4812 -OEChem-05042405443D 79 80 0 1 0 0 0 0 0999 V2000 2.8949 2.0585 2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 0.1996 -2.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -3.6006 -0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9640 -2.3120 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7254 0.8415 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5809 -1.4195 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.1430 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -3.2897 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.5390 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -2.4615 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -2.2286 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -4.4835 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 2.1251 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6436 1.8612 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -3.4903 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 2.8385 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -3.0993 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -4.2705 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 3.4009 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 3.0217 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 4.3436 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 3.4365 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 2.2643 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 1.7825 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.6413 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 0.5013 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 0.0136 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 0.6294 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.3072 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -0.0950 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -1.0722 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -1.1760 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 -1.6640 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -4.1724 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -2.5961 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 -1.7468 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 0.2752 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 -1.9529 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -1.1422 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 -0.4487 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 0.3489 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -2.7953 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -4.2544 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 0.8101 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 2.3279 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -1.4724 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -2.9340 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.6895 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -1.5512 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -4.6574 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -5.4590 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 -4.0397 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 2.8210 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 1.3292 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 2.5543 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 1.3588 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 2.4482 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -4.1511 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 3.6643 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 2.1410 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -2.5619 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -3.9870 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -2.4564 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 -5.1189 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -4.6743 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -3.6357 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 2.3374 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 4.9811 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 5.0220 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 3.7886 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 4.0145 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 4.1478 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 3.0613 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 1.4918 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 2.7541 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 0.2665 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -1.4726 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 -1.6378 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -2.5065 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 16 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 58 1 0 0 0 0 16 19 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 20 2 3 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 23 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 32 33 2 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > 4812 > 1.8 > 3 25 4 34 71 43 7 102 28 87 2 48 88 8 64 21 37 93 98 51 77 1 45 90 13 67 31 50 86 76 70 81 78 53 96 58 63 47 9 22 65 29 16 99 94 41 52 68 101 15 74 39 75 5 14 69 60 56 79 73 91 61 32 23 57 95 92 103 82 40 10 100 42 72 66 97 11 18 6 49 35 26 36 33 17 83 62 80 44 20 89 46 54 55 27 30 19 12 85 59 84 38 24 > 23 1 -0.57 16 0.14 19 -0.28 2 -0.57 20 -0.29 21 0.14 22 0.28 23 -0.12 24 -0.12 25 0.47 26 0.09 27 0.09 28 0.47 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 67 0.15 76 0.15 77 0.15 78 0.15 79 0.15 > 14 > 8 1 1 acceptor 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 3 15 17 18 hydrophobe 6 23 24 25 26 27 28 rings 6 26 27 30 31 32 33 rings > 33 > 0 > 2 > 0 > 1 > 0 > 1 > 5 > 000012CC00000003 > 56.4753 > 40.618 > 10439779 11 18340200791435511883 11828532 37 18200588233136807127 12925494 130 18410568497112220451 13165053 371 16316699565265650083 144659 178 18337672017913208180 15001296 14 18335411413548324977 15274700 256 18412259520858731370 15274700 259 17534600657650096101 15297060 5 17988363676639676515 15320291 9 18124594442831236195 15320467 1 18339921503003037883 15351339 4 18265040509165881843 16114785 44 16622332900382721152 17627616 140 18193274083914475075 20028762 73 18271243824735742654 20764821 26 18338248170696161889 23572383 38 18060133297541838421 325973 47 18194963173976435499 338550 245 18335142007387374693 42767 46 18408882915473759507 437795 70 18128840572112233894 4394409 98 18263355903155403509 460360 51 18192721257019278187 463206 1 18411141329294571969 636783 261 14998509991614583242 > 667.39 12.83 6.72 1.86 8.63 2.83 -0.73 2.17 0.23 4.76 0.83 -1.95 -0.63 -1.66 > 1345.918 > 390.8 > 2 5 10 $$$$