E94
1 3 2 30 1.025 112.209 E94
1 3 2 34 1.099 111.723 E94
1 3 2 35 1.141 118.767 E94
2 3 2 37 0.868 119.758 E94
1 3 2 40 1.024 116.408 E94
1 3 2 41 0.855 119.505 E94
1 3 2 43 1.046 114.257 E94
1 3 2 45 1.077 112.401 E94
1 3 2 46 1.066 114.841 E94
2 4 2 4 0.832 124.158 E94
0 4 2 5 0.573 121.000 #E94
1 4 2 5 0.545 120.000 #E94
2 4 2 9 0.973 120.845 E94
1 4 2 15 0.906 122.447 E94
1 4 2 18 0.947 119.537 E94
1 4 2 30 0.819 126.938 E94
2 4 2 37 0.864 121.093 E94
1 4 2 40 1.083 114.355 E94
1 4 2 45 1.158 109.426 E94
2 4 2 63 0.860 122.442 E94
0 5 2 5 0.365 119.523 C94
0 5 2 6 0.589 108.757 C94
1 5 2 9 0.643 117.000 #E94
0 5 2 10 0.667 114.859 E94
0 5 2 11 0.795 108.186 X94
0 5 2 12 0.622 110.650 X94
0 5 2 13 0.566 113.513 E94
0 5 2 15 0.546 119.562 E94
0 5 2 17 0.492 124.000 #E94
0 5 2 18 0.548 119.053 E94
0 5 2 22 0.534 120.000 #E94
0 5 2 25 0.395 124.000 #E94
0 5 2 30 0.572 120.000 #E94
0 5 2 35 0.682 124.164 X94
1 5 2 37 0.491 117.423 C94
1 5 2 39 0.655 115.724 E94
0 5 2 40 0.568 112.322 C94
0 5 2 41 0.294 123.706 C94
0 5 2 45 0.728 107.774 X94
0 5 2 55 0.651 116.000 #E94
0 5 2 62 0.568 125.344 X94
1 5 2 63 0.550 120.000 #E94
1 5 2 64 0.546 120.000 #E94
0 5 2 72 0.531 122.009 X94
1 5 2 81 0.665 115.000 #E94
1 6 2 9 1.214 120.520 E94
0 6 2 10 1.311 115.921 E94
0 6 2 22 1.080 120.560 E94
0 6 2 35 1.172 132.391 E94
1 6 2 37 1.198 114.441 E94
0 6 2 40 1.239 119.073 E94
0 6 2 45 1.637 102.438 E94
1 9 2 10 1.098 119.802 E94
1 9 2 15 0.915 127.574 E94
2 9 2 37 0.981 119.536 E94
1 9 2 40 0.922 130.521 E94
0 10 2 12 1.144 112.723 E94
0 10 2 15 1.078 117.519 E94
0 10 2 25 1.144 100.818 E94
1 10 2 37 1.021 117.139 E94
0 10 2 40 0.988 126.034 E94
0 10 2 41 0.951 120.000 E94
0 12 2 12 1.012 119.105 E94
0 12 2 17 1.110 114.206 E94
0 12 2 18 1.201 110.553 E94
0 12 2 19 0.704 126.646 E94
0 12 2 20 0.903 120.563 E94
0 12 2 30 0.892 122.753 E94
1 12 2 37 0.976 116.136 E94
0 12 2 45 1.076 115.543 E94
0 13 2 18 1.132 113.616 E94
0 15 2 15 0.996 123.027 E94
0 15 2 35 0.950 133.654 E94
1 15 2 37 1.007 115.757 E94
0 15 2 40 0.895 128.924 E94
0 17 2 17 1.051 117.955 E94
1 18 2 37 1.183 106.608 E94
0 22 2 22 0.841 122.108 E94
3 22 2 22 0.180 58.963 E94
1 22 2 37 0.806 124.693 E94
1 30 2 37 0.849 123.816 E94
1 35 2 37 0.991 128.032 E94
0 40 2 40 0.949 128.436 E94
0 40 2 56 1.072 120.987 E94
1 40 2 63 0.922 124.268 E94
1 40 2 64 0.955 121.881 E94
0 40 2 72 0.820 135.317 E94
0 45 2 45 1.284 108.095 E94
2 64 2 64 0.888 120.342 E94
0 0 3 0 0.000 117.300 0:*-3-* MMFF94 DEF
1 0 3 0 0.000 115.800 1:*-3-* MMFF94 DEF
4 0 3 0 0.000 90.800 4:*-3-* MMFF94 DEF
7 0 3 0 0.000 91.100 7:*-3-* MMFF94 DEF
8 0 3 0 0.000 88.900 7:*-3-* MMFF94 DEF
0 1 3 1 1.151 118.016 C94
1 1 3 2 1.106 116.853 C94
1 1 3 3 1.214 114.612 C94
0 1 3 5 0.808 117.280 C94
0 1 3 6 1.043 109.716 C94
0 1 3 7 0.938 124.410 C94
0 1 3 9 0.978 119.788 E94
1 1 3 9 1.038 115.132 E94
0 1 3 10 0.984 112.735 C94
0 1 3 12 1.007 113.972 E94
0 1 3 15 1.024 113.612 E94
0 1 3 16 0.949 119.986 E94
0 1 3 18 0.732 134.097 E94
0 1 3 20 0.830 120.312 E94
0 1 3 22 0.928 115.001 E94
0 1 3 35 1.058 122.808 E94
1 1 3 37 1.051 115.191 C94
1 1 3 39 1.178 107.895 E94
0 1 3 40 0.979 118.457 E94
0 1 3 41 0.897 116.681 E94
0 1 3 43 1.046 113.731 X94
0 1 3 45 1.132 109.019 E94
0 1 3 51 1.160 116.573 X94
0 1 3 53 1.052 115.065 X94
0 1 3 54 1.135 111.322 E94
1 1 3 58 1.162 108.129 E94
0 1 3 62 1.119 111.523 E94
1 1 3 63 0.909 117.001 E94
1 1 3 64 0.887 118.253 E94
0 1 3 67 1.142 110.666 E94
0 1 3 74 1.010 116.851 X94
0 1 3 75 0.646 128.037 X94
2 2 3 2 0.976 112.562 E94
6 2 3 2 0.157 62.792 E94
2 2 3 3 0.957 113.239 E94
1 2 3 5 0.901 115.350 C94
1 2 3 6 0.932 106.510 C94
1 2 3 7 0.936 122.623 C94
1 2 3 9 0.831 122.253 C94
2 2 3 9 1.120 111.408 E94
1 2 3 10 1.042 111.721 C94
1 2 3 12 0.901 120.769 E94
1 2 3 15 1.057 112.105 E94
1 2 3 16 0.881 124.850 E94
1 2 3 22 0.969 113.027 E94
1 2 3 25 0.853 109.794 E94
2 2 3 37 0.973 112.935 E94
2 2 3 39 1.197 107.592 E94
1 2 3 40 0.910 123.437 E94
1 2 3 43 1.105 111.169 E94
1 2 3 53 1.082 114.032 E94
1 2 3 54 1.012 118.588 E94
1 2 3 55 1.186 107.278 E94
1 2 3 56 1.151 108.909 E94
2 2 3 63 0.918 116.947 E94
2 2 3 64 1.033 110.084 E94
1 2 3 67 1.022 117.597 E94
2 3 3 3 0.822 121.775 E94
8 3 3 3 1.280 89.965 E94
1 3 3 5 0.943 113.762 C94
1 3 3 6 0.935 103.030 C94
1 3 3 7 0.919 117.024 C94
1 3 3 9 1.050 115.704 E94
1 3 3 10 1.129 110.421 E94
1 3 3 12 1.053 111.492 E94
1 3 3 15 1.390 97.562 E94
1 3 3 16 1.092 111.888 E94
1 3 3 20 0.977 110.910 E94
1 3 3 22 1.010 110.295 E94
8 3 3 30 1.353 87.789 E94
2 3 3 37 0.932 114.949 E94
2 3 3 39 1.237 105.384 E94
1 3 3 40 1.003 117.124 E94
1 3 3 41 0.790 124.361 E94
1 3 3 45 0.919 121.023 E94
1 3 3 53 1.170 109.169 E94
2 3 3 63 0.981 112.685 E94
2 3 3 64 0.880 118.840 E94
1 3 3 67 1.119 111.860 E94
1 4 3 6 1.269 111.750 E94
1 4 3 7 1.126 120.852 E94
1 4 3 9 1.192 109.833 E94
2 4 3 37 0.964 114.081 E94
0 5 3 5 0.594 116.699 C94
0 5 3 6 0.819 108.253 C94
0 5 3 7 0.670 123.439 C94
0 5 3 9 0.623 119.491 C94
1 5 3 9 0.638 117.168 E94
0 5 3 10 0.874 111.761 C94
0 5 3 16 0.522 124.405 E94
1 5 3 37 0.564 116.400 E94
0 5 3 40 0.959 111.684 C94
0 5 3 53 0.644 118.000 #E94
0 5 3 54 0.816 115.471 C94
1 5 3 63 0.559 118.000 #E94
1 5 3 64 0.566 117.000 #E94
0 5 3 67 0.700 113.698 E94
0 6 3 6 1.678 109.094 E94
0 6 3 7 1.155 124.425 C94
0 6 3 9 1.275 119.478 E94
1 6 3 9 1.416 111.868 E94
0 6 3 10 1.405 112.187 E94
0 6 3 16 1.269 116.317 E94
0 6 3 20 1.182 113.581 E94
4 6 3 20 1.495 93.130 E94
0 6 3 22 1.276 110.826 E94
7 6 3 30 1.530 93.191 E94
1 6 3 37 0.808 102.881 C94
1 6 3 39 1.611 104.655 E94
0 6 3 40 1.371 113.565 E94
0 6 3 41 1.477 102.658 E94
0 6 3 43 1.330 114.183 E94
0 6 3 48 1.315 115.328 E94
0 6 3 51 1.409 120.427 E94
0 6 3 54 1.495 110.510 E94
0 6 3 62 1.421 112.542 E94
1 6 3 63 1.339 109.082 E94
1 6 3 64 1.267 111.993 E94
1 6 3 80 1.256 113.698 E94
1 7 3 9 1.147 127.084 E94
0 7 3 10 0.907 127.152 C94
0 7 3 12 0.984 130.049 E94
0 7 3 15 1.101 123.313 E94
0 7 3 20 0.713 129.492 C94
0 7 3 22 1.093 121.851 E94
1 7 3 30 0.972 129.010 E94
1 7 3 37 0.734 119.968 C94
1 7 3 39 1.352 116.727 E94
0 7 3 41 1.281 112.087 E94
0 7 3 43 1.163 124.549 X94
0 7 3 48 1.114 127.879 E94
1 7 3 54 1.288 114.184 E94
0 7 3 55 1.258 120.056 E94
0 7 3 56 1.175 123.854 E94
1 7 3 58 1.323 117.081 E94
0 7 3 62 1.129 129.349 E94
1 7 3 63 1.036 126.456 E94
1 7 3 64 1.071 124.133 E94
1 7 3 78 0.955 132.047 E94
1 9 3 9 1.119 120.094 E94
2 9 3 9 1.021 124.131 E94
0 9 3 10 1.105 120.697 E94
1 9 3 10 1.154 116.608 E94
0 9 3 12 1.056 118.046 E94
0 9 3 15 1.036 119.679 E94
1 9 3 15 1.042 118.787 E94
1 9 3 16 0.936 127.665 E94
0 9 3 17 1.035 117.902 E94
0 9 3 18 1.121 114.698 E94
0 9 3 20 0.951 120.437 E94
0 9 3 22 1.040 116.861 E94
0 9 3 25 0.955 109.442 E94
0 9 3 35 1.054 134.470 E94
1 9 3 37 0.997 119.569 E94
2 9 3 37 1.060 114.740 E94
0 9 3 40 0.844 128.078 C94
1 9 3 40 1.018 124.152 E94
0 9 3 41 1.114 112.513 E94
0 9 3 45 1.497 102.140 E94
2 9 3 54 1.244 108.056 E94
1 9 3 57 1.038 118.096 E94
1 9 3 63 1.004 120.054 E94
1 9 3 64 1.053 117.060 E94
1 9 3 80 0.959 124.150 E94
0 10 3 10 1.612 114.923 C94
0 10 3 15 1.167 112.206 E94
0 10 3 16 1.005 123.150 E94
0 10 3 18 1.299 106.052 E94
0 10 3 20 1.019 115.213 E94
4 10 3 20 1.338 92.724 E94
0 10 3 22 1.076 113.651 E94
7 10 3 30 1.438 90.508 E94
0 10 3 35 1.223 122.649 E94
1 10 3 37 1.101 112.495 E94
1 10 3 39 1.434 104.419 E94
0 10 3 40 1.093 119.697 E94
0 10 3 43 1.144 115.929 E94
0 10 3 51 1.375 114.685 E94
0 10 3 55 1.286 109.590 E94
0 10 3 56 1.200 113.168 E94
1 10 3 63 1.075 114.623 E94
1 10 3 64 1.098 113.233 E94
1 10 3 78 1.182 109.543 E94
0 11 3 40 1.296 113.244 E94
0 11 3 75 0.850 120.964 E94
0 12 3 40 1.095 115.284 E94
1 12 3 63 0.965 117.217 E94
0 12 3 74 1.110 116.502 E94
0 15 3 15 1.109 115.620 E94
0 15 3 16 0.981 124.329 E94
0 15 3 17 1.191 110.607 E94
0 15 3 18 1.061 118.034 E94
4 15 3 20 1.345 91.041 E94
1 15 3 30 1.026 113.753 E94
1 15 3 37 1.037 113.305 E94
0 15 3 40 1.066 117.388 E94
1 15 3 57 0.896 122.260 E94
0 15 3 67 1.407 102.583 E94
0 15 3 74 1.076 119.117 E94
1 16 3 30 0.991 117.695 E94
0 16 3 35 1.030 130.230 E94
1 16 3 37 0.934 121.415 E94
1 16 3 39 1.004 123.196 E94
0 16 3 62 0.963 126.347 E94
1 16 3 63 1.006 117.454 E94
1 16 3 64 1.064 114.110 E94
0 17 3 17 0.939 123.528 E94
1 18 3 37 0.948 118.188 E94
4 20 3 20 1.495 94.800 C94
4 20 3 22 1.286 89.459 E94
7 20 3 37 1.282 89.733 E94
4 20 3 43 1.384 90.526 E94
0 22 3 22 0.932 115.334 E94
4 22 3 22 1.496 83.915 E94
1 22 3 37 0.940 114.995 E94
1 25 3 37 0.677 123.404 E94
0 25 3 67 0.661 131.520 E94
2 37 3 37 0.933 115.566 E94
1 37 3 40 0.987 118.790 E94
1 37 3 41 0.864 119.565 E94
1 37 3 43 1.125 110.383 X94
1 37 3 45 1.120 110.268 E94
1 37 3 54 1.033 117.645 E94
1 37 3 62 1.085 114.132 E94
2 37 3 63 0.934 116.163 E94
2 37 3 64 0.955 114.701 E94
1 37 3 67 1.084 114.460 E94
2 39 3 39 1.231 112.582 E94
0 40 3 40 1.146 117.002 C94
1 40 3 63 0.888 126.089 E94
1 40 3 64 1.145 110.889 E94
0 40 3 75 0.790 122.163 E94
0 45 3 53 1.382 105.849 E94
1 55 3 64 1.267 104.747 E94
2 64 3 64 0.989 113.280 E94
0 0 4 0 0.000 180.000 0:*-4-* MMFF94 DEF
1 0 4 0 0.000 180.000 1:*-4-* MMFF94 DEF
0 1 4 4 0.423 180.000 E94
0 1 4 42 0.463 180.000 E94
0 2 4 2 0.442 180.000 E94
1 2 4 4 0.432 180.000 E94
0 2 4 30 0.444 180.000 E94
1 2 4 42 0.474 180.000 E94
1 3 4 4 0.427 180.000 E94
1 3 4 42 0.469 180.000 E94
0 4 4 5 0.281 180.000 E94
0 4 4 6 0.551 180.000 E94
0 4 4 10 0.486 180.000 E94
1 4 4 37 0.430 180.000 E94
0 7 4 9 0.648 180.000 E94
1 9 4 42 0.537 180.000 E94
0 15 4 42 0.487 180.000 E94
0 20 4 42 0.469 180.000 E94
0 22 4 42 0.472 180.000 E94
1 37 4 42 0.472 180.000 E94
0 42 4 43 0.541 180.000 E94
1 42 4 63 0.474 180.000 E94
1 42 4 64 0.473 180.000 E94
0 0 6 0 0.000 110.400 0:*-6-* MMFF94 DEF
3 0 6 0 0.000 57.900 3::*-6-* MMFF94 DEF
4 0 6 0 0.000 90.200 4:*-6-* MMFF94 DEF
0 1 6 1 1.197 106.926 C94
0 1 6 2 0.967 103.614 C94
0 1 6 3 0.923 108.055 C94
0 1 6 6 1.884 103.905 E94
0 1 6 8 1.629 105.422 E94
0 1 6 9 1.628 106.496 E94
0 1 6 10 1.656 105.317 E94
0 1 6 15 1.480 111.230 E94
0 1 6 17 1.493 111.951 E94
0 1 6 18 1.370 116.346 E94
0 1 6 19 1.093 114.943 E94
0 1 6 20 1.316 112.833 E94
0 1 6 21 0.793 106.503 C94
0 1 6 22 1.391 109.759 E94
0 1 6 25 1.095 115.581 X94
0 1 6 26 1.170 112.081 E94
0 1 6 37 1.075 102.846 C94
0 1 6 40 1.719 103.733 E94
0 1 6 41 1.454 109.046 E94
0 1 6 43 1.642 105.462 E94
0 1 6 45 1.642 105.875 X94
0 1 6 63 1.449 109.545 E94
0 1 6 64 1.512 106.848 E94
0 2 6 2 1.354 113.339 E94
0 2 6 3 0.671 98.438 C94
0 2 6 18 1.365 117.169 E94
0 2 6 25 1.025 120.078 E94
0 2 6 29 0.816 105.727 C94
0 2 6 37 1.418 110.694 E94
0 2 6 57 1.341 114.785 E94
0 3 6 3 1.455 110.067 E94
0 3 6 4 1.409 112.404 E94
0 3 6 8 1.648 105.872 E94
0 3 6 10 1.596 108.437 E94
0 3 6 18 1.274 121.468 E94
0 3 6 19 1.019 119.840 E94
0 3 6 20 1.379 111.381 E94
4 3 6 20 1.748 91.216 E94
0 3 6 22 1.328 113.491 E94
0 3 6 24 0.583 111.948 C94
0 3 6 25 1.006 121.410 E94
0 3 6 29 0.876 111.417 E94
0 3 6 37 0.614 95.300 C94
0 3 6 64 1.424 111.483 E94
0 4 6 18 1.423 115.233 E94
0 6 6 21 1.362 95.697 E94
0 8 6 21 0.832 99.409 C94
0 9 6 21 1.115 101.592 E94
0 10 6 21 0.923 99.688 C94
0 18 6 18 1.334 125.242 E94
0 18 6 33 0.812 115.364 X94
0 18 6 37 1.429 114.473 E94
0 18 6 39 1.558 114.152 E94
0 18 6 43 1.710 108.479 E94
0 19 6 19 0.642 141.096 E94
0 19 6 21 0.597 118.204 X94
0 19 6 37 0.941 124.421 E94
4 20 6 20 1.339 89.100 C94
0 20 6 21 0.944 104.587 E94
0 20 6 37 1.394 110.394 E94
0 21 6 40 1.124 101.417 E94
0 21 6 43 1.058 103.253 E94
0 21 6 54 1.175 100.000 #E94
0 21 6 55 1.139 101.000 #E94
3 22 6 22 0.242 58.680 E94
3 22 6 43 0.279 57.087 E94
0 24 6 25 0.607 118.533 X94
0 25 6 25 0.777 129.375 E94
0 25 6 37 1.099 115.923 E94
0 26 6 37 1.090 116.692 E94
0 29 6 30 0.986 108.000 #E94
0 29 6 37 0.726 105.409 C94
0 29 6 64 0.923 108.922 E94
0 37 6 37 1.462 108.967 E94
0 37 6 58 1.607 108.274 E94
0 0 8 0 0.000 110.400 0:*-8-* MMFF94 DEF
