135299228 -OEChem-03242320303D 80 83 0 1 0 0 0 0 0999 V2000 -6.9178 -0.5161 2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -0.0440 -0.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6629 0.9784 0.2617 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1394 1.0114 -0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7609 -0.4038 0.0377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5619 0.2353 0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4001 -1.4376 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -0.4315 -0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1547 2.2631 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -1.5270 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 1.7782 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 2.0394 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.3549 -0.6600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1688 0.2042 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 0.7976 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 -1.7183 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 1.8765 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 -0.4413 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 0.7634 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -0.0408 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 -1.7625 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1113 -0.5271 0.6689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5990 -1.8752 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 -0.2570 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -0.0353 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9589 -1.0661 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 1.4354 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 -0.8839 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 -2.5260 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 2.4655 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 0.6815 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 1.3144 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -0.6003 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -0.1518 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.6744 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -2.2337 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 2.9369 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 2.8113 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -1.5156 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -2.5057 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 2.2300 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 2.0889 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 3.0485 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 1.9775 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 0.0684 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 1.1535 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -0.5855 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 0.2327 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -1.8135 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 -2.6094 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 2.7101 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -1.3724 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 0.3900 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 -0.3569 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9600 1.6205 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8670 0.8655 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 1.0064 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -0.6357 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -1.8538 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8189 -2.6617 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1922 -0.5676 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -2.3308 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -2.1438 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -2.3627 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 0.4004 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -1.2633 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 -0.2069 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 0.2624 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 -0.8777 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 1.6555 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8461 1.5839 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1354 -0.9320 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 0.0712 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 -1.6667 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 -2.7468 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -3.2077 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4278 -2.7630 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 2.2296 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 3.4580 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 2.5296 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 135299228 > 1 > 1 104 26 90 84 96 110 41 92 52 32 103 111 19 24 107 77 68 65 45 36 38 18 40 51 88 99 72 63 86 49 101 11 105 108 25 33 29 61 112 27 13 95 78 54 42 59 85 74 50 12 97 58 31 69 73 16 53 106 89 48 30 17 8 83 28 37 79 94 22 91 3 21 35 55 10 14 57 66 62 81 113 76 87 71 70 60 46 67 44 64 56 82 98 15 47 102 80 9 2 23 34 4 100 39 43 6 109 93 20 5 75 7 > 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 51 0.15 68 0.4 8 0.14 > 8 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings > 30 > 7 > 2 > 0 > 0 > 0 > 1 > 1 > 0810809C00000001 > 90.7437 > 50.853 > 10 15 18060135457952144650 10299344 5 18335139795864280722 10906281 52 18271821141544731830 10939801 23 18270962457697885700 11135926 11 18337100186078637223 11181472 205 12390974305520553610 11315181 36 18409732876817286609 11578080 2 12821920140285806177 11719270 70 18272933813169009382 11991303 11 13551487972477172600 12166972 35 17821732757715948364 12236239 1 18259704497605116372 12516196 113 18272654545356770796 12838862 33 18201427040239075485 13533116 47 18041276579226822578 13685833 64 18410014350928606618 13782708 43 17531523188278931178 14251764 18 18413108385244429709 14849402 71 18269559505950847456 15183329 4 18272375269688210908 15461852 350 10881691217428642721 15716309 27 18411136939405121002 18608769 82 18341896333392918891 21130935 74 18411136914232066098 21267235 1 18342184370535968701 21792934 111 18341602699348021224 22149856 69 17631467699726175898 23522609 53 18195275323599661064 23559900 14 18341606083444763737 23569943 247 17242723187921494906 23576562 1 9654988079534134098 3178227 256 18411429422715502995 335352 9 18343020008986575013 3383291 50 18407761447462327699 34797466 226 17203337740964464788 350125 39 18271810146149314089 4073 2 18114748265113177490 4093350 32 15697729116555762910 5104073 3 18058736771202323762 5758199 1 14908180845725023390 9831232 110 18197222447840578174 9953998 17 17203604891518114379 999808 66 18041007254237839027 > 611.52 23.05 2.33 1.3 20.01 0.36 -0.12 -4.85 8.26 1.41 0.19 -0.08 -0.2 -1.33 > 1259.092 > 351.4 > 2 5 10 $$$$