119031 -OEChem-04182412273D 52 51 0 1 0 0 0 0 0999 V2000 -1.3721 -2.2067 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 0.8358 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.2509 -1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -1.1851 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 -1.3925 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -0.4225 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 1.2220 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5163 -1.2921 0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -1.8658 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -0.5415 0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4309 0.2260 -0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2500 1.4922 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 2.7176 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 0.2694 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -2.0083 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 -1.9411 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -3.0691 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -1.0722 0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9749 0.7270 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 3.0953 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 3.9265 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -1.1919 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 2.4264 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -0.5267 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 0.1802 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 1.7614 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 1.2914 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 2.4523 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -0.7967 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -1.9310 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -2.9781 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -1.2347 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.1284 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -1.9117 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -2.8794 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -3.0342 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -4.0170 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -3.0990 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -1.0833 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 3.2399 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 4.0371 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 2.3512 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 4.2531 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 4.7694 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 3.6799 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 0.7146 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -2.1728 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 3.1795 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 2.8009 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 2.1832 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -1.4209 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -0.4595 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 47 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 52 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 119031 > 1 > 1 68 93 30 49 70 81 78 35 71 69 99 22 13 62 75 19 95 42 51 64 29 39 87 38 83 85 79 88 37 98 82 41 34 11 50 59 54 76 27 84 91 89 55 77 74 60 47 53 52 57 63 36 86 23 72 14 44 16 15 2 25 31 80 58 66 56 97 94 92 10 61 73 90 3 28 43 45 18 48 20 65 7 46 24 32 96 26 5 67 17 6 33 12 40 21 8 4 9 > 20 1 -0.68 10 0.36 11 0.06 14 0.57 18 0.34 19 0.57 2 -0.57 22 0.57 23 0.3 29 0.37 3 -0.57 4 -0.57 46 0.37 47 0.4 5 -0.44 51 0.37 52 0.4 6 -0.73 7 -0.73 8 -0.39 > 11 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 donor 3 13 20 21 hydrophobe 4 9 15 16 17 hydrophobe > 23 > 3 > 0 > 0 > 0 > 0 > 1 > 12 > 0001D0F700000001 > 50.1857 > 50.752 > 10090160 65 18263636441264383406 10906281 52 18117011076416160761 11405975 8 18267302036663585568 11578080 2 17916567778810936809 12422481 6 18055099596208134369 12553582 1 18339078319197167551 12788726 201 18333448759359527737 13140716 1 18266459802140407113 13911987 19 17900549183084817668 14178342 30 18118670038020914338 14223421 5 18412263917834188012 14251751 93 18118969083734803691 15664445 248 18196108834822215364 17492 89 18337106761583818386 1813 80 18340783623504371455 20286276 3 18338803286507974402 20645477 70 18343867718564888086 21524375 3 17394176430195423857 22393880 68 18340496552248480516 23227448 37 18195525887690577917 23557571 272 18409729560416939824 23558518 356 18187370887108899657 23559900 14 17983848991938864058 312423 11 18334869281132549422 34934 24 18269834388030991111 350125 39 18411423869338522258 5104073 3 18410575054608975208 58051976 100 18266742372439065343 58051976 378 18338516456081436158 59755656 215 18408889568488786142 621550 34 18271240629243502000 6913067 236 18127106770923497168 7164475 11 18336266760400955317 7399639 24 18341039822287750496 74978 22 18123754153985986040 7832392 63 18118403943205961308 81228 2 18187090541898907577 9709674 26 18126843802908091510 > 429.04 9.31 4.14 1.08 2.24 2.57 0.19 -2.68 -0.21 0.93 0.35 -0.32 -0.12 0.82 > 835.081 > 258.8 > 2 5 10 $$$$