3 0 8 0 0.000 58.500 3::*-8-* MMFF94 DEF
4 0 8 0 0.000 95.000 4:*-8-* MMFF94 DEF
0 1 8 1 1.090 107.018 C94
0 1 8 6 1.297 102.829 C94
0 1 8 8 1.347 105.708 E94
0 1 8 9 1.182 114.240 E94
0 1 8 10 1.307 108.079 E94
0 1 8 15 1.085 118.283 E94
0 1 8 17 1.096 117.478 E94
0 1 8 19 0.779 122.759 E94
0 1 8 20 1.221 105.873 E94
0 1 8 22 1.147 109.200 E94
0 1 8 23 0.763 109.062 C94
0 1 8 25 0.865 117.482 E94
0 1 8 26 0.926 112.630 E94
0 1 8 40 1.363 105.609 E94
0 1 8 45 1.266 110.149 E94
0 1 8 46 1.265 111.092 E94
0 6 8 6 1.776 107.296 E94
0 6 8 17 1.664 105.334 E94
0 6 8 22 1.456 107.100 E94
0 6 8 23 0.861 100.510 C94
3 8 8 8 0.230 60.000 E94
0 8 8 23 0.792 108.917 E94
0 8 8 25 1.068 110.595 E94
0 8 8 26 1.047 110.816 E94
0 9 8 23 0.832 108.864 E94
4 10 8 20 1.805 84.690 E94
0 10 8 23 0.846 106.788 E94
0 12 8 22 1.227 107.439 E94
0 15 8 19 0.845 125.674 E94
4 17 8 17 1.198 110.056 E94
0 17 8 23 0.647 116.842 E94
0 19 8 23 0.542 112.000 #E94
4 20 8 20 1.103 90.370 C94
0 20 8 23 0.684 113.359 C94
3 22 8 22 0.209 57.087 E94
0 22 8 23 0.697 110.033 E94
0 22 8 25 0.896 115.361 E94
0 23 8 23 0.595 105.998 C94
0 23 8 25 0.510 117.000 #E94
0 23 8 26 0.553 110.959 E94
0 23 8 34 0.808 109.000 #E94
0 23 8 39 0.757 111.820 E94
0 23 8 40 0.819 108.120 E94
0 23 8 43 0.857 106.222 E94
0 23 8 55 0.868 106.000 #E94
0 23 8 56 0.876 105.092 E94
0 0 9 0 0.000 111.500 0:*-9-* MMFF94 DEF
1 0 9 0 0.000 109.100 1:*-9-* MMFF94 DEF
0 1 9 3 0.878 106.409 C94
0 1 9 9 1.306 110.005 E94
0 1 9 53 1.216 113.995 X94
0 1 9 67 1.391 106.413 E94
1 2 9 3 1.242 109.856 E94
1 2 9 9 1.306 112.528 E94
1 3 9 3 1.204 111.488 E94
1 3 9 4 1.194 113.272 E94
0 3 9 6 1.579 106.872 E94
0 3 9 8 1.386 108.822 E94
1 3 9 9 1.390 108.355 E94
0 3 9 10 1.365 109.548 E94
0 3 9 12 1.373 103.303 E94
0 3 9 15 1.265 110.780 E94
0 3 9 18 1.205 114.743 E94
0 3 9 20 1.198 109.751 E94
0 3 9 25 0.873 119.927 E94
0 3 9 27 0.818 108.779 C94
0 3 9 34 1.355 108.199 E94
0 3 9 35 1.511 109.907 E94
1 3 9 37 1.185 111.663 E94
1 3 9 39 1.396 108.538 E94
0 3 9 40 1.365 109.440 E94
0 3 9 41 1.169 112.551 E94
0 3 9 45 1.369 109.796 E94
1 3 9 53 1.351 110.578 E94
1 3 9 54 1.643 98.943 E94
0 3 9 55 1.431 106.195 E94
0 3 9 56 1.375 109.289 E94
1 3 9 57 1.125 115.780 E94
1 3 9 63 1.247 109.989 E94
1 3 9 64 1.302 106.461 E94
1 3 9 78 1.323 106.641 E94
1 3 9 81 1.567 101.581 E94
0 4 9 19 0.456 161.741 E94
1 4 9 67 1.402 108.868 E94
0 6 9 67 1.794 105.043 E94
0 9 9 10 1.518 109.154 E94
1 9 9 37 1.397 108.014 E94
0 9 9 40 1.594 106.413 E94
0 9 9 62 1.390 114.417 E94
1 9 9 63 1.320 112.325 E94
1 9 9 64 1.352 109.711 E94
1 37 9 53 1.343 110.162 E94
1 37 9 67 1.296 111.871 E94
0 40 9 67 1.538 108.056 E94
1 53 9 64 1.318 111.149 E94
0 0 10 0 0.000 117.500 0:*-10-* MMFF94 DEF
3 0 10 0 0.000 58.900 3::*-10-* MMFF94 DEF
4 0 10 0 0.000 92.900 4:*-10-* MMFF94 DEF
0 1 10 1 1.117 117.909 C94
0 1 10 2 1.004 118.916 E94
0 1 10 3 0.821 119.600 C94
0 1 10 6 1.179 108.865 C94
0 1 10 8 1.137 116.189 E94
0 1 10 9 1.132 117.005 E94
0 1 10 10 1.247 111.009 E94
0 1 10 17 1.014 122.388 E94
0 1 10 20 0.960 119.679 E94
0 1 10 25 0.745 125.390 E94
0 1 10 28 0.552 120.066 C94
0 1 10 37 1.038 116.332 E94
0 1 10 39 1.060 120.838 E94
0 1 10 40 1.194 113.314 E94
0 1 10 41 1.031 118.033 E94
0 1 10 45 1.268 109.599 E94
0 1 10 63 0.949 122.185 E94
0 1 10 64 0.960 121.315 E94
0 2 10 2 1.146 112.878 E94
0 2 10 3 1.000 120.703 E94
0 2 10 6 1.405 111.609 E94
0 2 10 20 1.132 111.544 E94
0 2 10 28 0.638 118.553 E94
0 2 10 37 0.977 121.506 E94
0 3 10 3 0.709 120.274 C94
0 3 10 4 0.864 130.236 E94
0 3 10 6 0.960 110.133 C94
0 3 10 8 1.168 116.075 E94
4 3 10 8 1.527 93.608 E94
0 3 10 9 1.174 116.443 E94
0 3 10 10 1.184 115.377 E94
0 3 10 13 0.998 118.867 E94
0 3 10 14 0.871 124.162 E94
0 3 10 15 1.076 118.969 E94
0 3 10 17 1.132 116.612 E94
0 3 10 20 0.936 122.540 E94
4 3 10 20 1.371 93.349 E94
0 3 10 22 0.975 120.929 E94
0 3 10 25 0.794 122.157 E94
0 3 10 26 0.848 117.912 E94
0 3 10 28 0.575 120.277 C94
0 3 10 34 1.251 112.201 E94
0 3 10 35 1.395 112.633 E94
0 3 10 37 1.023 118.596 E94
0 3 10 40 1.216 113.680 E94
0 3 10 41 1.098 115.913 E94
0 3 10 45 1.212 113.447 E94
0 3 10 63 1.091 115.381 E94
0 3 10 64 1.048 117.574 E94
0 4 10 20 0.816 131.702 E94
0 6 10 28 0.829 113.214 E94
0 6 10 37 1.393 111.476 E94
0 8 10 28 0.703 117.160 E94
0 8 10 37 1.167 115.599 E94
0 9 10 26 0.847 123.206 E94
0 9 10 28 0.751 114.501 E94
0 9 10 37 1.222 113.553 E94
0 9 10 39 1.310 115.309 E94
0 10 10 28 0.735 114.715 E94
0 10 10 41 1.237 113.743 E94
0 15 10 28 0.614 119.033 E94
4 20 10 20 1.381 91.694 E94
0 20 10 28 0.555 123.394 E94
0 20 10 37 1.006 117.703 E94
3 22 10 22 0.202 58.894 E94
0 22 10 28 0.605 119.583 E94
0 25 10 28 0.447 122.785 E94
0 28 10 28 0.435 115.630 C94
0 28 10 34 0.757 113.000 #E94
0 28 10 35 0.836 114.000 #E94
0 28 10 37 0.628 118.227 E94
0 28 10 40 0.754 113.000 #E94
0 28 10 41 0.560 128.067 E94
0 28 10 63 0.640 118.099 E94
0 28 10 64 0.643 117.575 E94
0 37 10 40 1.232 112.412 E94
0 0 15 0 0.000 97.900 0:*-15-* MMFF94 DEF
4 0 15 0 0.000 80.200 4:*-15-* MMFF94 DEF
0 1 15 1 1.654 97.335 C94
0 1 15 2 1.321 97.853 E94
0 1 15 3 1.325 97.326 E94
0 1 15 4 1.344 97.370 E94
0 1 15 9 1.725 89.814 E94
0 1 15 15 1.377 100.316 C94
0 1 15 18 1.309 101.641 E94
0 1 15 19 1.007 102.069 E94
0 1 15 20 1.366 94.913 E94
0 1 15 22 1.268 99.768 E94
0 1 15 25 0.967 104.732 E94
0 1 15 30 1.379 95.613 E94
0 1 15 37 1.439 97.111 C94
0 1 15 40 1.555 94.643 E94
0 1 15 57 1.301 98.686 E94
0 1 15 63 1.304 98.330 E94
0 1 15 64 1.306 98.066 E94
0 1 15 71 0.931 96.494 C94
0 2 15 2 1.434 95.108 E94
0 2 15 3 1.318 98.813 E94
0 2 15 4 1.426 95.780 E94
0 2 15 15 1.457 97.789 E94
0 2 15 37 1.362 96.942 E94
0 2 15 43 1.709 90.872 E94
0 3 15 3 1.402 95.424 E94
0 3 15 6 1.804 94.075 E94
0 3 15 15 1.403 99.399 E94
4 3 15 20 1.666 79.842 E94
0 3 15 37 1.308 98.541 E94
0 3 15 63 1.390 96.051 E94
0 3 15 71 0.830 97.000 #E94
0 6 15 37 1.679 97.231 E94
0 8 15 8 1.444 105.143 E94
0 8 15 37 1.446 98.976 E94
0 9 15 9 1.626 98.524 E94
0 9 15 64 1.504 97.105 E94
0 10 15 15 1.415 103.715 E94
0 12 15 37 1.428 97.534 E94
0 15 15 15 1.413 104.893 E94
0 15 15 18 1.563 99.173 E94
0 15 15 37 1.361 100.790 E94
0 15 15 64 1.332 102.040 E94
0 15 15 71 0.787 99.239 C94
4 20 15 30 1.978 73.428 E94
0 20 15 37 1.361 95.589 E94
0 25 15 25 0.947 99.505 E94
4 25 15 25 1.030 87.982 E94
0 25 15 26 1.002 96.851 E94
0 25 15 37 1.172 95.428 E94
0 26 15 37 1.144 96.710 E94
4 30 15 30 1.732 79.546 E94
0 37 15 37 1.295 98.802 E94
0 37 15 63 1.379 96.197 E94
0 37 15 64 1.286 99.423 E94
0 37 15 71 0.813 96.222 C94
0 71 15 71 0.734 93.377 C94
0 0 17 0 0.000 99.400 0:*-17-* MMFF94 DEF
4 0 17 0 0.000 78.400 4:*-17-* MMFF94 DEF
0 1 17 1 1.415 93.266 X94
0 1 17 2 1.387 94.732 E94
0 1 17 3 1.430 92.852 E94
0 1 17 6 1.863 92.132 E94
0 1 17 7 1.408 107.104 X94
0 1 17 8 1.661 91.498 E94
0 1 17 10 1.547 94.839 E94
0 1 17 20 1.453 91.368 E94
0 1 17 22 1.423 92.591 E94
0 1 17 37 1.376 94.911 E94
0 2 17 2 1.313 97.901 E94
0 2 17 7 1.478 105.412 E94
0 2 17 43 1.207 108.882 E94
0 3 17 7 1.513 103.431 E94
0 6 17 6 2.164 97.766 E94
0 6 17 7 1.850 107.431 E94
0 7 17 8 1.438 113.808 E94
0 7 17 10 1.525 110.549 E94
0 7 17 20 1.442 104.737 E94
0 7 17 22 1.449 104.928 E94
0 7 17 37 1.500 104.313 E94
4 8 17 20 1.891 78.354 E94
0 8 17 37 1.687 91.169 E94
0 37 17 37 1.487 91.633 E94
0 0 18 0 0.000 104.600 0:*-18-* MMFF94 DEF
4 0 18 0 0.000 80.300 4:*-18-* MMFF94 DEF
0 1 18 1 1.230 101.166 X94
0 1 18 2 1.264 100.420 E94
0 1 18 3 1.242 100.883 E94
0 1 18 6 1.744 95.671 X94
0 1 18 9 1.438 99.465 E94
0 1 18 20 1.224 101.315 E94
0 1 18 22 1.207 101.417 E94
0 1 18 32 1.446 107.066 X94
0 1 18 37 1.234 101.070 E94
0 1 18 43 1.449 98.014 X94
0 1 18 48 1.277 106.586 X94
0 1 18 62 1.374 102.402 X94
0 2 18 2 1.254 101.492 E94
0 2 18 6 1.664 98.668 E94
0 2 18 9 1.539 96.849 E94
0 2 18 32 1.422 108.979 E94
0 2 18 37 1.263 100.489 E94
0 2 18 48 1.083 116.668 E94
0 3 18 9 1.418 100.361 E94
0 3 18 32 1.557 103.453 E94
0 3 18 43 1.350 101.747 E94
0 6 18 6 1.922 103.052 X94
0 6 18 9 1.916 97.446 E94
0 6 18 32 1.837 108.063 X94
0 6 18 37 1.528 102.229 E94
0 6 18 43 1.644 103.815 E94
0 9 18 12 1.464 101.180 E94
0 9 18 32 1.583 109.945 E94
0 9 18 37 1.358 102.378 E94
0 9 18 43 1.323 109.227 E94
0 12 18 32 1.584 103.959 E94
0 12 18 37 1.376 98.976 E94
0 15 18 32 1.497 107.170 E94
0 15 18 37 1.324 101.399 E94
0 20 18 32 1.383 109.292 E94
0 20 18 37 1.108 106.508 E94
4 20 18 43 1.831 80.297 E94
0 22 18 32 1.465 105.247 E94
0 32 18 32 1.569 120.924 X94
0 32 18 37 1.497 105.280 X94
0 32 18 39 1.804 101.600 X94
0 32 18 43 1.569 108.548 X94
0 32 18 48 1.229 126.841 X94
0 32 18 55 1.509 112.548 E94
0 32 18 58 1.592 106.139 E94
0 32 18 62 1.326 121.426 X94
0 32 18 63 1.571 103.212 E94
0 32 18 64 1.634 101.771 E94
0 32 18 80 1.400 110.401 E94
0 37 18 37 1.157 104.380 E94
0 37 18 39 1.404 99.854 X94
0 37 18 43 1.416 99.200 X94
0 37 18 48 1.330 104.466 E94
0 37 18 55 1.397 100.926 E94
0 37 18 62 1.178 110.665 E94
0 37 18 63 1.202 102.735 E94
0 43 18 43 1.545 99.905 X94
0 43 18 64 1.285 104.868 E94
0 0 19 0 0.000 108.700 0:*-19-* MMFF94 DEF
4 0 19 0 0.000 89.900 4:*-19-* MMFF94 DEF
0 1 19 1 0.616 113.339 E94
0 1 19 5 0.390 110.795 X94
0 1 19 6 0.777 113.958 X94
0 1 19 8 0.716 111.521 E94
0 1 19 9 0.779 106.380 E94
0 1 19 12 0.729 108.947 X94
0 1 19 20 0.656 108.828 E94
0 1 19 40 0.754 108.858 E94
0 1 19 63 0.699 106.924 E94
0 1 19 75 0.530 111.633 E94
0 2 19 12 0.819 102.981 E94
0 5 19 5 0.258 108.699 X94
0 5 19 6 0.520 109.677 X94
0 5 19 8 0.461 109.070 E94
0 5 19 12 0.446 106.756 X94
0 6 19 6 1.051 111.280 E94
0 6 19 12 0.968 106.022 E94
0 6 19 37 0.870 108.096 E94
0 8 19 8 0.862 108.099 E94
0 8 19 12 0.786 110.683 E94
0 12 19 12 0.879 104.597 E94
0 15 19 15 0.816 108.681 E94
4 20 19 20 0.802 89.931 E94
0 37 19 37 0.726 105.045 E94
0 0 20 0 0.000 113.200 0:*-20-* MMFF94 DEF
4 0 20 0 0.000 88.800 4:*-20-* MMFF94 DEF
0 1 20 1 0.943 113.131 E94
0 1 20 3 0.906 114.940 E94
0 1 20 5 0.417 114.057 C94
0 1 20 6 1.231 110.677 E94
0 1 20 8 1.080 111.090 E94
0 1 20 10 1.100 110.057 E94
0 1 20 11 1.173 110.993 E94
0 1 20 12 0.976 114.773 E94
0 1 20 15 1.035 111.226 E94
0 1 20 18 0.978 115.383 E94
0 1 20 20 0.502 113.313 C94
0 1 20 22 0.915 115.201 E94
0 1 20 25 0.744 116.096 E94
0 1 20 26 0.721 117.611 E94
0 1 20 30 0.908 115.220 E94
0 1 20 34 1.090 110.505 E94
0 1 20 37 0.947 112.650 E94
0 1 20 41 0.973 111.787 E94
0 1 20 43 1.087 110.187 E94
0 1 20 45 1.132 108.074 E94
0 2 20 3 0.982 111.060 E94
0 2 20 5 0.596 113.035 E94
0 2 20 6 1.139 115.851 E94
0 2 20 12 0.951 116.750 E94
0 2 20 20 0.931 114.138 E94
0 3 20 3 0.982 109.919 E94
0 3 20 5 0.624 112.989 C94
0 3 20 6 1.157 113.611 E94
4 3 20 8 1.473 87.271 E94
0 3 20 10 1.016 113.988 E94
0 3 20 11 1.184 109.849 E94
0 3 20 12 0.969 114.891 E94
0 3 20 13 1.008 110.951 E94
0 3 20 20 0.849 118.273 E94
4 3 20 20 1.524 88.961 C94
0 3 20 34 1.137 107.667 E94
4 3 20 37 1.382 85.619 E94
0 3 20 43 0.960 116.707 E94
0 4 20 5 0.584 115.078 E94
0 4 20 20 0.920 115.312 E94
0 5 20 5 0.439 109.107 C94
0 5 20 6 0.818 111.352 C94
0 5 20 8 0.728 114.011 C94
0 5 20 9 0.657 112.826 E94
0 5 20 10 0.663 112.010 E94
0 5 20 12 0.339 114.117 C94
0 5 20 15 0.562 114.339 E94
0 5 20 17 0.561 113.000 #E94
0 5 20 18 0.605 111.570 E94
0 5 20 20 0.564 113.940 C94
0 5 20 26 0.472 109.722 E94
0 5 20 30 0.688 116.038 C94
0 5 20 34 0.661 112.000 #E94
0 5 20 37 0.552 115.670 E94
0 5 20 40 0.682 111.331 E94
0 5 20 43 0.655 111.686 E94
0 6 20 6 1.443 114.408 E94
0 6 20 10 1.225 116.666 E94
0 6 20 13 1.162 114.868 E94
0 6 20 20 1.109 116.117 E94
4 6 20 20 1.433 93.413 C94
0 6 20 22 1.106 117.205 E94
0 6 20 30 1.144 114.705 E94
4 6 20 30 1.658 87.873 E94
0 8 20 20 1.185 105.606 E94
4 8 20 20 1.486 91.244 C94
0 8 20 26 0.874 111.782 E94
0 9 20 20 1.103 109.640 E94
0 10 20 15 1.170 109.525 E94
0 10 20 17 1.127 110.564 E94
0 10 20 18 1.404 100.845 E94
0 10 20 20 1.032 113.170 E94
4 10 20 20 1.468 87.497 E94
4 10 20 30 1.507 86.657 E94
0 10 20 37 0.963 117.360 E94
0 11 20 11 1.504 108.020 E94
0 11 20 17 1.221 109.460 E94
0 11 20 20 1.051 116.673 E94
0 11 20 30 0.997 120.309 E94
0 12 20 12 1.020 117.603 E94
0 12 20 19 0.973 105.821 E94
0 12 20 20 0.866 118.108 C94
0 12 20 30 0.887 120.399 E94
0 13 20 13 1.077 113.361 E94
0 13 20 20 0.938 115.037 E94
0 14 20 20 0.837 112.888 E94
0 15 20 15 1.094 114.048 E94
0 15 20 20 1.058 109.793 E94
4 15 20 20 1.324 90.483 E94
0 15 20 30 0.960 115.468 E94
4 15 20 30 1.447 86.726 E94
4 17 20 17 1.309 94.977 E94
0 17 20 20 0.930 116.108 E94
0 18 20 20 1.007 113.480 E94
4 18 20 20 1.355 90.185 E94
0 18 20 41 1.241 102.656 E94
0 19 20 19 0.567 122.298 E94
4 19 20 19 0.921 88.477 E94
0 20 20 20 1.008 108.644 E94
4 20 20 20 1.149 90.294 C94
0 20 20 22 0.840 119.817 E94
4 20 20 22 1.364 86.669 E94
4 20 20 25 1.181 84.818 E94
0 20 20 30 0.994 109.745 E94
4 20 20 30 1.399 85.303 C94
0 20 20 34 1.069 111.143 E94
4 20 20 34 1.382 90.128 E94
0 20 20 37 0.833 119.709 E94
4 20 20 37 1.346 86.810 E94
0 20 20 40 1.097 110.254 E94
0 20 20 41 0.922 114.408 E94
0 20 20 43 0.964 116.540 E94
4 20 20 43 1.290 92.879 E94
0 20 20 45 1.083 110.090 E94
0 22 20 22 0.866 118.829 E94
4 22 20 22 1.649 79.399 E94
4 26 20 26 0.789 96.811 E94
0 26 20 34 0.843 113.805 E94
0 34 20 41 1.070 111.943 E94
0 37 20 43 0.954 117.365 E94
0 0 22 0 0.000 116.100 0:*-22-* MMFF94 DEF
3 0 22 0 0.000 59.400 3::*-22-* MMFF94 DEF
4 0 22 0 0.000 91.600 4:*-22-* MMFF94 DEF
0 1 22 1 0.903 116.483 E94
0 1 22 2 0.884 118.360 E94
0 1 22 3 0.836 121.424 E94
0 1 22 4 0.900 117.720 E94
0 1 22 5 0.604 111.788 E94
0 1 22 6 1.179 113.545 E94
0 1 22 8 0.973 117.469 E94
0 1 22 17 1.070 109.087 E94
0 1 22 18 1.097 108.265 E94
0 1 22 22 0.871 118.246 E94
0 1 22 37 0.882 118.041 E94
0 1 22 43 1.014 114.899 E94
3 2 22 2 0.263 48.820 E94
0 2 22 3 0.956 114.147 E94
0 2 22 4 0.784 126.957 E94
0 2 22 5 0.573 115.869 E94
0 2 22 6 1.012 123.319 E94
0 2 22 22 0.880 118.260 E94
3 2 22 22 0.166 60.845 E94
0 2 22 45 1.009 116.146 E94
0 3 22 3 0.819 122.977 E94
0 3 22 4 0.876 119.718 E94
0 3 22 5 0.559 116.738 E94
0 3 22 6 1.184 113.646 E94
0 3 22 8 1.072 112.261 E94
0 3 22 10 0.987 117.750 E94
0 3 22 12 0.930 118.047 E94
4 3 22 20 1.267 90.869 E94
0 3 22 22 0.861 119.252 E94
4 3 22 22 1.196 93.287 E94
4 3 22 30 1.301 89.217 E94
0 3 22 37 0.852 120.464 E94
0 3 22 40 1.033 114.288 E94
0 3 22 43 1.124 109.441 E94
0 3 22 45 1.117 110.033 E94
0 4 22 5 0.560 118.000 #E94
0 4 22 6 1.200 113.650 E94
0 4 22 8 0.966 119.034 E94
0 4 22 15 0.931 120.455 E94
0 4 22 22 0.877 118.890 E94
0 4 22 45 1.089 112.227 E94
0 5 22 5 0.242 114.938 C94
0 5 22 6 0.683 117.836 E94
0 5 22 8 0.621 115.758 E94
0 5 22 10 0.658 113.806 E94
0 5 22 11 0.776 108.296 X94
0 5 22 12 0.620 109.865 X94
0 5 22 20 0.623 110.000 #E94
0 5 22 22 0.583 117.875 C94
0 5 22 37 0.532 119.438 E94
0 5 22 40 0.653 112.855 E94
0 5 22 41 0.519 122.000 #E94
0 5 22 43 0.658 112.128 E94
0 5 22 45 0.665 112.000 #E94
0 6 22 12 1.136 118.409 E94
0 6 22 17 1.328 108.583 E94
0 6 22 18 1.381 107.009 E94
0 6 22 22 1.124 115.942 E94
3 6 22 22 0.205 60.711 E94
0 6 22 37 1.093 118.170 E94
3 6 22 43 0.179 68.138 E94
0 6 22 45 1.422 108.368 E94
0 8 22 22 0.925 120.144 E94
3 8 22 22 0.176 61.507 E94
0 10 22 22 0.916 121.411 E94
3 10 22 22 0.184 60.603 E94
0 11 22 11 1.610 102.859 E94
0 11 22 22 1.062 116.086 X94
0 12 22 12 1.067 114.988 E94
0 12 22 22 0.925 117.971 X94
0 13 22 13 1.085 113.473 E94
0 13 22 22 0.908 117.606 E94
0 15 22 22 0.918 120.404 E94
0 17 22 22 1.029 111.106 E94
0 18 22 22 1.078 109.054 E94
0 20 22 22 0.812 122.430 E94
4 20 22 22 1.198 92.930 E94
0 22 22 22 0.787 124.070 E94
3 22 22 22 0.171 60.000 C94
4 22 22 22 1.225 91.653 E94
0 22 22 30 0.777 124.514 E94
0 22 22 34 0.983 116.415 E94
0 22 22 37 0.847 120.135 E94
3 22 22 40 0.178 61.163 E94
0 22 22 41 0.886 118.045 E94
3 22 22 43 0.176 61.536 E94
0 22 22 45 1.022 114.380 E94
0 34 22 41 1.008 116.095 E94
0 37 22 37 0.846 120.774 E94
3 37 22 37 0.237 51.029 E94
0 37 22 43 0.936 119.789 E94
0 0 25 0 0.000 106.500 0:*-25-* MMFF94 DEF
4 0 25 0 0.000 89.100 4:*-25-* MMFF94 DEF
0 1 25 1 1.072 99.158 X94
0 1 25 3 1.268 91.423 E94
0 1 25 6 1.394 98.288 X94
0 1 25 8 1.150 101.775 E94
0 1 25 12 1.180 98.890 E94
0 1 25 15 1.074 103.431 E94
0 1 25 25 0.852 100.707 E94
0 1 25 32 1.186 107.891 X94
0 1 25 37 0.972 104.924 E94
0 1 25 40 1.358 93.644 E94
0 1 25 43 1.190 98.760 X94
0 1 25 71 0.537 109.363 E94
0 1 25 72 0.976 111.306 X94
0 2 25 6 1.302 102.892 E94
0 2 25 8 1.022 109.148 E94
0 2 25 10 1.629 85.839 E94
0 2 25 32 0.983 120.127 E94
0 2 25 72 0.863 119.249 E94
0 3 25 6 1.277 103.026 E94
0 3 25 32 1.164 109.307 E94
0 6 25 6 1.769 99.311 X94
0 6 25 8 1.419 104.161 E94
0 6 25 9 1.403 105.407 E94
0 6 25 10 1.448 102.194 E94
0 6 25 11 1.680 99.260 E94
0 6 25 12 1.489 98.818 E94
0 6 25 32 1.501 109.688 X94
0 6 25 37 1.312 102.280 E94
0 6 25 39 1.617 97.314 E94
0 6 25 40 1.380 105.601 E94
0 6 25 71 0.844 100.242 E94
0 6 25 72 1.219 112.058 E94
0 8 25 8 1.224 105.341 E94
0 8 25 10 1.214 104.893 E94
0 8 25 11 1.411 101.655 E94
0 8 25 20 1.010 108.094 E94
0 8 25 32 1.217 114.325 E94
0 8 25 37 1.106 104.742 E94
0 8 25 40 1.265 103.617 E94
0 8 25 72 0.977 117.767 E94
0 9 25 32 1.232 114.493 E94
0 10 25 10 1.346 98.856 E94
0 10 25 32 1.273 110.640 E94
0 10 25 72 1.021 114.624 E94
0 11 25 32 1.528 106.045 E94
0 12 25 12 1.303 99.224 E94
0 12 25 32 1.305 106.320 E94
0 15 25 15 1.113 107.673 E94
4 15 25 15 1.264 93.138 E94
0 15 25 32 1.248 107.964 E94
0 15 25 72 0.933 119.729 E94
4 20 25 20 1.220 85.039 E94
0 20 25 72 0.965 111.595 E94
0 25 25 72 0.890 106.612 E94
0 32 25 32 1.248 122.857 X94
0 32 25 37 1.097 113.430 E94
0 32 25 39 1.605 99.255 E94
0 32 25 40 1.122 119.057 E94
0 32 25 43 1.257 110.308 X94
0 32 25 57 1.219 108.740 E94
0 32 25 63 1.211 108.168 E94
0 32 25 71 0.642 117.733 X94
0 32 25 72 1.050 121.823 E94
0 37 25 37 0.947 107.124 E94
0 37 25 40 0.965 112.107 E94
0 37 25 72 0.868 118.776 E94
0 40 25 40 1.496 95.270 E94
0 40 25 72 1.035 114.441 E94
0 57 25 57 1.059 102.995 E94
0 63 25 63 1.032 102.950 E94
0 71 25 71 0.419 100.483 X94
0 0 26 0 0.000 98.100 0:*-26-* MMFF94 DEF
4 0 26 0 0.000 83.600 4:*-26-* MMFF94 DEF
0 1 26 1 1.085 98.054 E94
0 1 26 8 1.263 96.331 E94
0 1 26 10 1.115 102.175 E94
0 1 26 12 1.147 98.926 X94
0 1 26 15 1.141 100.260 E94
0 1 26 20 1.075 98.171 E94
0 1 26 26 0.997 92.571 E94
0 1 26 37 1.081 98.754 E94
0 1 26 71 0.672 97.353 X94
0 6 26 6 1.833 97.935 E94
0 6 26 11 1.663 100.061 E94
0 6 26 12 1.442 99.021 E94
0 8 26 8 1.189 105.662 E94
0 8 26 12 1.028 110.069 E94
0 8 26 34 1.509 93.096 E94
0 11 26 11 1.757 94.795 E94
0 12 26 15 1.271 99.730 E94
0 12 26 34 1.508 90.565 E94
0 12 26 40 1.165 103.783 E94
0 12 26 71 0.704 96.577 X94
0 15 26 26 1.047 96.592 E94
0 15 26 40 1.543 91.164 E94
4 20 26 20 1.252 83.624 E94
0 71 26 71 0.473 94.470 X94
0 0 30 0 0.000 134.200 0:*-30-* MMFF94 DEF
1 0 30 0 0.000 131.800 1:*-30-* MMFF94 DEF
4 0 30 0 0.000 97.700 4:*-30-* MMFF94 DEF
7 0 30 0 0.000 92.300 7:*-30-* MMFF94 DEF
1 2 30 3 0.778 128.756 E94
0 2 30 15 0.805 130.439 E94
0 2 30 20 0.727 132.187 E94
0 2 30 22 0.737 131.100 E94
1 2 30 30 0.751 132.225 E94
1 3 30 4 0.721 134.566 E94
1 3 30 5 0.410 135.975 E94
1 3 30 6 0.845 137.596 E94
1 3 30 20 0.714 130.677 E94
7 3 30 20 1.280 89.957 E94
1 3 30 30 0.857 122.418 E94
7 3 30 30 1.260 93.102 E94
0 4 30 20 0.690 136.444 E94
0 5 30 20 0.390 131.835 C94
0 5 30 30 0.364 132.652 C94
0 6 30 30 0.876 139.045 E94
0 15 30 15 0.876 130.718 E94
4 15 30 15 1.239 101.359 E94
0 15 30 30 0.782 132.228 E94
4 15 30 30 1.141 100.902 E94
4 20 30 30 1.117 95.513 C94
7 20 30 30 1.191 93.909 E94
0 20 30 40 0.769 134.526 E94
1 20 30 67 0.704 138.631 E94
4 22 30 22 1.179 93.007 E94
8 30 30 30 1.230 93.732 E94
0 30 30 40 0.706 145.470 E94
1 30 30 67 0.907 125.792 E94
0 0 34 0 0.000 109.400 0:*-34-* MMFF94 DEF
4 0 34 0 0.000 89.400 4:*-34-* MMFF94 DEF
0 1 34 1 0.862 112.251 C94
0 1 34 2 1.154 109.212 E94
0 1 34 8 1.330 106.399 E94
0 1 34 9 1.166 112.989 E94
0 1 34 10 1.388 104.291 E94
0 1 34 20 1.201 106.135 E94
0 1 34 26 0.913 112.004 E94
0 1 34 36 0.576 111.206 C94
0 1 34 37 1.141 109.045 E94
0 2 34 36 0.694 112.000 #E94
0 8 34 36 0.796 109.753 E94
0 9 34 36 0.793 108.649 E94
0 10 34 36 0.828 108.000 #E94
4 20 34 20 1.448 89.411 E94
0 20 34 36 0.665 112.526 E94
0 22 34 36 0.694 110.000 #E94
0 36 34 36 0.578 107.787 C94
0 36 34 37 0.717 108.668 E94
0 36 34 43 0.840 108.000 #E94
0 0 37 0 0.000 118.800 0:*-37-* MMFF94 DEF
1 0 37 0 0.000 115.900 1:*-37-* MMFF94 DEF
3 0 37 0 0.000 64.700 3::*-37-* MMFF94 DEF
4 0 37 0 0.000 91.800 4:*-37-* MMFF94 DEF
0 1 37 37 0.803 120.419 C94
0 1 37 38 0.992 118.432 E94
0 1 37 58 1.027 116.528 E94
0 1 37 63 0.837 123.024 E94
0 1 37 64 0.821 124.073 E94
0 1 37 69 1.038 115.506 E94
1 2 37 37 0.712 119.695 C94
1 2 37 38 1.029 117.220 E94
1 3 37 37 0.798 114.475 C94
7 3 37 37 1.320 90.784 E94
1 3 37 38 1.109 112.724 E94
1 3 37 58 1.134 111.566 E94
1 3 37 69 1.119 111.916 E94
1 4 37 37 0.906 119.614 E94
1 4 37 38 1.087 114.623 E94
0 5 37 37 0.563 120.571 C94
0 5 37 38 0.693 115.588 C94
0 5 37 58 0.699 113.316 E94
0 5 37 63 0.702 121.238 C94
0 5 37 64 0.523 121.446 C94
0 5 37 69 0.794 111.638 C94
0 5 37 78 0.563 119.432 E94
0 6 37 37 0.968 116.495 C94
0 6 37 38 1.324 115.886 E94
0 6 37 64 1.139 118.868 E94
1 9 37 37 0.974 121.003 E94
1 9 37 38 1.137 117.591 E94
0 10 37 37 1.025 117.918 E94
0 10 37 38 1.088 120.135 E94
0 10 37 58 1.077 120.925 E94
0 11 37 37 1.094 118.065 E94
0 11 37 38 1.223 117.328 E94
0 12 37 37 0.950 118.495 E94
0 12 37 38 1.126 113.859 E94
0 12 37 64 1.076 111.320 E94
0 13 37 37 0.917 118.117 E94
0 14 37 37 0.861 118.045 E94
0 15 37 37 0.755 121.037 C94
0 15 37 38 1.027 119.421 E94
0 15 37 64 0.976 117.125 E94
0 17 37 37 0.930 119.408 E94
0 17 37 38 1.179 110.828 E94
0 17 37 64 0.946 118.357 E94
0 18 37 37 1.029 113.991 X94
0 18 37 38 1.278 106.908 E94
0 18 37 64 0.975 117.029 E94
0 19 37 37 0.660 125.278 E94
0 20 37 37 0.744 129.614 E94
4 20 37 37 1.217 93.425 E94
0 22 37 37 0.805 125.777 E94
3 22 37 37 0.152 64.704 E94
0 22 37 38 0.904 124.494 E94
0 25 37 37 0.718 121.600 E94
0 26 37 37 0.691 122.967 E94
0 34 37 37 1.030 116.423 E94
0 34 37 64 1.074 113.905 E94
0 35 37 37 0.964 131.858 E94
0 35 37 38 1.187 124.980 E94
0 37 37 37 0.669 119.977 C94
1 37 37 37 0.864 122.227 E94
4 37 37 37 1.380 90.193 E94
0 37 37 38 0.596 126.139 C94
1 37 37 38 1.033 117.271 E94
0 37 37 39 1.038 117.619 E94
1 37 37 39 1.078 114.622 E94
0 37 37 40 1.045 121.633 C94
0 37 37 41 0.892 119.572 E94
0 37 37 43 1.013 117.860 X94
0 37 37 45 1.114 112.337 E94
0 37 37 46 0.999 120.038 E94
0 37 37 55 1.002 120.163 E94
0 37 37 56 1.020 117.801 E94
1 37 37 57 0.881 120.932 E94
0 37 37 58 1.014 120.052 E94
1 37 37 58 1.127 112.251 E94
0 37 37 61 1.072 115.515 E94
0 37 37 62 0.941 124.384 E94
0 37 37 63 0.478 111.243 C94
1 37 37 63 0.894 120.190 E94
0 37 37 64 0.423 112.567 C94
1 37 37 64 0.912 118.973 E94
1 37 37 67 1.064 114.980 E94
0 37 37 69 0.872 116.778 C94
1 37 37 69 1.042 116.438 E94
0 37 37 78 0.974 116.439 E94
0 37 37 81 1.034 115.664 E94
1 37 37 81 1.104 111.759 E94
0 38 37 38 0.725 128.938 C94
0 38 37 40 1.024 123.755 E94
0 38 37 43 1.165 115.355 E94
0 38 37 58 0.979 128.362 E94
1 38 37 58 1.257 111.356 E94
0 38 37 62 1.148 118.349 E94
0 38 37 63 1.095 115.386 E94
1 38 37 63 1.076 114.910 E94
0 38 37 64 1.070 116.605 E94
1 38 37 67 1.289 109.610 E94
0 40 37 58 1.103 119.417 E94
0 40 37 63 0.943 122.904 E94
0 40 37 64 0.931 123.541 E94
0 40 37 78 0.931 123.604 E94
0 41 37 58 0.967 120.535 E94
0 45 37 63 1.031 116.781 E94
0 45 37 64 1.156 110.199 E94
0 45 37 69 1.248 111.041 E94
0 58 37 62 1.016 125.987 E94
0 58 37 63 1.152 112.628 E94
0 58 37 64 1.291 106.250 E94
1 58 37 64 1.108 113.166 E94
0 58 37 78 1.188 110.842 E94
0 0 38 0 0.000 113.800 0:*-38-* MMFF94 DEF
0 37 38 37 1.085 115.406 C94
0 37 38 38 1.289 112.016 C94
0 37 38 63 1.230 110.181 E94
0 37 38 64 1.207 111.032 E94
0 37 38 69 1.238 114.692 E94
0 37 38 78 1.118 114.813 E94
0 38 38 38 1.343 118.516 E94
0 0 39 0 0.000 120.700 0:*-39-* MMFF94 DEF
1 0 39 0 0.000 125.400 1:*-39-* MMFF94 DEF
0 1 39 63 0.854 123.380 C94
0 1 39 65 1.111 118.049 E94
1 2 39 63 0.858 130.275 E94
1 2 39 65 0.900 133.220 E94
1 3 39 63 0.900 127.045 E94
1 3 39 65 1.126 118.909 E94
0 6 39 63 1.166 122.985 E94
0 6 39 65 1.396 117.707 E94
0 8 39 63 1.000 124.868 E94
0 8 39 65 1.057 127.145 E94
1 9 39 63 0.981 127.725 E94
1 9 39 65 1.170 122.487 E94
0 10 39 63 1.109 119.788 E94
0 10 39 65 1.118 124.961 E94
0 18 39 63 1.108 117.061 X94
0 23 39 63 0.551 127.770 C94
0 23 39 65 0.752 118.352 C94
0 23 39 78 0.581 124.000 #E94
0 25 39 63 0.667 134.561 E94
0 25 39 65 0.944 118.135 E94
0 37 39 63 0.900 127.009 E94
1 37 39 63 0.922 125.312 E94
1 37 39 65 1.080 121.090 E94
0 40 39 63 0.984 126.832 E94
0 45 39 63 1.056 121.641 E94
0 45 39 65 1.354 112.464 E94
0 63 39 63 1.152 109.599 C94
1 63 39 63 0.887 128.078 E94
0 63 39 64 1.004 120.577 E94
1 63 39 64 0.899 126.936 E94
0 63 39 65 1.284 112.087 C94
1 63 39 65 1.146 117.990 E94
0 63 39 78 1.300 105.800 E94
0 64 39 65 1.007 126.117 E94
0 65 39 65 1.462 116.898 C94
0 0 40 0 0.000 115.000 0:*-40-* MMFF94 DEF
3 0 40 0 0.000 57.800 3::*-40-* MMFF94 DEF
0 1 40 1 1.064 113.703 E94
0 1 40 2 0.998 118.873 E94
0 1 40 3 1.007 118.319 E94
0 1 40 6 1.421 109.742 E94
0 1 40 9 1.203 113.198 E94
0 1 40 10 1.232 111.320 E94
0 1 40 11 1.436 104.665 E94
0 1 40 12 1.202 109.320 E94
0 1 40 20 1.047 114.970 E94
0 1 40 25 0.912 114.483 E94
0 1 40 28 0.689 112.374 C94
0 1 40 30 1.024 118.604 E94
0 1 40 37 0.835 107.349 C94
0 1 40 39 1.254 110.622 E94
0 1 40 40 1.183 114.011 E94
0 1 40 45 1.223 112.226 E94
0 1 40 46 1.025 122.982 E94
0 1 40 63 1.084 114.473 E94
0 1 40 64 1.064 115.483 E94
0 2 40 2 0.997 120.651 E94
0 2 40 3 0.981 121.660 E94
0 2 40 6 1.316 115.626 E94
0 2 40 9 1.118 119.196 E94
0 2 40 10 1.142 117.260 E94
0 2 40 19 0.732 128.087 E94
0 2 40 28 0.767 111.053 C94
0 2 40 37 1.049 117.022 E94
0 2 40 39 1.192 115.106 E94
0 2 40 40 1.060 122.253 E94
0 2 40 63 1.008 120.447 E94
0 3 40 3 0.883 128.240 E94
0 3 40 8 1.259 111.557 E94
0 3 40 9 1.106 119.822 E94
0 3 40 10 1.269 111.261 E94
0 3 40 12 1.146 112.718 E94
0 3 40 15 1.105 117.871 E94
0 3 40 20 1.130 112.139 E94
0 3 40 22 1.072 114.420 E94
0 3 40 25 0.820 121.724 E94
0 3 40 28 0.700 114.808 C94
0 3 40 37 1.056 116.655 E94
0 3 40 40 1.147 117.511 E94
0 3 40 64 1.132 113.602 E94
0 6 40 28 0.889 110.000 #E94
0 8 40 28 0.764 111.915 E94
0 8 40 37 1.216 112.920 E94
0 8 40 63 1.351 108.085 E94
0 9 40 28 0.774 112.549 E94
0 9 40 37 1.236 112.751 E94
0 10 40 28 0.799 109.725 E94
0 10 40 37 1.316 108.686 E94
0 11 40 37 1.546 101.687 E94
0 15 40 15 1.154 121.497 E94
3 22 40 22 0.204 57.777 E94
0 22 40 37 1.066 114.220 E94
0 22 40 63 1.126 112.006 E94
0 25 40 28 0.485 120.000 #E94
0 25 40 37 0.868 117.977 E94
0 26 40 28 0.506 118.000 #E94
0 26 40 37 0.812 122.336 E94
0 28 40 28 0.560 109.160 C94
0 28 40 30 0.656 119.230 E94
0 28 40 37 0.662 110.288 C94
0 28 40 39 0.789 110.951 E94
0 28 40 40 0.782 111.731 E94
0 28 40 45 0.674 120.000 #E94
0 28 40 54 0.738 118.714 E94
0 28 40 63 0.670 116.188 E94
0 28 40 64 0.659 117.057 E94
0 28 40 78 0.618 119.829 E94
0 37 40 37 1.004 119.018 E94
0 37 40 45 1.376 106.579 E94
0 37 40 54 1.394 107.777 E94
0 37 40 63 1.060 116.867 E94
0 45 40 64 1.283 111.332 E94
0 45 40 78 1.410 105.678 E94
0 46 40 64 1.189 116.345 E94
0 0 41 0 0.000 118.300 0:*-41-* MMFF94 DEF
0 1 41 32 1.209 114.689 C94
0 1 41 72 1.024 114.936 X94
0 2 41 32 1.309 115.461 C94
0 3 41 32 1.210 114.810 E94
0 5 41 32 0.912 113.960 C94
0 6 41 72 1.319 113.899 E94
0 9 41 72 1.089 117.795 E94
0 10 41 72 1.039 121.240 E94
0 20 41 32 1.090 120.965 E94
0 22 41 32 1.079 122.748 E94
0 32 41 32 1.181 130.600 C94
0 32 41 37 1.136 118.871 E94
0 32 41 41 1.401 107.694 E94
0 37 41 72 1.035 114.919 E94
0 55 41 72 0.982 123.972 E94
0 62 41 72 1.052 120.425 E94
0 72 41 72 0.912 130.128 X94
0 72 41 80 1.094 112.175 E94
0 0 43 0 0.000 113.300 0:*-43-* MMFF94 DEF
0 1 43 1 1.109 110.353 E94
0 1 43 2 1.052 114.321 E94
0 1 43 3 0.938 121.050 E94
0 1 43 4 0.927 123.204 E94
0 1 43 18 1.116 115.011 X94
0 1 43 25 0.853 115.637 X94
0 1 43 28 0.646 113.739 X94
0 1 43 37 1.083 112.511 E94
0 1 43 45 1.140 115.034 E94
0 1 43 64 1.025 116.188 E94
0 2 43 18 1.227 110.268 E94
0 3 43 18 1.011 121.488 X94
0 3 43 20 1.053 113.913 E94
4 3 43 20 1.327 93.575 E94
0 3 43 28 0.626 117.464 X94
0 4 43 28 0.616 122.000 E94
0 4 43 45 1.253 112.373 E94
0 6 43 18 1.673 104.311 E94
3 6 43 22 0.279 54.827 E94
0 6 43 28 0.868 110.000 #E94
0 6 43 37 1.519 105.833 E94
0 6 43 43 1.603 108.652 E94
0 8 43 18 1.511 104.036 E94
0 8 43 28 0.794 110.320 E94
0 15 43 15 1.558 103.008 E94
0 15 43 18 1.409 108.458 E94
0 17 43 18 1.367 111.904 E94
0 18 43 18 1.144 120.463 E94
0 18 43 20 0.961 123.768 E94
4 18 43 20 1.451 92.867 E94
0 18 43 22 1.171 112.379 E94
0 18 43 28 0.628 116.881 X94
0 18 43 34 1.324 111.347 E94
0 18 43 37 1.185 112.132 X94
0 18 43 43 1.379 109.036 E94
0 18 43 64 1.108 116.279 E94
0 20 43 28 0.626 115.000 #E94
3 22 43 22 0.209 57.032 E94
0 25 43 28 0.468 118.274 X94
0 28 43 28 0.477 112.596 X94
0 28 43 34 0.810 110.000 #E94
0 28 43 37 0.669 113.350 X94
0 28 43 64 0.658 115.293 E94
0 0 44 0 0.000 91.600 0:*-44-* MMFF94 DEF
0 63 44 63 1.962 88.495 C94
0 63 44 65 2.261 94.137 C94
0 63 44 78 1.738 86.270 E94
0 63 44 80 1.748 86.194 E94
0 65 44 65 1.530 101.147 E94
0 65 44 80 1.629 93.534 E94
0 78 44 78 0.903 119.401 E94
0 0 45 0 0.000 116.700 0:*-45-* MMFF94 DEF
0 1 45 32 1.260 118.182 X94
0 2 45 32 1.294 118.082 X94
0 3 45 32 1.343 115.589 E94
0 6 45 32 1.787 111.682 X94
0 8 45 32 1.515 115.695 E94
0 9 45 32 1.339 123.850 E94
0 10 45 32 1.578 112.194 E94
0 20 45 32 1.245 118.893 E94
0 22 45 32 1.293 117.503 E94
0 32 45 32 1.467 128.036 X94
0 32 45 37 1.298 117.857 E94
0 32 45 39 1.715 107.633 E94
0 32 45 40 1.497 116.432 E94
0 32 45 43 1.545 113.711 E94
0 32 45 63 1.335 116.765 E94
0 32 45 64 1.330 116.908 E94
0 32 45 78 1.394 114.962 E94
0 0 46 0 0.000 111.000 0:*-46-* MMFF94 DEF
0 1 46 7 1.440 110.492 X94
0 2 46 7 1.489 112.709 E94
0 7 46 8 1.724 109.817 E94
0 7 46 37 1.519 110.569 E94
0 7 46 40 1.650 111.405 E94
0 0 48 0 0.000 118.400 0:*-48-* MMFF94 DEF
0 3 48 18 1.065 122.928 E94
0 18 48 28 0.736 113.969 X94
0 0 49 0 0.000 111.400 0:*-49-* MMFF94 DEF
0 50 49 50 0.522 111.433 C94
0 0 51 0 0.000 111.400 0:*-51-* MMFF94 DEF
0 3 51 52 0.913 111.360 X94
0 0 53 0 0.000 180.000 0:*-53-* MMFF94 DEF
0 3 53 47 0.574 180.000 E94
0 9 53 47 0.649 180.000 E94
0 0 54 0 0.000 119.500 0:*-54-* MMFF94 DEF
1 0 54 0 0.000 115.700 1:*-54-* MMFF94 DEF
0 1 54 1 0.923 121.439 E94
0 1 54 3 0.707 124.083 C94
0 1 54 36 0.294 122.881 C94
0 3 54 6 1.376 115.398 E94
1 3 54 9 1.128 114.457 E94
0 3 54 36 0.685 119.698 C94
1 3 54 40 1.105 116.439 E94
0 6 54 36 0.826 115.000 #E94
0 9 54 40 1.195 123.403 E94
0 36 54 36 0.300 113.943 C94
0 0 55 0 0.000 120.800 0:*-55-* MMFF94 DEF
0 1 55 1 0.951 119.946 E94
0 1 55 36 0.307 126.448 C94
0 1 55 37 1.032 117.035 E94
0 1 55 57 0.751 120.606 C94
0 1 55 80 0.972 121.082 E94
0 2 55 3 1.041 116.994 E94
0 2 55 36 0.621 120.000 #E94
0 2 55 57 1.047 118.847 E94
0 3 55 9 1.053 121.298 E94
0 3 55 36 0.567 124.000 #E94
0 3 55 57 0.953 123.573 E94
0 3 55 62 1.041 122.163 E94
0 6 55 36 0.833 114.000 #E94
0 6 55 57 1.408 112.958 E94
0 8 55 36 0.656 122.000 #E94
0 8 55 57 1.259 113.209 E94
0 9 55 57 1.001 126.373 E94
0 18 55 36 0.578 125.000 #E94
0 18 55 57 1.054 122.320 E94
0 36 55 36 0.355 117.729 C94
0 36 55 37 0.623 120.405 E94
0 36 55 41 0.485 134.689 E94
0 36 55 57 0.663 119.499 C94
0 36 55 64 0.632 118.000 #E94
0 36 55 80 0.684 115.880 E94
0 37 55 57 1.110 115.816 E94
0 41 55 57 0.911 126.801 E94
0 57 55 62 1.054 123.366 E94
0 57 55 64 1.026 119.465 E94
0 0 56 0 0.000 119.100 0:*-56-* MMFF94 DEF
0 1 56 36 0.472 123.585 C94
0 1 56 57 0.774 119.267 C94
0 2 56 9 1.181 116.311 E94
0 2 56 36 0.582 124.037 E94
0 2 56 57 1.029 118.607 E94
0 3 56 36 0.585 121.521 E94
0 3 56 57 0.885 126.567 E94
0 8 56 36 0.785 111.009 E94
0 8 56 57 1.288 110.357 E94
0 9 56 36 0.683 120.258 E94
0 9 56 57 1.186 115.661 E94
0 36 56 36 0.450 117.534 C94
0 36 56 37 0.602 120.000 #E94
0 36 56 57 0.646 120.649 C94
0 36 56 63 0.579 123.766 E94
0 36 56 80 0.625 120.000 #E94
0 37 56 57 1.058 115.912 E94
0 57 56 63 1.019 118.915 E94
0 0 57 0 0.000 120.900 0:*-57-* MMFF94 DEF
1 0 57 0 0.000 118.100 1:*-57-* MMFF94 DEF
0 1 57 55 1.017 117.865 E94
1 3 57 55 1.085 115.034 E94
0 5 57 55 0.674 116.747 C94
0 6 57 55 1.279 119.257 E94
1 9 57 55 0.980 128.143 E94
0 12 57 55 1.058 118.327 E94
0 15 57 55 0.983 123.646 E94
0 25 57 55 0.790 122.889 E94
1 37 57 55 0.967 121.379 E94
0 55 57 55 0.855 126.476 C94
1 55 57 63 1.016 118.800 E94
1 55 57 64 1.039 117.166 E94
0 56 57 56 1.342 120.010 C94
0 0 58 0 0.000 119.000 0:*-58-* MMFF94 DEF
1 0 58 0 0.000 119.900 1:*-58-* MMFF94 DEF
0 1 58 37 1.003 119.236 E94
0 1 58 64 0.961 121.070 E94
1 3 58 37 0.983 121.506 E94
0 6 58 37 1.371 114.370 E94
0 18 58 37 1.005 120.665 E94
0 36 58 37 0.650 118.713 E94
0 36 58 63 0.650 118.000 #E94
0 36 58 64 0.620 120.051 E94
0 37 58 37 0.996 122.710 E94
1 37 58 37 1.036 118.260 E94
0 37 58 63 1.087 116.989 E94
0 37 58 64 1.061 117.942 E94
0 0 59 0 0.000 105.600 0:*-59-* MMFF94 DEF
0 63 59 63 1.273 106.313 C94
0 63 59 65 1.750 107.755 C94
0 63 59 78 1.713 101.179 E94
0 63 59 80 1.599 105.341 E94
0 65 59 65 1.754 107.683 E94
0 65 59 78 1.644 107.142 E94
0 65 59 82 1.864 103.624 E94
0 0 61 0 0.000 180.000 0:*-61-* MMFF94 DEF
0 1 61 60 0.475 180.000 E94
0 37 61 42 0.536 180.000 E94
0 37 61 60 0.484 180.000 E94
0 0 62 0 0.000 108.300 0:*-62-* MMFF94 DEF
0 1 62 18 1.316 109.273 X94
0 2 62 23 0.817 105.542 X94
0 3 62 3 1.318 106.821 E94
0 3 62 18 1.311 111.144 E94
0 3 62 55 1.528 102.414 E94
0 9 62 18 1.515 107.660 E94
0 18 62 37 1.229 114.618 E94
0 18 62 41 1.366 108.722 E94
0 18 62 63 1.427 106.284 E94
0 18 62 64 1.317 110.366 E94
0 0 63 0 0.000 123.300 0:*-63-* MMFF94 DEF
1 0 63 0 0.000 124.300 1:*-63-* MMFF94 DEF
0 1 63 39 0.935 121.832 E94
0 1 63 44 0.902 122.101 E94
0 1 63 59 1.175 115.253 E94
0 1 63 64 0.737 131.378 E94
0 1 63 66 0.865 127.610 E94
1 2 63 39 1.027 117.864 E94
1 2 63 59 0.987 127.524 E94
1 2 63 64 0.730 133.818 E94
1 2 63 66 0.828 132.383 E94
1 3 63 39 0.900 125.395 E94
1 3 63 44 0.935 120.481 E94
1 3 63 59 1.158 117.219 E94
1 3 63 64 0.766 130.065 E94
1 3 63 66 0.950 123.049 E94
1 4 63 44 0.848 126.602 E94
1 4 63 59 1.211 114.804 E94
1 4 63 64 0.795 127.817 E94
0 5 63 39 0.617 121.127 C94
0 5 63 44 0.393 126.141 C94
0 5 63 59 0.784 114.076 C94
0 5 63 64 0.577 131.721 C94
0 5 63 66 0.643 125.134 C94
0 5 63 78 0.482 130.000 #E94
0 5 63 81 0.588 124.000 #E94
0 6 63 39 1.234 120.509 E94
0 6 63 59 1.564 113.514 E94
0 6 63 64 0.951 131.301 E94
1 9 63 39 1.068 121.741 E94
1 9 63 44 0.963 124.598 E94
1 9 63 64 0.804 134.237 E94
1 9 63 66 0.912 133.020 E94
0 10 63 39 1.084 120.356 E94
0 10 63 44 1.112 115.732 E94
0 10 63 59 1.307 116.218 E94
0 10 63 64 0.867 128.750 E94
0 10 63 66 0.981 127.617 E94
0 12 63 39 1.111 114.439 E94
0 12 63 44 1.035 119.321 E94
0 12 63 64 0.838 126.226 E94
0 12 63 66 0.980 122.280 E94
0 15 63 39 1.064 117.958 E94
0 15 63 44 0.952 125.654 E94
0 15 63 64 0.813 129.284 E94
0 15 63 66 0.962 124.490 E94
0 18 63 44 1.110 116.077 E94
0 18 63 64 0.740 135.028 E94
0 19 63 39 0.647 132.369 E94
0 19 63 64 0.517 141.986 E94
0 25 63 39 0.597 139.439 E94
0 25 63 66 0.776 122.699 E94
0 35 63 59 1.351 124.475 E94
0 35 63 64 0.808 145.098 E94
0 37 63 39 1.011 132.046 C94
1 37 63 39 0.934 123.481 E94
0 37 63 44 0.764 133.930 E94
1 37 63 44 0.915 121.637 E94
0 37 63 59 1.041 124.836 E94
1 37 63 59 1.214 114.211 E94
0 37 63 64 0.679 122.881 C94
1 37 63 64 0.742 131.784 E94
0 37 63 66 0.742 140.668 E94
1 37 63 66 0.871 128.130 E94
0 38 63 39 1.022 124.814 E94
0 38 63 64 0.910 126.513 E94
0 39 63 39 0.910 131.461 E94
1 39 63 39 1.105 119.174 E94
0 39 63 40 1.112 119.261 E94
1 39 63 44 1.144 114.126 E94
0 39 63 45 1.166 115.115 E94
1 39 63 57 0.931 123.222 E94
0 39 63 58 1.042 123.231 E94
1 39 63 63 0.949 122.353 E94
0 39 63 64 0.813 107.255 C94
1 39 63 64 0.943 123.441 E94
0 39 63 66 1.012 110.865 C94
1 39 63 66 1.095 120.834 E94
0 40 63 44 0.943 125.881 E94
0 40 63 59 1.298 117.078 E94
0 40 63 64 0.845 130.865 E94
0 40 63 66 0.940 130.926 E94
0 44 63 45 1.125 114.633 E94
0 44 63 56 1.030 120.178 E94
0 44 63 62 0.991 122.899 E94
1 44 63 63 0.894 123.341 E94
0 44 63 64 0.853 108.480 C94
0 44 63 66 0.854 114.516 C94
0 44 63 72 0.915 129.129 E94
0 44 63 78 1.217 106.254 E94
0 44 63 81 1.278 108.400 E94
0 45 63 59 1.467 108.824 E94
0 45 63 64 0.940 122.725 E94
0 45 63 66 1.164 116.157 E94
0 56 63 66 0.875 134.888 E94
1 57 63 66 0.945 123.246 E94
0 58 63 64 0.965 122.522 E94
0 59 63 64 1.035 110.108 C94
0 59 63 66 1.181 115.592 C94
0 62 63 66 0.976 128.662 E94
1 63 63 64 0.776 129.499 E94
1 63 63 66 0.929 124.689 E94
0 66 63 72 0.911 129.610 E94
0 0 64 0 0.000 121.400 0:*-64-* MMFF94 DEF
1 0 64 0 0.000 121.700 1:*-64-* MMFF94 DEF
0 1 64 63 0.776 128.041 E94
0 1 64 64 0.766 128.061 E94
0 1 64 65 0.963 120.640 E94
0 1 64 66 0.952 120.685 E94
0 1 64 81 1.050 114.735 E94
0 1 64 82 1.013 117.414 E94
1 2 64 63 0.861 122.947 E94
1 2 64 64 0.816 125.433 E94
1 2 64 65 0.907 125.781 E94
1 2 64 66 1.010 118.540 E94
1 2 64 82 0.923 124.473 E94
1 3 64 63 0.828 124.890 E94
1 3 64 64 0.774 128.286 E94
1 3 64 65 0.973 120.954 E94
1 3 64 66 0.949 121.821 E94
1 3 64 81 0.995 118.754 E94
1 4 64 63 0.845 123.889 E94
1 4 64 64 0.804 126.131 E94
1 4 64 65 1.036 117.401 E94
1 4 64 66 1.010 118.254 E94
0 5 64 63 0.501 126.170 C94
0 5 64 64 0.546 127.405 C94
0 5 64 65 0.664 118.412 C94
0 5 64 66 0.699 120.478 C94
0 5 64 78 0.482 127.331 E94
0 5 64 81 0.605 120.000 #E94
0 5 64 82 0.597 122.000 #E94
0 6 64 63 1.112 120.985 E94
0 6 64 64 1.043 123.922 E94
0 6 64 65 1.348 115.506 E94
0 6 64 66 1.156 123.890 E94
1 9 64 64 0.959 120.924 E94
1 9 64 65 1.098 119.529 E94
1 9 64 66 1.013 123.743 E94
0 10 64 63 0.937 123.695 E94
0 10 64 64 0.893 125.735 E94
0 10 64 65 1.016 124.788 E94
0 10 64 66 1.065 121.125 E94
0 12 64 63 0.845 126.259 E94
0 12 64 64 0.869 124.058 E94
0 12 64 65 1.020 120.198 E94
0 12 64 66 0.971 122.900 E94
0 13 64 63 0.845 123.004 E94
0 13 64 64 0.883 120.111 E94
0 15 64 63 0.870 124.581 E94
0 15 64 64 0.882 123.309 E94
0 15 64 65 1.008 121.049 E94
0 15 64 66 0.990 121.826 E94
0 18 64 65 1.065 118.404 E94
0 18 64 66 1.067 118.002 E94
0 37 64 63 0.906 117.966 C94
0 37 64 64 0.854 136.087 C94
1 37 64 64 0.772 128.673 E94
0 37 64 65 0.799 134.844 E94
1 37 64 65 0.942 122.866 E94
0 37 64 66 0.845 130.337 E94
0 37 64 78 0.706 135.432 E94
0 37 64 81 0.917 124.856 E94
0 37 64 82 0.946 123.684 E94
1 37 64 82 1.000 119.086 E94
0 38 64 63 0.988 121.242 E94
0 38 64 64 0.858 129.014 E94
0 38 64 65 0.989 127.335 E94
0 38 64 66 1.022 124.454 E94
0 39 64 64 1.086 114.312 E94
0 39 64 65 1.060 122.481 E94
1 39 64 65 1.204 114.188 E94
1 39 64 66 1.170 115.157 E94
0 40 64 63 0.948 123.538 E94
0 40 64 64 0.928 123.853 E94
0 40 64 65 0.958 129.125 E94
0 40 64 81 1.035 123.154 E94
0 40 64 82 1.183 115.934 E94
0 43 64 63 0.885 126.749 E94
0 43 64 64 0.898 124.876 E94
0 43 64 65 1.024 123.706 E94
0 43 64 66 1.017 123.409 E94
0 45 64 63 0.981 120.063 E94
0 45 64 64 0.921 123.014 E94
0 45 64 65 1.276 110.521 E94
0 45 64 66 1.199 113.371 E94
0 55 64 64 0.907 124.405 E94
0 55 64 65 1.002 125.220 E94
1 57 64 65 1.020 117.950 E94
1 57 64 66 0.959 121.017 E94
0 58 64 63 1.075 115.646 E94
0 58 64 64 0.815 131.812 E94
0 58 64 66 0.978 126.562 E94
0 62 64 64 0.885 126.560 E94
0 62 64 65 1.073 121.703 E94
0 63 64 64 0.866 108.239 C94
1 63 64 64 0.827 124.584 E94
0 63 64 66 1.038 111.621 C94
0 63 64 78 1.172 105.176 E94
0 63 64 81 1.164 110.895 E94
0 63 64 82 1.395 101.902 E94
0 64 64 64 0.967 115.037 E94
0 64 64 65 0.916 113.570 C94
1 64 64 66 1.003 118.067 E94
0 64 64 78 1.194 103.479 E94
0 64 64 82 1.210 108.553 E94
0 65 64 66 1.055 115.369 C94
0 65 64 81 1.168 116.240 E94
0 66 64 66 0.932 129.624 E94
0 0 65 0 0.000 104.500 0:*-65-* MMFF94 DEF
0 39 65 64 1.738 101.550 C94
0 39 65 66 1.589 106.360 C94
0 39 65 82 1.740 101.208 E94
0 44 65 64 1.430 103.829 C94
0 44 65 66 1.366 110.552 E94
0 44 65 78 1.419 104.213 E94
0 59 65 64 1.788 103.452 C94
0 59 65 81 1.774 104.872 E94
0 0 66 0 0.000 106.900 0:*-66-* MMFF94 DEF
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0 63 66 66 1.406 106.735 C94
0 63 66 78 1.339 105.365 E94
0 63 66 81 1.408 106.806 E94
0 64 66 65 1.709 107.658 C94
0 65 66 66 1.932 111.306 C94
0 0 67 0 0.000 119.900 0:*-67-* MMFF94 DEF
1 0 67 0 0.000 116.600 1:*-67-* MMFF94 DEF
0 1 67 3 0.982 120.683 E94
0 1 67 9 1.178 115.581 E94
0 1 67 32 1.233 119.589 E94
0 1 67 67 1.257 111.574 E94
1 2 67 32 1.118 126.320 E94
1 2 67 67 1.231 113.438 E94
0 3 67 23 0.567 128.000 #E94
0 3 67 32 1.290 120.945 E94
1 3 67 37 1.122 113.631 E94
1 9 67 30 1.142 118.899 E94
0 9 67 32 1.325 125.531 E94
1 9 67 37 1.186 115.979 E94
0 23 67 32 0.805 120.000 #E94
1 30 67 32 1.370 114.854 E94
1 32 67 37 1.240 120.019 E94
0 32 67 67 1.504 117.327 E94
1 37 67 67 1.310 110.017 E94
0 0 68 0 0.000 108.800 0:*-68-* MMFF94 DEF
0 1 68 1 1.159 108.238 C94
0 1 68 23 0.772 107.200 C94
0 1 68 32 0.958 110.757 C94
0 23 68 23 0.650 104.892 C94
0 23 68 32 0.659 112.977 C94
0 0 69 0 0.000 120.300 0:*-69-* MMFF94 DEF
0 32 69 37 1.123 121.777 C94
0 32 69 38 1.486 117.217 E94
0 37 69 37 1.223 116.447 C94
0 38 69 38 1.122 125.930 E94
0 31 70 31 0.658 103.978 C94
0 0 73 0 0.000 106.600 0:*-73-* MMFF94 DEF
0 1 73 32 1.590 100.180 X94
0 1 73 72 1.481 96.166 X94
0 32 73 32 1.665 115.012 X94
0 32 73 72 1.326 115.134 X94
0 0 74 0 0.000 113.000 0:*-74-* MMFF94 DEF
0 3 74 7 1.357 113.010 X94
0 0 75 0 0.000 94.900 0:*-75-* MMFF94 DEF
0 1 75 3 1.138 96.779 E94
0 3 75 19 1.044 91.970 E94
0 3 75 71 0.729 95.899 X94
0 0 76 0 0.000 107.600 0:*-76-* MMFF94 DEF
0 76 76 76 1.434 109.889 X94
0 76 76 78 1.493 103.519 X94
0 78 76 78 1.235 109.421 E94
0 0 77 0 0.000 109.500 0:*-77-* MMFF94 DEF
0 32 77 32 1.652 109.472 X94
0 0 78 0 0.000 121.900 0:*-78-* MMFF94 DEF
1 0 78 0 0.000 126.100 1:*-78-* MMFF94 DEF
0 1 78 78 0.744 130.960 E94
0 1 78 81 0.938 121.477 E94
1 3 78 78 0.827 125.468 E94
1 3 78 81 0.922 123.748 E94
0 5 78 76 0.584 123.407 X94
0 5 78 78 0.546 128.000 C94
0 5 78 79 0.617 122.000 #E94
0 5 78 81 0.542 109.881 C94
1 9 78 78 0.863 129.501 E94
1 9 78 81 0.991 125.857 E94
0 37 78 76 0.770 137.282 E94
0 37 78 78 0.803 128.249 E94
0 37 78 81 0.864 128.714 E94
0 38 78 78 0.844 130.617 E94
0 38 78 81 1.023 123.532 E94
0 39 78 64 0.734 138.714 E94
0 39 78 78 1.202 109.426 E94
0 40 78 76 0.930 130.150 E94
0 40 78 78 0.778 135.746 E94
0 40 78 81 1.058 121.251 E94
0 44 78 63 0.677 141.902 E94
0 44 78 64 0.663 142.589 E94
0 44 78 66 0.816 134.701 E94
0 44 78 78 1.089 111.702 E94
0 45 78 76 1.199 114.467 E94
0 45 78 78 0.915 125.050 E94
0 45 78 81 1.216 112.926 E94
0 59 78 64 0.963 128.471 E94
0 59 78 65 1.097 128.375 E94
0 59 78 78 1.443 105.916 E94
0 63 78 64 0.942 117.779 E94
0 64 78 65 0.835 131.530 E94
0 64 78 78 1.038 111.834 E94
0 66 78 78 1.030 118.376 E94
0 76 78 76 1.245 113.179 X94
0 76 78 78 1.159 111.900 E94
0 78 78 78 1.336 99.459 E94
0 78 78 81 1.302 105.130 C94
0 79 78 81 1.217 114.792 E94
0 0 79 0 0.000 103.400 0:*-79-* MMFF94 DEF
0 78 79 81 1.569 102.043 E94
0 79 79 81 1.625 104.857 E94
0 0 80 0 0.000 121.900 0:*-80-* MMFF94 DEF
1 0 80 0 0.000 128.200 1:*-80-* MMFF94 DEF
0 1 80 81 0.864 127.147 E94
1 3 80 81 0.886 128.181 E94
0 5 80 81 0.651 125.682 C94
0 18 80 81 1.032 120.869 E94
0 41 80 81 0.909 125.057 E94
0 44 80 55 0.918 127.755 E94
0 44 80 81 1.184 112.411 E94
0 55 80 59 1.254 120.263 E94
0 55 80 81 0.991 127.612 E94
0 56 80 81 1.003 126.038 E94
0 59 80 81 1.439 112.030 E94
0 81 80 81 1.205 108.609 C94
0 0 81 0 0.000 119.500 0:*-81-* MMFF94 DEF
0 1 81 63 0.996 120.129 E94
0 1 81 64 0.978 119.970 E94
0 1 81 78 0.879 126.535 E94
0 1 81 79 1.144 116.113 E94
0 1 81 80 0.895 126.324 E94
1 2 81 78 0.927 125.080 E94
1 2 81 80 0.895 128.399 E94
1 9 81 78 1.015 124.270 E94
1 9 81 80 1.106 120.028 E94
0 36 81 64 0.522 130.295 E94
0 36 81 66 0.583 128.738 E94
0 36 81 78 0.578 124.658 C94
0 36 81 80 0.575 124.787 C94
0 37 81 64 0.929 122.408 E94
1 37 81 64 0.983 119.722 E94
0 37 81 65 1.184 114.158 E94
1 37 81 65 1.281 110.477 E94
1 37 81 78 0.884 126.208 E94
1 37 81 80 0.940 123.333 E94
0 63 81 64 1.115 114.945 E94
0 64 81 65 1.075 122.099 E94
0 64 81 80 1.143 113.176 E94
0 66 81 80 1.067 122.250 E94
0 78 81 80 0.957 110.556 C94
0 79 81 80 1.379 107.936 E94
0 32 82 59 1.666 114.660 E94
0 32 82 64 1.075 131.706 E94
0 32 82 65 1.238 129.293 E94
0 59 82 64 1.563 105.660 E94
0 64 82 65 1.281 112.955 E94
$
6. MMFFBNDK.PAR: This file supplies parameters employed in the empirical
rule used for bond-stretching force constants.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS
* C94 = Fitted to ab-initio derived core MMFF94 force constants
* E94 = Based on Herschberg/Laurie parameterization of Badger's rule
*
* species r0(ref) kb(ref) Source
1 6 1.084 5.15 C94
1 7 1.001 7.35 C94
1 8 0.947 9.10 C94
1 9 0.92 10.6 E94
1 14 1.48 2.3 E94
1 15 1.415 2.95 C94
1 16 1.326 4.30 C94
1 17 1.28 4.3 E94
1 35 1.41 4.2 E94
1 53 1.60 2.7 E94
6 6 1.512 3.80 C94
6 7 1.439 4.55 C94
6 8 1.393 5.40 C94
6 9 1.353 6.20 C94
6 14 1.86 2.6 E94
6 15 1.84 2.7 E94
6 16 1.812 2.85 C94
6 17 1.781 2.75 C94
6 35 1.94 2.6 E94
6 53 2.16 1.4 E94
7 7 1.283 6.00 C94
7 8 1.333 5.90 C94
7 9 1.36 5.9 E94
7 14 1.74 3.7 E94
7 15 1.65 4.8 E94
7 16 1.674 3.75 C94
7 17 1.75 3.5 E94
7 35 1.90 2.9 E94
7 53 2.10 1.6 E94
8 8 1.48 3.6 E94
8 9 1.42 4.6 E94
8 14 1.63 5.2 E94
8 15 1.66 4.7 E94
8 16 1.470 9.90 C94
8 17 1.70 4.1 E94
8 35 1.85 3.4 E94
8 53 2.05 1.6 E94
9 14 1.57 6.4 E94
9 15 1.54 7.1 E94
9 16 1.55 6.9 E94
14 14 2.32 1.3 E94
14 15 2.25 1.5 E94
14 16 2.15 2.0 E94
14 17 2.02 3.1 E94
14 35 2.19 2.1 E94
14 53 2.44 1.5 E94
15 15 2.21 1.7 E94
15 16 2.10 2.4 E94
15 17 2.03 3.0 E94
15 35 2.21 2.0 E94
15 53 2.47 1.4 E94
16 16 2.052 2.50 C94
16 17 2.04 2.9 E94
16 35 2.24 1.9 E94
16 53 2.40 1.7 E94
17 17 1.99 3.5 E94
35 35 2.28 2.4 E94
53 53 2.67 1.6 E94
$
6. MMFFBOND.PAR: This file supplies parameters for bond-stretching
interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF BOND PARAMETERS- Rev: 26-OCT-94 Source: MMFF94
* C94 = CORE MMFF94 parameter - obtained from ab initio data
* X94 = EXTD MMFF94 parameter - fit to additional ab initio data
* E94 = r0 from fit to X-ray data, kb from empirical rule
* #C94 = r0 lies between C94 and E94 values, kb from empirical rule
* #X94 = r0 lies between X94 and E94 values, kb from empirical rule
* #E94 = r0 and k both from empirical rules
*
* types kb r0 Source
0 1 1 4.258 1.508 C94
0 1 2 4.539 1.482 C94
0 1 3 4.190 1.492 C94
0 1 4 4.707 1.459 X94
0 1 5 4.766 1.093 C94
0 1 6 5.047 1.418 C94
0 1 8 5.084 1.451 C94
0 1 9 4.763 1.458 C94
0 1 10 4.664 1.436 C94
0 1 11 6.011 1.360 #C94
0 1 12 2.974 1.773 C94
0 1 13 2.529 1.949 E94
0 1 14 1.706 2.090 E94
0 1 15 2.893 1.805 C94
0 1 17 2.841 1.813 X94
0 1 18 3.258 1.772 X94
0 1 19 2.866 1.830 #X94
0 1 20 4.650 1.504 C94
0 1 22 4.286 1.482 E94
0 1 25 2.980 1.810 #X94
0 1 26 2.790 1.830 #X94
0 1 34 3.844 1.480 #C94
0 1 35 7.915 1.307 X94
0 1 37 4.957 1.486 C94
0 1 39 6.114 1.445 C94
0 1 40 4.922 1.446 C94
0 1 41 3.830 1.510 #C94
0 1 43 3.971 1.472 X94
0 1 45 3.844 1.480 X94
0 1 46 3.813 1.482 X94
0 1 54 4.267 1.461 C94
0 1 55 4.646 1.454 C94
0 1 56 4.166 1.453 C94
0 1 57 4.669 1.461 E94
0 1 58 4.329 1.451 E94
0 1 61 4.845 1.424 X94
0 1 62 4.456 1.444 X94
0 1 63 4.481 1.471 E94
0 1 64 4.518 1.469 E94
0 1 67 4.188 1.459 E94
0 1 68 4.217 1.479 C94
0 1 72 2.956 1.801 X94
0 1 73 2.608 1.839 X94
0 1 75 2.547 1.858 E94
0 1 78 4.593 1.465 E94
0 1 80 4.373 1.477 E94
0 1 81 4.512 1.441 E94
0 2 2 9.505 1.333 C94
1 2 2 5.310 1.430 #C94
1 2 3 4.565 1.468 C94
0 2 4 9.538 1.297 E94
1 2 4 5.657 1.415 E94
0 2 5 5.170 1.083 C94
0 2 6 5.520 1.373 C94
1 2 9 6.385 1.360 E94
0 2 10 6.329 1.362 E94
0 2 11 6.283 1.350 #X94
0 2 12 3.390 1.720 #X94
0 2 13 3.413 1.854 E94
0 2 14 2.062 2.025 E94
0 2 15 3.896 1.720 E94
0 2 17 3.247 1.773 E94
0 2 18 3.789 1.728 E94
0 2 19 3.052 1.811 E94
0 2 20 4.593 1.465 E94
0 2 22 4.926 1.448 E94
0 2 25 3.750 1.742 E94
0 2 30 8.166 1.331 E94
0 2 34 5.207 1.407 E94
0 2 35 10.343 1.250 #X94
1 2 37 5.007 1.449 C94
1 2 39 6.164 1.368 E94
0 2 40 6.110 1.370 #C94
0 2 41 3.746 1.505 C94
0 2 43 4.928 1.420 E94
0 2 45 4.725 1.430 #X94
0 2 46 7.466 1.325 E94
0 2 55 6.164 1.368 E94
0 2 56 6.246 1.365 E94
0 2 62 7.105 1.336 X94
1 2 63 6.030 1.400 E94
1 2 64 5.754 1.411 E94
1 2 67 4.685 1.432 E94
0 2 72 4.179 1.700 #X94
1 2 81 6.357 1.361 E94
1 3 3 4.418 1.489 C94
1 3 4 5.135 1.438 E94
0 3 5 4.650 1.101 C94
0 3 6 5.801 1.355 C94
0 3 7 12.950 1.222 C94
0 3 9 10.077 1.290 C94
1 3 9 6.273 1.364 E94
0 3 10 5.829 1.369 C94
0 3 11 6.570 1.340 E94
0 3 12 3.449 1.715 E94
0 3 15 3.536 1.748 E94
0 3 16 4.735 1.665 E94
0 3 17 2.888 1.808 E94
0 3 18 3.394 1.760 E94
0 3 20 3.298 1.530 C94
0 3 22 4.593 1.465 E94
0 3 25 3.164 1.792 E94
1 3 30 4.481 1.471 E94
0 3 35 11.012 1.237 E94
1 3 37 4.488 1.457 C94
1 3 39 5.978 1.375 E94
0 3 40 6.110 1.370 #C94
0 3 41 4.286 1.482 E94
0 3 43 4.928 1.420 X94
0 3 45 4.531 1.440 E94
0 3 48 5.412 1.398 E94
0 3 51 8.562 1.290 #X94
0 3 53 7.637 1.320 #X94
0 3 54 10.333 1.280 C94
1 3 54 2.771 1.563 E94
0 3 55 4.886 1.422 E94
0 3 56 4.907 1.421 E94
1 3 57 5.492 1.422 E94
1 3 58 5.163 1.409 E94
0 3 62 7.568 1.322 E94
1 3 63 5.468 1.423 E94
1 3 64 5.288 1.431 E94
0 3 67 8.217 1.304 E94
0 3 74 5.204 1.639 X94
0 3 75 4.191 1.710 #X94
1 3 78 5.705 1.413 E94
1 3 80 6.719 1.375 E94
0 4 4 15.206 1.200 #X94
0 4 5 5.726 1.065 X94
0 4 6 7.193 1.328 E94
0 4 7 14.916 1.176 E94
0 4 9 15.589 1.172 E94
1 4 9 7.041 1.338 E94
0 4 10 6.824 1.345 E94
0 4 15 4.330 1.690 E94
0 4 20 5.178 1.436 E94
0 4 22 5.400 1.426 E94
0 4 30 10.227 1.282 E94
1 4 37 5.445 1.424 E94
0 4 42 16.582 1.160 #X94
0 4 43 6.947 1.341 E94
1 4 63 5.633 1.416 E94
1 4 64 5.492 1.422 E94
0 5 19 2.254 1.485 X94
0 5 20 4.852 1.093 C94
0 5 22 5.191 1.082 C94
0 5 30 5.176 1.086 C94
0 5 37 5.306 1.084 C94
0 5 41 3.256 1.144 C94
0 5 57 5.633 1.076 C94
0 5 63 5.531 1.080 C94
0 5 64 5.506 1.080 C94
0 5 78 5.506 1.080 C94
0 5 80 5.633 1.076 C94
0 6 6 4.088 1.449 E94
0 6 8 5.059 1.450 C94
0 6 9 4.491 1.395 E94
0 6 10 5.982 1.410 C94
0 6 15 4.757 1.661 E94
0 6 17 5.779 1.608 E94
0 6 18 5.326 1.630 #X94
0 6 19 4.661 1.660 #X94
0 6 20 5.623 1.433 C94
0 6 21 7.794 0.972 C94
0 6 22 4.556 1.433 E94
0 6 24 7.403 0.981 C94
0 6 25 5.243 1.630 #X94
0 6 26 5.481 1.618 E94
0 6 29 7.839 0.973 C94
0 6 30 9.359 1.271 E94
0 6 33 7.143 0.986 X94
0 6 37 5.614 1.376 C94
0 6 39 4.629 1.388 E94
0 6 40 4.609 1.389 E94
0 6 41 6.754 1.342 E94
0 6 43 3.937 1.426 E94
0 6 45 4.321 1.404 X94
0 6 54 5.117 1.365 E94
0 6 55 4.772 1.381 E94
0 6 57 7.128 1.330 E94
0 6 58 4.792 1.380 E94
0 6 63 7.324 1.324 E94
0 6 64 6.664 1.345 E94
0 7 17 8.770 1.500 #X94
0 7 46 9.329 1.235 X94
0 7 74 9.129 1.490 #X94
0 8 8 3.264 1.420 E94
0 8 9 4.581 1.342 E94
0 8 10 3.909 1.378 E94
0 8 12 3.371 1.761 E94
0 8 15 4.060 1.652 E94
0 8 17 3.901 1.663 E94
0 8 19 4.254 1.700 E94
0 8 20 5.107 1.456 C94
0 8 22 4.223 1.457 E94
0 8 23 6.490 1.019 C94
0 8 25 4.629 1.660 E94
0 8 26 4.027 1.699 E94
0 8 34 3.775 1.386 E94
0 8 39 3.435 1.408 E94
0 8 40 3.710 1.390 E94
0 8 43 3.977 1.374 E94
0 8 45 4.267 1.358 E94
0 8 46 5.519 1.301 E94
0 8 55 4.229 1.360 E94
0 8 56 3.995 1.373 E94
0 9 9 7.256 1.243 E94
1 9 9 3.808 1.384 E94
0 9 10 4.480 1.347 E94
0 9 12 3.635 1.739 E94
0 9 15 3.791 1.671 E94
0 9 18 4.465 1.626 E94
0 9 19 3.687 1.741 E94
0 9 20 4.401 1.447 E94
0 9 25 5.379 1.619 E94
0 9 27 6.230 1.026 C94
0 9 34 3.223 1.423 E94
0 9 35 5.095 1.366 E94
1 9 37 5.529 1.393 E94
1 9 39 4.685 1.337 E94
0 9 40 4.382 1.352 E94
0 9 41 5.650 1.388 E94
0 9 45 4.857 1.329 E94
0 9 53 7.291 1.242 X94
0 9 54 4.991 1.323 E94
0 9 55 3.825 1.383 E94
0 9 56 4.602 1.341 E94
1 9 57 6.824 1.345 E94
0 9 62 4.749 1.334 E94
1 9 63 6.824 1.345 E94
1 9 64 5.458 1.396 E94
0 9 67 6.752 1.258 E94
1 9 78 6.644 1.351 E94
1 9 81 3.909 1.378 E94
0 10 10 3.977 1.374 E94
0 10 13 3.110 1.878 E94
0 10 14 1.967 2.029 E94
0 10 15 3.593 1.686 E94
0 10 17 3.930 1.661 E94
0 10 20 4.240 1.456 E94
0 10 22 4.970 1.418 E94
0 10 25 3.820 1.714 E94
0 10 26 3.651 1.727 E94
0 10 28 6.663 1.015 C94
0 10 34 3.960 1.375 E94
0 10 35 4.898 1.375 E94
0 10 37 5.482 1.395 E94
0 10 39 4.382 1.352 E94
0 10 40 3.841 1.382 E94
0 10 41 7.466 1.325 E94
0 10 45 3.524 1.402 E94
0 10 63 6.137 1.369 E94
0 10 64 5.952 1.376 E94
0 11 20 6.339 1.348 E94
0 11 22 5.296 1.389 X94
0 11 25 6.019 1.583 E94
0 11 26 6.204 1.575 E94
0 11 37 6.511 1.342 E94
0 11 40 4.187 1.440 E94
0 12 15 2.978 2.031 E94
0 12 18 2.808 2.051 E94
0 12 19 2.838 2.050 #X94
0 12 20 2.859 1.751 C94
0 12 22 3.056 1.750 #X94
0 12 25 3.063 2.023 E94
0 12 26 2.448 2.100 #X94
0 12 37 3.378 1.721 E94
0 12 40 3.737 1.731 E94
0 12 57 3.714 1.694 E94
0 12 63 3.413 1.718 E94
0 12 64 3.649 1.699 E94
0 13 20 2.767 1.920 E94
0 13 22 2.928 1.902 E94
0 13 37 3.031 1.891 E94
0 13 64 3.031 1.891 E94
0 14 20 0.884 2.332 E94
0 14 37 1.781 2.075 E94
0 15 15 2.531 2.050 C94
0 15 18 2.214 2.094 E94
0 15 19 2.022 2.146 E94
0 15 20 2.757 1.822 E94
0 15 22 3.802 1.727 E94
0 15 25 2.319 2.112 E94
0 15 26 2.359 2.106 E94
0 15 30 3.750 1.731 E94
0 15 37 3.565 1.765 C94
0 15 40 3.859 1.666 E94
0 15 43 3.221 1.717 E94
0 15 57 3.993 1.713 E94
0 15 63 3.724 1.733 E94
0 15 64 3.548 1.747 E94
0 15 71 4.014 1.341 C94
0 17 20 2.397 1.865 E94
0 17 22 2.566 1.844 E94
0 17 37 3.098 1.787 E94
0 17 43 4.900 1.601 E94
0 18 20 3.172 1.780 E94
0 18 22 2.757 1.822 E94
0 18 32 10.748 1.450 #X94
0 18 37 3.281 1.770 X94
0 18 39 3.504 1.693 X94
0 18 43 3.301 1.710 #X94
0 18 48 6.186 1.540 X94
0 18 55 4.432 1.628 E94
0 18 58 2.568 1.783 E94
0 18 62 5.510 1.570 #X94
0 18 63 3.524 1.749 E94
0 18 64 3.856 1.723 E94
0 18 80 4.150 1.702 E94
0 19 20 2.288 1.900 E94
0 19 37 3.072 1.809 E94
0 19 40 4.470 1.686 E94
0 19 63 3.219 1.795 E94
0 19 75 1.600 2.226 E94
0 20 20 3.663 1.526 C94
0 20 22 4.251 1.484 E94
0 20 25 2.718 1.838 E94
0 20 26 2.588 1.853 E94
0 20 30 3.977 1.507 C94
0 20 34 4.171 1.460 E94
0 20 37 3.740 1.516 E94
0 20 40 4.784 1.427 E94
0 20 41 4.286 1.482 E94
0 20 43 3.737 1.487 E94
0 20 45 3.844 1.480 E94
0 22 22 3.969 1.499 C94
0 22 30 3.785 1.513 E94
0 22 34 4.103 1.464 E94
0 22 37 4.481 1.471 E94
0 22 40 4.188 1.459 E94
0 22 41 5.071 1.441 E94
0 22 43 4.070 1.466 E94
0 22 45 4.311 1.452 E94
0 23 39 7.112 1.012 C94
0 23 62 6.339 1.026 X94
0 23 67 6.610 1.019 #E94
0 23 68 5.899 1.038 C94
0 25 25 1.514 2.253 E94
0 25 32 8.296 1.510 #X94
0 25 37 3.586 1.755 E94
0 25 39 4.370 1.676 E94
0 25 40 4.629 1.660 E94
0 25 43 3.237 1.762 X94
0 25 57 4.356 1.699 E94
0 25 63 3.711 1.745 E94
0 25 71 3.001 1.411 X94
0 25 72 3.744 1.950 #X94
0 26 26 1.414 2.279 E94
0 26 34 3.395 1.748 E94
0 26 37 3.207 1.788 E94
0 26 40 4.870 1.646 E94
0 26 71 2.959 1.415 C94
0 28 40 6.576 1.018 C94
0 28 43 6.265 1.028 X94
0 28 48 6.413 1.024 X94
0 30 30 9.579 1.343 C94
1 30 30 5.355 1.428 E94
0 30 40 8.447 1.298 E94
1 30 67 5.274 1.404 E94
0 31 70 7.880 0.969 C94
0 32 41 9.756 1.261 C94
0 32 45 9.420 1.233 X94
0 32 67 7.926 1.269 E94
0 32 68 4.398 1.348 C94
0 32 69 6.098 1.261 C94
0 32 73 8.427 1.510 #X94
0 32 77 10.648 1.450 #X94
0 32 82 8.594 1.252 E94
0 34 36 6.163 1.028 C94
0 34 37 4.347 1.450 E94
0 34 43 4.401 1.351 E94
0 35 37 9.767 1.262 E94
0 35 63 12.760 1.207 E94
0 36 54 6.529 1.022 C94
0 36 55 6.744 1.014 C94
0 36 56 6.490 1.017 C94
0 36 58 6.610 1.019 #E94
0 36 81 6.980 1.016 C94
0 37 37 5.573 1.374 C94
1 37 37 5.178 1.436 E94
0 37 38 5.737 1.333 C94
0 37 39 5.978 1.375 E94
1 37 39 5.650 1.388 E94
0 37 40 6.168 1.398 C94
0 37 41 4.537 1.468 E94
0 37 43 4.764 1.428 X94
0 37 45 4.705 1.431 E94
0 37 46 6.191 1.367 E94
0 37 55 6.615 1.352 E94
0 37 56 5.055 1.414 E94
1 37 57 5.092 1.440 E94
0 37 58 7.432 1.326 E94
1 37 58 5.055 1.414 E94
0 37 61 5.724 1.385 E94
0 37 62 7.137 1.335 E94
0 37 63 6.095 1.372 C94
1 37 63 5.178 1.436 E94
0 37 64 6.161 1.379 C94
1 37 64 5.265 1.432 E94
1 37 67 4.725 1.430 E94
0 37 69 5.396 1.352 C94
0 37 78 6.719 1.375 E94
0 37 81 3.987 1.471 E94
1 37 81 4.531 1.440 E94
0 38 38 5.002 1.246 C94
0 38 63 7.299 1.330 E94
0 38 64 6.978 1.340 E94
0 38 69 5.036 1.321 E94
0 38 78 6.218 1.366 E94
0 39 40 4.101 1.367 E94
0 39 45 3.524 1.402 E94
0 39 63 6.301 1.364 C94
1 39 63 6.137 1.369 E94
0 39 64 6.357 1.361 E94
1 39 64 5.482 1.395 E94
0 39 65 5.513 1.339 C94
0 39 78 6.137 1.369 E94
0 40 40 4.248 1.359 E94
0 40 45 4.305 1.356 E94
0 40 46 4.727 1.335 E94
0 40 54 6.817 1.256 E94
0 40 63 6.733 1.348 E94
0 40 64 6.644 1.351 E94
0 40 78 5.900 1.378 E94
0 41 41 5.029 1.443 E94
0 41 55 5.577 1.391 E94
0 41 62 7.137 1.335 E94
0 41 72 4.519 1.678 X94
0 41 80 5.222 1.434 E94
0 42 61 16.223 1.087 E94
0 43 43 4.211 1.361 E94
0 43 45 3.710 1.390 E94
0 43 64 5.389 1.399 E94
0 44 63 3.589 1.717 C94
0 44 65 3.374 1.684 C94
0 44 78 3.711 1.734 E94
0 44 80 3.910 1.719 E94
0 45 63 5.119 1.411 E94
0 45 64 5.076 1.413 E94
0 45 78 5.724 1.385 E94
0 47 53 12.192 1.140 #X94
0 49 50 6.812 0.991 C94
0 51 52 7.100 0.987 X94
0 55 57 7.227 1.319 C94
0 55 62 3.977 1.374 E94
0 55 64 5.529 1.393 E94
0 55 80 7.500 1.324 E94
0 56 57 4.137 1.383 C94
0 56 63 5.900 1.378 E94
0 56 80 6.470 1.357 E94
1 57 63 5.400 1.426 E94
1 57 64 5.135 1.438 E94
0 58 63 6.794 1.346 E94
0 58 64 6.164 1.368 E94
0 59 63 5.787 1.360 C94
0 59 65 4.756 1.388 C94
0 59 78 6.127 1.364 E94
0 59 80 7.064 1.332 E94
0 59 82 3.855 1.431 E94
0 60 61 15.749 1.170 #X94
0 62 63 6.947 1.341 E94
0 62 64 6.273 1.364 E94
1 63 63 5.729 1.412 E94
0 63 64 7.118 1.377 C94
0 63 66 8.326 1.313 C94
0 63 72 4.503 1.679 E94
0 63 78 7.434 1.352 E94
0 63 81 7.778 1.316 E94
0 64 64 4.313 1.418 C94
1 64 64 4.926 1.448 E94
0 64 65 8.258 1.335 C94
0 64 66 4.456 1.369 C94
0 64 78 5.492 1.422 E94
0 64 81 5.824 1.381 E94
0 64 82 6.794 1.346 E94
0 65 66 7.243 1.323 C94
0 65 78 8.447 1.298 E94
0 65 81 5.223 1.313 E94
0 65 82 5.622 1.297 E94
0 66 66 3.874 1.368 C94
0 66 78 6.385 1.360 E94
0 66 81 3.960 1.375 E94
0 67 67 6.085 1.280 E94
0 71 75 2.852 1.423 X94
0 72 73 2.628 2.035 X94
0 76 76 4.286 1.357 X94
0 76 78 6.824 1.345 X94
0 78 78 5.573 1.374 C94
0 78 79 8.890 1.287 E94
0 78 81 5.046 1.381 C94
0 79 79 6.408 1.269 E94
0 79 81 4.305 1.356 E94
0 80 81 8.237 1.335 C94
$
11. MMFFOOP.PAR: This file supplies parameters for out-of-plane bending
interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF OUT-OF-PLANE PARAMETERS- Rev: 15-OCT-93 Source: MMFF94
* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
* #C94 - Value adjusted from CORE MMFF93 value
*
* MMFF atom types koop Source
0 2 0 0 0.020 *-2-*-* C94 DEF
1 2 1 2 0.030 C94
1 2 2 2 0.027 C94
1 2 2 3 0.026 C94
1 2 2 5 0.013 C94
1 2 2 37 0.032 C94
2 2 2 5 0.013 C94
2 2 3 5 0.012 C94
2 2 5 5 0.006 C94
2 2 5 6 0.027 C94
2 2 5 37 0.017 C94
2 2 5 40 0.012 C94
2 2 5 41 0.008 C94
0 3 0 0 0.130 *-3-*-* C94 DEF
1 3 1 7 0.146 C94
1 3 2 7 0.138 C94
1 3 3 7 0.134 C94
1 3 5 7 0.122 C94
1 3 6 7 0.141 C94
1 3 7 10 0.129 C94
1 3 7 37 0.138 C94
2 3 5 7 0.113 C94
2 3 5 9 0.081 C94
2 3 6 7 0.127 C94
2 3 7 10 0.116 C94
3 3 5 7 0.113 C94
3 3 6 7 0.127 C94
5 3 5 7 0.103 C94
5 3 5 9 0.074 C94
5 3 5 54 0.078 C94
5 3 6 7 0.119 C94
5 3 7 10 0.102 C94
5 3 9 40 0.067 C94
6 3 7 37 0.127 C94
7 3 10 10 0.113 C94
7 3 20 20 0.151 C94
9 3 40 40 0.057 C94
0 8 0 0 0.000 *-8-*-* C94 DEF
0 10 0 0 -0.020 *-10-*-* C94 DEF
1 10 1 3 -0.02 #C94 (C93=-0.034)
1 10 3 6 -0.033 C94
1 10 3 28 -0.02 #C94 (C93=-0.030)
3 10 3 28 -0.030 C94
3 10 28 28 -0.019 C94
0 17 0 0 0.000 *-17-*-* E94 DEF
0 26 0 0 0.000 *-26-*-* CE4 DEF
0 30 0 0 0.010 *-30-*-* C94 DEF
5 30 20 30 0.008 C94
0 37 0 0 0.035 *-37-*-* C94 DEF
1 37 37 37 0.040 C94
2 37 37 37 0.031 C94
3 37 37 37 0.027 C94
5 37 37 37 0.015 C94
5 37 37 38 0.046 C94
5 37 37 63 0.008 C94
5 37 37 64 0.012 C94
5 37 37 69 0.016 C94
5 37 38 38 0.084 C94
6 37 37 37 0.048 C94
15 37 37 37 0.025 C94
37 37 37 40 0.046 C94
0 39 0 0 0.020 *-39-*-* C94 DEF
1 39 63 63 0.012 C94
23 39 63 63 -0.014 C94
23 39 63 65 0.021 C94
23 39 65 65 0.062 C94
0 40 0 0 -0.005 *-40-*-* C94 DEF
1 40 28 37 -0.006 C94
2 40 28 28 -0.007 C94
3 40 28 28 -0.007 C94
28 40 28 37 0.004 C94
0 41 0 0 0.180 *-41-*-* C94 DEF
1 41 32 32 0.178 C94
2 41 32 32 0.161 C94
5 41 32 32 0.158 C94
0 43 0 0 0.000 *-43-*-* E94 DEF
0 45 0 0 0.150 *-45-*-* E94 DEF
0 49 0 0 0.000 *-49-*-* E94 DEF
50 49 50 50 0.000 #C94
0 54 0 0 0.020 *-54-*-* C94 DEF
1 54 3 36 0.016 C94
3 54 36 36 0.018 C94
0 55 0 0 0.020 *-55-*-* C94 DEF
1 55 36 57 0.020 #C94
36 55 36 57 0.020 #C94
0 56 0 0 0.020 *-56-*-* C94 DEF
1 56 36 57 0.020 #C94
36 56 36 57 0.020 #C94
0 57 0 0 0.080 *-57-*-* C94 DEF
5 57 55 55 0.038 C94
56 57 56 56 0.158 C94
0 58 0 0 0.025 *-58-*-* E94 DEF
0 63 0 0 0.050 *-63-*-* C94 DEF
5 63 39 64 0.019 C94
5 63 39 66 0.068 C94
5 63 44 64 0.014 C94
5 63 44 66 0.055 C94
5 63 59 64 0.033 C94
5 63 59 66 0.085 C94
37 63 39 64 0.010 C94
0 64 0 0 0.040 *-64-*-* C94 DEF
5 64 63 64 0.006 C94
5 64 63 66 0.043 C94
5 64 64 65 0.052 C94
5 64 65 66 0.094 C94
37 64 63 64 -0.011 C94
0 67 0 0 0.070 *-67-*-* E94 DEF
0 69 0 0 0.070 *-69-*-* C94 DEF
32 69 37 37 0.067 C94
0 73 0 0 0.000 *-73-*-* E94 DEF
0 78 0 0 0.045 *-78-*-* C94 DEF
5 78 78 81 0.046 C94
0 80 0 0 0.080 *-80-*-* C94 DEF
5 80 81 81 0.057 C94
0 81 0 0 0.025 *-81-*-* C94 DEF
36 81 78 80 0.016 C94
0 82 0 0 0.000 *-82-*-* E94 DEF
$
9. MMFFSTBN.PAR:: This file supplies parameters for stretch-bend interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94
* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
* X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's
*
* types I, J, K kbaIJK kbaKJI Source
0 1 1 1 0.206 0.206 C94
0 1 1 2 0.136 0.197 C94
0 1 1 3 0.211 0.092 C94
0 1 1 5 0.227 0.070 C94
0 1 1 6 0.173 0.417 C94
0 1 1 8 0.136 0.282 C94
0 1 1 10 0.187 0.338 C94
0 1 1 11 0.209 0.633 C94
0 1 1 12 0.176 0.386 C94
0 1 1 15 0.139 0.217 C94
0 1 1 34 0.236 0.436 C94
0 1 1 37 0.152 0.260 C94
0 1 1 39 0.144 0.595 C94
0 1 1 41 0.122 0.051 C94
0 1 1 56 0.262 0.451 C94
0 1 1 68 0.186 0.125 C94
0 2 1 2 0.282 0.282 C94
0 2 1 3 0.206 0.022 C94
0 2 1 5 0.234 0.088 C94
0 2 1 6 0.183 0.387 C94
0 2 1 8 0.214 0.363 C94
0 3 1 5 0.157 0.115 C94
0 3 1 6 -0.036 0.456 C94
0 3 1 10 0.038 0.195 C94
0 5 1 5 0.115 0.115 C94
0 5 1 6 0.013 0.436 C94
0 5 1 8 0.027 0.358 C94
0 5 1 9 0.040 0.418 C94
0 5 1 10 0.043 0.261 C94
0 5 1 11 0.003 0.452 C94
0 5 1 12 -0.018 0.380 C94
0 5 1 15 0.018 0.255 C94
0 5 1 18 0.121 0.218 X94
0 5 1 20 0.069 0.327 C94
0 5 1 22 0.055 0.267 X94
0 5 1 34 -0.003 0.342 C94
0 5 1 37 0.074 0.287 C94
0 5 1 39 0.092 0.607 C94
0 5 1 40 0.023 0.335 C94
0 5 1 41 0.093 0.118 C94
0 5 1 54 0.016 0.343 C94
0 5 1 55 0.030 0.397 C94
0 5 1 56 0.031 0.384 C94
0 5 1 68 0.041 0.216 C94
0 6 1 6 0.320 0.320 C94
0 6 1 37 0.310 0.160 C94
0 11 1 11 0.586 0.586 C94
0 12 1 12 0.508 0.508 C94
0 1 2 1 0.250 0.250 C94
0 1 2 2 0.203 0.207 C94
2 1 2 2 0.222 0.269 C94
2 1 2 3 0.244 0.292 C94
0 1 2 5 0.215 0.128 C94
2 1 2 37 0.246 0.260 C94
1 2 2 2 0.250 0.219 C94
2 2 2 3 0.155 0.112 C94
0 2 2 5 0.207 0.157 C94
1 2 2 5 0.267 0.159 C94
0 2 2 6 0.118 0.576 C94
2 2 2 37 0.143 0.172 C94
0 2 2 40 0.289 0.390 C94
0 2 2 41 0.191 -0.047 C94
1 3 2 5 0.264 0.156 C94
0 5 2 5 0.140 0.140 C94
0 5 2 6 0.213 0.502 C94
2 5 2 37 0.153 0.288 C94
0 5 2 40 0.070 0.463 C94
0 5 2 41 0.191 0.005 C94
0 1 3 1 0.358 0.358 C94
2 1 3 2 0.246 0.409 C94
2 1 3 3 0.303 0.145 C94
0 1 3 5 0.321 0.183 C94
0 1 3 6 0.338 0.732 C94
0 1 3 7 0.154 0.856 C94
0 1 3 10 0.223 0.732 C94
2 1 3 37 0.217 0.207 C94
1 2 3 5 0.407 0.159 C94
1 2 3 6 0.429 0.473 C94
1 2 3 7 0.214 0.794 C94
1 2 3 9 0.227 0.610 C94
1 2 3 10 0.298 0.600 C94
1 3 3 5 0.251 0.133 C94
1 3 3 6 0.066 0.668 C94
1 3 3 7 -0.093 0.866 C94
0 5 3 5 0.126 0.126 C94
0 5 3 6 0.174 0.734 C94
0 5 3 7 0.032 0.805 C94
0 5 3 9 0.037 0.669 C94
0 5 3 10 0.169 0.619 C94
0 5 3 40 0.087 0.685 C94
0 5 3 54 0.098 0.210 C94
0 6 3 7 0.494 0.578 C94
4 6 3 20 1.179 0.752 X94
2 6 3 37 0.350 0.175 C94
0 7 3 10 0.771 0.353 C94
0 7 3 20 0.865 -0.181 C94
2 7 3 37 0.707 0.007 C94
0 9 3 40 0.680 0.260 C94
0 10 3 10 1.050 1.050 C94
4 20 3 20 0.536 0.536 C94
0 40 3 40 0.482 0.482 C94
0 1 6 1 0.309 0.309 C94
0 1 6 2 0.157 0.375 C94
0 1 6 3 -0.153 0.252 C94
0 1 6 21 0.256 0.143 C94
0 1 6 37 0.163 0.375 C94
0 2 6 3 -0.228 0.052 C94
0 2 6 29 0.259 0.163 C94
4 3 6 20 0.456 0.379 X94
0 3 6 24 0.215 0.064 C94
0 3 6 37 -0.225 -0.320 C94
0 8 6 21 0.304 0.055 C94
0 10 6 21 0.419 0.158 C94
0 18 6 33 0.309 0.120 X94
4 20 6 20 0.739 0.739 C94
0 29 6 37 0.130 0.241 C94
0 31 6 31 0.227 0.227 X94
0 1 8 1 0.312 0.312 C94
0 1 8 6 0.212 0.354 C94
0 1 8 23 0.309 0.135 C94
0 6 8 23 0.418 0.020 C94
4 20 8 20 0.653 0.653 C94
0 20 8 23 0.128 0.122 C94
0 23 8 23 0.190 0.190 C94
0 1 9 3 0.326 0.580 C94
0 3 9 27 0.464 0.222 C94
0 1 10 1 0.063 0.063 C94
0 1 10 3 -0.021 0.340 C94
0 1 10 6 -0.024 0.374 C94
0 1 10 28 0.155 -0.051 C94
0 3 10 3 -0.219 -0.219 C94
0 3 10 6 0.497 0.513 C94
0 3 10 28 0.137 0.066 C94
0 28 10 28 0.081 0.081 C94
0 1 15 1 0.125 0.125 C94
0 1 15 15 0.012 0.238 C94
0 1 15 37 0.048 0.229 C94
0 1 15 71 0.080 -0.012 C94
0 15 15 71 0.172 -0.068 C94
0 37 15 71 0.187 -0.027 C94
0 71 15 71 0.045 0.045 C94
0 1 18 1 0.023 0.023 X94
0 1 18 6 0.003 0.213 X94
0 1 18 32 -0.091 0.390 X94
0 1 18 43 -0.008 0.607 X94
0 6 18 6 0.088 0.088 X94
0 6 18 32 0.123 0.369 X94
0 32 18 32 0.404 0.404 X94
0 32 18 43 0.384 0.281 X94
0 43 18 43 0.428 0.428 X94
0 1 20 5 0.290 0.098 C94
0 1 20 20 0.179 0.004 C94
0 3 20 5 -0.049 0.171 C94
4 3 20 20 0.607 0.437 C94
0 5 20 5 0.182 0.182 C94
0 5 20 6 0.051 0.312 C94
0 5 20 8 0.072 0.226 C94
0 5 20 12 0.014 0.597 C94
0 5 20 20 0.101 0.079 C94
0 5 20 30 0.108 0.123 C94
4 6 20 20 0.823 0.396 C94
4 8 20 20 0.701 0.369 C94
0 12 20 20 0.310 0.000 C94
4 20 20 20 0.283 0.283 C94
4 20 20 30 0.340 0.529 C94
0 1 22 5 0.067 0.174 X94
0 1 22 22 0.199 0.039 X94
0 5 22 5 0.254 0.254 C94
0 5 22 22 0.181 0.108 C94
5 22 22 22 0.000 0.000 C94
0 5 26 5 -0.121 -0.121 X94
0 5 30 20 0.251 0.007 C94
0 5 30 30 0.267 0.054 C94
4 20 30 30 0.413 0.705 C94
0 1 34 1 0.202 0.202 C94
0 1 34 36 0.160 -0.009 C94
0 36 34 36 0.087 0.087 C94
0 1 37 37 0.485 0.311 C94
1 2 37 37 0.321 0.235 C94
1 3 37 37 0.179 0.217 C94
0 5 37 37 0.279 0.250 C94
0 5 37 38 0.267 0.389 C94
0 5 37 63 0.216 0.434 C94
0 5 37 64 0.167 0.364 C94
0 5 37 69 0.273 0.391 C94
0 6 37 37 0.830 0.339 C94
0 15 37 37 0.650 0.259 C94
0 37 37 37 -0.411 -0.411 C94
0 37 37 38 -0.424 -0.466 C94
0 37 37 40 0.429 0.901 C94
0 37 37 63 -0.173 -0.215 C94
0 37 37 64 -0.229 -0.229 C94
0 37 37 69 -0.244 -0.555 C94
0 38 37 38 -0.516 -0.516 C94
0 37 38 37 -0.342 -0.342 C94
0 37 38 38 -0.164 -1.130 C94
0 1 39 63 0.313 0.500 C94
0 23 39 63 -0.131 0.422 C94
0 23 39 65 -0.122 0.281 C94
0 63 39 63 0.469 0.469 C94
0 63 39 65 0.741 0.506 C94
0 65 39 65 0.706 0.706 C94
0 1 40 28 0.238 0.091 C94
0 1 40 37 0.153 0.590 C94
0 2 40 28 0.342 0.156 C94
0 3 40 28 0.228 0.104 C94
0 28 40 28 0.094 0.094 C94
0 28 40 37 0.186 0.423 C94
0 1 41 32 0.503 0.943 C94
0 2 41 32 0.594 0.969 C94
0 5 41 32 0.276 0.852 C94
0 32 41 32 0.652 0.652 C94
0 18 43 23 0.377 0.057 X94
0 23 43 23 0.082 0.082 X94
0 63 44 63 0.591 0.591 C94
0 63 44 65 0.857 0.978 C94
0 50 49 50 0.072 0.072 C94
0 1 54 3 0.192 -0.051 C94
0 1 54 36 0.240 0.079 C94
0 3 54 36 0.005 0.127 C94
0 36 54 36 0.148 0.148 C94
0 1 55 36 0.189 0.033 C94
0 1 55 57 0.166 0.211 C94
0 36 55 36 0.106 0.106 C94
0 36 55 57 0.093 0.080 C94
0 1 56 36 0.211 -0.040 C94
0 1 56 57 0.026 0.386 C94
0 36 56 36 0.101 0.101 C94
0 36 56 57 0.108 0.068 C94
0 5 57 55 0.043 0.420 C94
0 55 57 55 0.125 0.125 C94
0 56 57 56 0.431 0.431 C94
0 58 57 58 0.732 0.732 C94
0 63 59 63 0.497 0.497 C94
0 63 59 65 0.723 0.874 C94
0 5 63 39 0.009 0.654 C94
0 5 63 44 -0.015 0.446 C94
0 5 63 59 0.067 0.588 C94
0 5 63 64 0.055 0.370 C94
0 5 63 66 0.110 0.464 C94
0 37 63 39 0.178 0.523 C94
0 37 63 64 -0.045 0.497 C94
0 39 63 64 0.422 0.409 C94
0 39 63 66 0.436 0.525 C94
0 44 63 64 0.581 0.426 C94
0 44 63 66 0.542 0.365 C94
0 59 63 64 0.852 0.332 C94
0 59 63 66 0.775 0.300 C94
0 5 64 63 0.086 0.345 C94
0 5 64 64 0.085 0.369 C94
0 5 64 65 0.051 0.436 C94
0 5 64 66 0.113 0.452 C94
0 37 64 63 0.059 0.299 C94
0 37 64 64 0.277 0.377 C94
0 63 64 64 0.206 0.030 C94
0 63 64 66 0.171 0.078 C94
0 64 64 65 0.079 0.403 C94
0 65 64 66 0.406 0.066 C94
0 39 65 64 0.528 0.644 C94
0 39 65 66 0.397 0.258 C94
0 44 65 64 0.816 0.543 C94
0 59 65 64 1.177 0.594 C94
0 63 66 64 0.213 -0.173 C94
0 63 66 66 0.234 0.077 C94
0 64 66 65 -0.149 0.383 C94
0 65 66 66 0.199 0.101 C94
0 1 68 1 0.217 0.217 C94
0 1 68 23 0.285 0.050 C94
0 1 68 32 -0.047 0.503 C94
0 23 68 23 0.145 0.145 C94
0 23 68 32 -0.182 0.504 C94
0 32 69 37 1.018 0.418 C94
0 37 69 37 -0.169 -0.169 C94
0 31 70 31 0.210 0.210 C94
0 5 78 78 0.279 0.250 C94
0 5 78 81 0.083 0.250 C94
0 78 78 81 -0.398 0.314 C94
0 5 80 81 -0.101 0.691 C94
0 81 80 81 0.732 0.732 C94
0 36 81 78 0.021 0.368 C94
0 36 81 80 0.018 0.422 C94
0 78 81 80 0.366 0.419 C94
$
10. MMFFDFSB.PAR: This file supplies default parameters for stretch-bend
interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF Default Stretch-Bend Parameters
* Row in
* Periodic Table
* IR JR KR F(I_J,K) F(K_J,I)
0 1 0 0.15 0.15
0 1 1 0.10 0.30
0 1 2 0.05 0.35
0 1 3 0.05 0.35
0 1 4 0.05 0.35
0 2 0 0.00 0.00
0 2 1 0.00 0.15
0 2 2 0.00 0.15
0 2 3 0.00 0.15
0 2 4 0.00 0.15
1 1 1 0.30 0.30
1 1 2 0.30 0.50
1 1 3 0.30 0.50
1 1 4 0.30 0.50
2 1 2 0.50 0.50
2 1 3 0.50 0.50
2 1 4 0.50 0.50
3 1 3 0.50 0.50
3 1 4 0.50 0.50
4 1 4 0.50 0.50
1 2 1 0.30 0.30
1 2 2 0.25 0.25
1 2 3 0.25 0.25
1 2 4 0.25 0.25
2 2 2 0.25 0.25
2 2 3 0.25 0.25
2 2 4 0.25 0.25
3 2 3 0.25 0.25
3 2 4 0.25 0.25
4 2 4 0.25 0.25
$
12. MMFFTOR.PAR: This file supplies parameters for torsion interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* MMFF TORSION PARAMETERS- Rev: 26-OCT-94 Source: MMFF94
* C94 - CORE MMFF94 parameter - from fits to conformational energies
* X94 - EXTD MMFF94 parameter - also from fits to conformational E's
* E94 - EXTD MMFF94 parameter - from empirical rule
* #E94 - Adjusted from empirical rule value
*
* atom types V1 V2 V3 Source
0 0 1 1 0 0.000 0.000 0.300 C94 0:*-1-1-* Def
5 0 1 1 0 0.200 -0.800 1.500 C94 5:*-1-1-* Def
0 1 1 1 1 0.103 0.681 0.332 C94
5 1 1 1 1 0.144 -0.547 1.126 C94
0 1 1 1 2 -0.295 0.438 0.584 C94
0 1 1 1 3 0.066 -0.156 0.143 C94
0 1 1 1 5 0.639 -0.630 0.264 C94
0 1 1 1 6 -0.688 1.757 0.477 C94
5 1 1 1 6 0.000 0.000 0.054 C94
0 1 1 1 8 -1.420 -0.092 1.101 C94
5 1 1 1 8 0.000 -0.158 0.323 C94
0 1 1 1 11 0.593 0.662 1.120 C94
0 1 1 1 12 -0.678 0.417 0.624 C94
0 1 1 1 15 -0.714 0.698 0.000 C94
0 1 1 1 34 -0.647 0.550 0.590 C94
0 2 1 1 5 0.321 -0.411 0.144 C94
0 3 1 1 3 0.443 0.000 -1.140 C94
0 3 1 1 5 -0.256 0.058 0.000 C94
0 3 1 1 6 -0.679 -0.029 0.000 C94
0 5 1 1 5 0.284 -1.386 0.314 C94
0 5 1 1 6 -0.654 1.072 0.279 C94
0 5 1 1 8 -0.744 -1.235 0.337 C94
0 5 1 1 10 0.000 0.000 0.427 C94
0 5 1 1 11 0.000 0.516 0.291 C94
0 5 1 1 12 0.678 -0.602 0.398 C94
0 5 1 1 15 1.142 -0.644 0.367 C94
0 5 1 1 25 0.000 0.000 0.295 X94
0 5 1 1 34 0.692 -0.530 0.278 C94
0 5 1 1 37 0.000 0.000 0.389 C94
0 5 1 1 39 0.000 0.000 0.278 C94
0 5 1 1 41 0.000 0.000 -0.141 C94
0 5 1 1 56 0.000 0.000 0.324 C94
0 5 1 1 68 0.000 0.000 0.136 C94
0 6 1 1 6 0.408 1.397 0.961 C94
5 6 1 1 6 0.313 -1.035 1.631 C94
0 8 1 1 8 1.055 0.834 0.000 C94
0 11 1 1 11 -0.387 -0.543 1.405 C94
0 12 1 1 12 0.000 0.000 0.893 C94
0 15 1 1 15 -0.177 0.000 0.049 C94
0 0 1 2 0 0.000 0.000 0.000 C94 0:*-1-2-* Def
2 0 1 2 0 0.000 0.000 0.000 E94 2:*1-2-* Def
5 0 1 2 0 0.000 0.000 0.000 C94 5:*-1-2-* Def
0 0 1 2 2 0.000 0.000 -0.650 C94 0:*-1-2=2 Def
5 0 1 2 2 0.000 0.000 -0.650 C94 5:*-1-2=2 Def
0 1 1 2 1 0.419 0.296 0.282 C94
0 1 1 2 2 -0.494 0.274 -0.630 C94
0 1 1 2 5 0.075 0.000 0.358 C94
0 2 1 2 2 -0.293 0.115 -0.508 C94
0 2 1 2 5 0.301 0.104 0.507 C94
0 3 1 2 1 0.565 -0.554 0.234 C94
0 3 1 2 2 -0.577 -0.482 -0.427 C94
0 3 1 2 5 0.082 0.000 0.123 C94
0 5 1 2 1 0.000 -0.184 0.220 C94
0 5 1 2 2 0.501 -0.410 -0.535 C94
2 5 1 2 2 0.000 0.000 0.055 C94
2 5 1 2 3 0.000 0.000 -0.108 C94
0 5 1 2 5 -0.523 -0.228 0.208 C94
2 5 1 2 37 0.000 0.000 0.000 C94
0 6 1 2 1 -0.467 0.000 0.490 C94
0 6 1 2 2 0.425 0.168 -0.875 C94
0 6 1 2 5 0.000 0.136 0.396 C94
0 8 1 2 1 -0.504 0.371 0.557 C94
0 8 1 2 2 0.541 0.539 -1.009 C94
0 8 1 2 5 0.000 0.204 0.464 C94
0 0 1 3 0 0.000 0.400 0.300 C94 0:*-1-3-* Def
2 0 1 3 0 0.000 0.500 0.350 C94 2:*-1-3-* Def
5 0 1 3 0 0.000 0.000 0.000 E94 5:*1-3-* Def
0 0 1 3 1 0.000 0.000 0.550 C94 0:*-1-3-1 Def
0 0 1 3 5 0.000 0.200 0.700 C94 0:*-1-3-5 Def
0 0 1 3 7 0.000 0.400 0.400 C94 0:*-1-3-7 Def
0 1 1 3 1 0.103 0.177 0.545 C94
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0 5 37 37 43 0.000 7.000 0.000 X94
0 6 37 37 37 0.000 7.000 0.000 C94
0 15 37 37 37 0.000 7.000 0.000 C94
0 18 37 37 37 0.000 7.000 0.000 X94
0 37 37 37 37 0.000 7.000 0.000 C94
0 37 37 37 40 0.000 7.000 0.000 C94
0 37 37 37 43 0.000 7.000 0.000 X94
0 0 37 38 0 0.000 7.000 0.000 C94 0:*-37-38-* Def
0 0 37 39 0 0.000 3.600 0.000 E94 0:*-37-39-* Def
1 0 37 39 0 0.000 6.000 0.000 E94 1:*-37-39-* Def
0 0 37 40 0 0.000 4.000 0.000 C94 0:*-37-40-* Def
5 0 37 40 0 0.000 3.600 0.000 E94 5:*-37-40-* Def
0 37 37 40 1 0.000 4.336 0.370 C94
0 37 37 40 28 0.715 2.628 3.355 C94
0 0 37 41 0 0.000 1.800 0.000 E94 0:*-37-41-* Def
0 0 37 43 0 0.000 2.000 1.800 C94 0:*-37-43-* Def
5 0 37 43 0 0.000 3.600 0.000 E94 5:*-37-43-* Def
0 37 37 43 18 0.372 2.284 2.034 X94
0 37 37 43 28 0.000 1.694 1.508 X94
0 0 37 45 0 0.000 1.800 0.000 E94 0:*-37-45-* Def
0 0 37 46 0 0.000 1.800 0.000 E94 0:*-37-46-* Def
0 0 37 55 0 0.000 4.800 0.000 E94 0:*-37-55-* Def
0 0 37 56 0 0.000 4.800 0.000 E94 0:*-37-56-* Def
1 0 37 57 0 0.000 1.800 0.000 E94 1:*-37-57-* Def
0 0 37 58 0 0.000 6.000 0.000 E94 0:*-37-58-* Def
1 0 37 58 0 0.000 4.800 0.000 E94 1:*-37-58-* Def
0 0 37 62 0 0.000 3.600 0.000 E94 0:*-37-62-* Def
0 0 37 63 0 0.000 7.000 0.000 C94 0:*-37-63-* Def
1 0 37 63 0 0.000 1.800 0.000 E94 1:*-37-63-* Def
0 0 37 64 0 0.000 7.000 0.000 C94 0:*-37-64-* Def
1 0 37 64 0 0.000 1.800 0.000 E94 1:*-37-64-* Def
1 0 37 67 0 0.000 1.800 0.000 E94 1:*-37-67-* Def
0 0 37 69 0 0.000 7.000 0.000 C94 0:*-37-69-* Def
0 0 37 78 0 0.000 6.000 0.000 E94 0:*-37-78-* Def
0 0 37 81 0 0.000 6.000 0.000 E94 0:*-37-81-* Def
1 0 37 81 0 0.000 4.800 0.000 E94 1:*-37-81-* Def
0 0 38 38 0 0.000 7.000 0.000 C94 0:*-38-38-* Def
0 0 38 58 0 0.000 7.000 0.000 C94 0:*-38-58-* Def
0 0 38 63 0 0.000 7.000 0.000 C94 0:*-38-63-* Def
0 0 38 64 0 0.000 7.000 0.000 C94 0:*-38-64-* Def
0 0 38 69 0 0.000 6.000 0.000 E94 0:*-38-69-* Def
0 0 38 78 0 0.000 6.000 0.000 E94 0:*-38-78-* Def
0 0 39 40 0 0.000 0.000 0.000 E94 0:*-39-40-* Def
0 0 39 45 0 0.000 6.000 0.000 E94 0:*-39-45-* Def
0 0 39 63 0 0.000 4.000 0.000 C94 0:*-39-63-* Def
1 0 39 63 0 0.000 6.000 0.000 E94 1:*-39-63-* Def
5 0 39 63 0 0.000 3.600 0.000 E94 5:*-39-63-* Def
0 1 39 63 5 0.000 4.000 0.000 C94
0 1 39 63 64 0.000 4.000 0.000 C94
0 18 39 63 5 0.000 4.000 0.000 X94
0 18 39 63 64 0.000 4.000 0.000 X94
0 63 39 63 5 0.000 4.000 0.000 C94
0 63 39 63 64 0.000 4.000 0.000 C94
0 0 39 64 0 0.000 3.600 0.000 E94 0:*-39-64-* Def
1 0 39 64 0 0.000 6.000 0.000 E94 1:*-39-64-* Def
0 0 39 65 0 0.000 4.000 0.000 C94 0:*-39-65-* Def
0 0 39 78 0 0.000 3.600 0.000 E94 0:*-39-78-* Def
0 0 40 40 0 0.000 0.000 0.375 E94 0:*-40-40-* Def
0 0 40 45 0 0.000 3.600 0.000 E94 0:*-40-45-* Def
0 0 40 46 0 0.000 3.600 0.000 E94 0:*-40-46-* Def
0 0 40 54 0 0.000 3.600 0.000 E94 0:*-40-54-* Def
2 0 40 54 0 0.000 3.600 0.000 E94 2:*-40-54-* Def
0 0 40 63 0 0.000 3.600 0.000 E94 0:*-40-63-* Def
0 0 40 64 0 0.000 3.600 0.000 E94 0:*-40-64-* Def
0 0 40 78 0 0.000 3.600 0.000 E94 0:*-40-78-* Def
0 0 41 41 0 0.000 1.800 0.000 E94 0:*-41-41-* Def
0 0 41 55 0 0.000 4.800 0.000 E94 0:*-41-55-* Def
0 0 41 62 0 0.000 3.600 0.000 E94 0:*-41-62-* Def
0 0 41 80 0 0.000 1.800 0.000 E94 0:*-41-80-* Def
0 0 43 43 0 0.000 0.000 0.375 E94 0:*-43-43-* Def
0 0 43 45 0 0.000 3.600 0.000 E94 0:*-43-45-* Def
0 0 43 64 0 0.000 3.600 0.000 E94 0:*-43-64-* Def
0 0 44 57 0 0.000 7.000 0.000 C94 0:*-44-57-* Def
0 0 44 63 0 0.000 7.000 0.000 C94 0:*-44-63-* Def
0 0 44 65 0 0.000 7.000 0.000 C94 0:*-44-65-* Def
0 0 44 78 0 0.000 2.846 0.000 E94 0:*-44-78-* Def
0 0 44 80 0 0.000 2.846 0.000 E94 0:*-44-80-* Def
0 0 45 63 0 0.000 1.800 0.000 E94 0:*-45-63-* Def
0 0 45 64 0 0.000 1.800 0.000 E94 0:*-45-64-* Def
0 0 45 78 0 0.000 1.800 0.000 E94 0:*-45-78-* Def
0 0 55 57 0 0.000 10.000 0.000 C94 0:*-55-57-* Def
2 0 55 57 0 0.000 4.800 0.000 E94 2:*-55-57-* Def
5 0 55 57 0 0.000 4.800 0.000 E94 5:*-55-57-* Def
0 1 55 57 5 0.423 12.064 0.090 C94
0 1 55 57 55 -0.428 12.044 0.000 C94
0 36 55 57 5 -0.268 8.077 -0.806 C94
0 36 55 57 55 0.273 8.025 0.692 C94
0 0 55 62 0 0.000 3.600 0.000 E94 0:*-55-62-* Def
0 0 55 64 0 0.000 4.800 0.000 E94 0:*-55-64-* Def
0 0 55 80 0 0.000 4.800 0.000 E94 0:*-55-80-* Def
0 0 56 57 0 0.000 6.000 0.000 C94 0:*-56-57-* Def
0 1 56 57 56 0.000 6.886 -0.161 C94
0 36 56 57 56 0.000 4.688 0.107 C94
0 0 56 63 0 0.000 4.800 0.000 E94 0:*-56-63-* Def
0 0 56 80 0 0.000 4.800 0.000 E94 0:*-56-80-* Def
1 0 57 63 0 0.000 1.800 0.000 E94 1:*-57-63-* Def
1 0 57 64 0 0.000 1.800 0.000 E94 1:*-57-64-* Def
0 0 58 63 0 0.000 6.000 0.000 E94 0:*-58-63-* Def
0 0 58 64 0 0.000 6.000 0.000 E94 0:*-58-64-* Def
0 0 59 63 0 0.000 7.000 0.000 C94 0:*-59-63-* Def
0 0 59 65 0 0.000 7.000 0.000 C94 0:*-59-65-* Def
0 0 59 78 0 0.000 3.600 0.000 E94 0:*-59-78-* Def
0 0 59 80 0 0.000 3.600 0.000 E94 0:*-59-80-* Def
0 0 59 82 0 0.000 3.600 0.000 E94 0:*-59-82-* Def
0 0 62 63 0 0.000 3.600 0.000 E94 0:*-62-63-* Def
0 0 62 64 0 0.000 3.600 0.000 E94 0:*-62-64-* Def
1 0 63 63 0 0.000 1.800 0.000 E94 1:*-63-63-* Def
0 0 63 64 0 0.000 7.000 0.000 C94 0:*-63-64-* Def
0 5 63 64 5 0.000 7.000 0.000 C94
0 5 63 64 64 0.000 7.000 0.000 C94
0 39 63 64 5 0.000 7.000 0.000 C94
0 39 63 64 64 0.000 7.000 0.000 C94
0 0 63 66 0 0.000 7.000 0.000 C94 0:*-63-66-* Def
0 0 63 78 0 0.000 6.000 0.000 E94 0:*-63-78-* Def
0 0 63 81 0 0.000 6.000 0.000 E94 0:*-63-81-* Def
0 0 64 64 0 0.000 7.000 0.000 C94 0:*-64-64-* Def
1 0 64 64 0 0.000 1.800 0.000 E94 1:*-64-64-* Def
0 5 64 64 5 0.000 7.000 0.000 C94
0 5 64 64 63 0.000 7.000 0.000 C94
0 63 64 64 63 0.000 7.000 0.000 C94
0 0 64 65 0 0.000 7.000 0.000 C94 0:*-64-65-* Def
0 0 64 66 0 0.000 7.000 0.000 C94 0:*-64-66-* Def
0 0 64 78 0 0.000 6.000 0.000 E94 0:*-64-78-* Def
0 0 64 81 0 0.000 6.000 0.000 E94 0:*-64-81-* Def
5 0 64 81 0 0.000 6.000 0.000 E94 5:*-64-81-* Def
0 0 64 82 0 0.000 6.000 0.000 E94 0:*-64-82-* Def
0 0 65 66 0 0.000 7.000 0.000 C94 0:*-65-66-* Def
0 0 65 78 0 0.000 6.000 0.000 E94 0:*-65-78-* Def
0 0 65 81 0 0.000 6.000 0.000 E94 0:*-65-81-* Def
0 0 65 82 0 0.000 6.000 0.000 E94 0:*-65-82-* Def
0 0 66 66 0 0.000 7.000 0.000 C94 0:*-66-66-* Def
0 0 66 78 0 0.000 6.000 0.000 E94 0:*-66-78-* Def
0 0 66 81 0 0.000 6.000 0.000 E94 0:*-66-81-* Def
0 0 67 67 0 0.000 12.000 0.000 E94 0:*-67-67-* Def
5 0 67 67 0 0.000 12.000 0.000 E94 5:*-67-67-* Def
0 0 76 76 0 0.000 3.600 0.000 E94 0:*-76-76-* Def
0 0 76 78 0 0.000 3.600 0.000 E94 0:*-76-78-* Def
0 0 78 78 0 0.000 7.000 0.000 C94 0:*-78-78-* Def
0 0 78 79 0 0.000 6.000 0.000 E94 0:*-78-79-* Def
0 0 78 81 0 0.000 4.000 0.000 C94 0:*-78-81-* Def
0 0 79 79 0 0.000 6.000 0.000 E94 0:*-79-79-* Def
0 0 79 81 0 0.000 6.000 0.000 E94 0:*-79-81-* Def
0 0 80 81 0 0.000 4.000 0.000 C94 0:*-80-81-* Def
$
13. MMFFVDW.PAR: This file supplies parameters for van der Waals interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* E94 - From empirical rule (JACS 1992, 114, 7827)
* C94 - Adjusted in fit to HF/6-31G* dimer energies and geometries
* X94 - Chosen in the extension of the paratererization for MMFF94
* by analogy to other, similar atom types or, for ions, by
* fitting to atomic radii (and sometimes to association energies
* for hydrates)
*
* power B Beta DARAD DAEPS
*<added by Bob Hanson 0.25 0.2 12. 0.8 0.5
*
* type alpha-i N-i A-i G-i DA Symb Origin
*------------------------------------------------------------
1 1.050 2.490 3.890 1.282 - CR E94
2 1.350 2.490 3.890 1.282 - C=C E94
3 1.100 2.490 3.890 1.282 - C=O E94
4 1.300 2.490 3.890 1.282 - CSP E94
5 0.250 0.800 4.200 1.209 - HC C94
6 0.70 3.150 3.890 1.282 A OR C94
7 0.65 3.150 3.890 1.282 A O=C C94
8 1.15 2.820 3.890 1.282 A NR C94
9 0.90 2.820 3.890 1.282 A N=C C94
10 1.000 2.820 3.890 1.282 A NC=O E94
11 0.35 3.480 3.890 1.282 A F C94
12 2.300 5.100 3.320 1.345 A CL E94
13 3.400 6.000 3.190 1.359 A BR E94
14 5.500 6.950 3.080 1.404 A I E94
15 3.00 4.800 3.320 1.345 A S C94
16 3.900 4.800 3.320 1.345 A S=C E94
17 2.700 4.800 3.320 1.345 - SO E94
18 2.100 4.800 3.320 1.345 - SO2 E94
19 4.500 4.200 3.320 1.345 - SI E94
20 1.050 2.490 3.890 1.282 - CR3R E94
21 0.150 0.800 4.200 1.209 D HOR C94
22 1.100 2.490 3.890 1.282 - CR3R E94
23 0.150 0.800 4.200 1.209 D HNR C94
24 0.150 0.800 4.200 1.209 D HOCO C94
25 1.600 4.500 3.320 1.345 - PO4 E94
26 3.600 4.500 3.320 1.345 A P E94
27 0.150 0.800 4.200 1.209 D HN=C C94
28 0.150 0.800 4.200 1.209 D HNCO C94
29 0.150 0.800 4.200 1.209 D HOCC C94
30 1.350 2.490 3.890 1.282 - CE4R E94
31 0.150 0.800 4.200 1.209 D HOH C94
32 0.75 3.150 3.890 1.282 A O2CM C94
33 0.150 0.800 4.200 1.209 D HOS C94
34 1.00 2.820 3.890 1.282 - NR+ C94
35 1.50 3.150 3.890 1.282 A OM X94
36 0.150 0.800 4.200 1.209 D HNR+ C94
37 1.350 2.490 3.890 1.282 - CB E94
38 0.85 2.820 3.890 1.282 A NPYD C94
39 1.10 2.820 3.890 1.282 - NPYL C94
40 1.00 2.820 3.890 1.282 A NC=C E94
41 1.100 2.490 3.890 1.282 - CO2M C94
42 1.000 2.820 3.890 1.282 A NSP E94
43 1.000 2.820 3.890 1.282 A NSO2 E94
44 3.00 4.800 3.320 1.345 A STHI C94
45 1.150 2.820 3.890 1.282 - NO2 E94
46 1.300 2.820 3.890 1.282 - N=O E94
47 1.000 2.820 3.890 1.282 A NAZT X94
48 1.200 2.820 3.890 1.282 A NSO X94
49 1.00 3.150 3.890 1.282 - O+ X94
50 0.150 0.800 4.200 1.209 D HO+ C94
51 0.400 3.150 3.890 1.282 - O=+ E94
52 0.150 0.800 4.200 1.209 D HO=+ C94
53 1.000 2.820 3.890 1.282 - =N= X94
54 1.30 2.820 3.890 1.282 - N+=C C94
55 0.80 2.820 3.890 1.282 - NCN+ E94
56 0.80 2.820 3.890 1.282 - NGD+ E94
57 1.000 2.490 3.890 1.282 - CNN+ E94
58 0.80 2.820 3.890 1.282 - NPD+ E94
59 0.65 3.150 3.890 1.282 A OFUR C94
60 1.800 2.490 3.890 1.282 A C%- E94
61 0.800 2.820 3.890 1.282 A NR% E94
62 1.300 2.820 3.890 1.282 A NM X94
63 1.350 2.490 3.890 1.282 - C5A E94
64 1.350 2.490 3.890 1.282 - C5B E94
65 1.000 2.820 3.890 1.282 A N5A E94
66 0.75 2.820 3.890 1.282 A N5B C94
67 0.950 2.82 3.890 1.282 A N2OX X94
68 0.90 2.82 3.890 1.282 A N3OX C94
69 0.950 2.82 3.890 1.282 A NPOX C94
70 0.87 3.150 3.890 1.282 A OH2 C94
71 0.150 0.800 4.200 1.209 D HS C94
72 4.000 4.800 3.320 1.345 A SM X94
73 3.000 4.800 3.320 1.345 - SMO2 X94
74 3.000 4.800 3.320 1.345 - =S=O X94
75 4.000 4.500 3.320 1.345 A -P=C X94
76 1.200 2.820 3.890 1.282 A N5M X94
77 1.500 5.100 3.320 1.345 A CLO4 X94
78 1.350 2.490 3.890 1.282 - C5 X94
79 1.000 2.820 3.890 1.282 A N5 X94
80 1.000 2.490 3.890 1.282 - CIM+ C94
81 0.80 2.820 3.890 1.282 - NIM+ C94
82 0.950 2.82 3.890 1.282 A N5OX X94
87 0.45 6. 4. 1.4 - FE+2 X94
88 0.55 6. 4. 1.4 - FE+3 X94
89 1.4 3.48 3.890 1.282 A F- X94
90 4.5 5.100 3.320 1.345 A CL- X94
91 6.0 6.000 3.190 1.359 A BR- X94
92 0.15 2. 4. 1.3 - LI+ X94
93 0.4 3.5 4. 1.3 - NA+ X94
94 1.0 5. 4. 1.3 - K+ X94
95 0.43 6. 4. 1.4 - ZN+2 X94
96 0.9 5. 4. 1.4 - CA+2 X94
97 0.35 6. 4. 1.4 - CU+1 X94
98 0.40 6. 4. 1.4 - CU+2 X94
99 0.35 3.5 4. 1.3 - MG+2 X94
$
END.PAR