11157666 -OEChem-05072412003D 72 75 0 1 0 0 0 0 0999 V2000 -5.5540 0.4278 2.4818 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 -1.7197 2.6942 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 -0.9098 1.3401 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 1.0761 -3.4623 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 1.1606 -3.1875 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 2.4841 -2.0442 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 4.2366 0.8998 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -1.9304 -1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -2.3666 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 0.7158 0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -1.3248 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -1.1407 0.5841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 -0.1343 0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9730 -0.5552 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9236 0.6457 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4559 -0.2758 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7049 0.9518 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 0.1999 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -2.7664 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 1.1155 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 0.6239 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -0.7491 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -2.1356 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -1.7139 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.5197 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -3.8575 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -1.5814 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.5627 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 -0.7661 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -1.7048 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -1.0301 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 0.1907 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -0.7479 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.0553 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 0.1999 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 1.9732 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 -0.7374 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 1.2044 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 2.9584 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 1.6391 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 2.8765 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 3.3691 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -0.9957 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.0190 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6903 1.5540 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 0.0025 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0677 -1.1219 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 -0.1018 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 1.8470 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7684 1.1157 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 1.6739 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -2.1658 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 2.1842 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -4.3625 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -3.9282 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -2.8882 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.5228 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 -3.5318 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -4.4851 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -2.6626 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 -0.7536 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5075 -2.4336 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -0.3045 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.6297 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -1.9138 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 0.9465 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 1.6152 2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 3.3550 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 1.9216 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 0.5594 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 2.1216 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 3.1989 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 42 1 0 0 0 0 8 14 1 0 0 0 0 8 52 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 51 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 36 67 1 0 0 0 0 39 42 2 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 M END > 11157666 > 1.2 > 1 75 23 59 77 43 11 14 60 73 25 45 56 44 42 53 46 65 39 47 66 72 41 17 80 31 81 67 57 74 10 79 7 48 68 37 19 82 61 15 62 49 40 33 5 64 58 71 18 28 70 34 50 51 52 22 78 35 55 13 63 26 76 12 36 32 54 29 38 69 8 27 20 24 30 6 9 3 21 2 4 16 > 45 1 -0.34 10 -0.87 11 -0.48 12 -0.62 13 0.37 14 0.28 18 0.41 19 0.2 2 -0.34 20 -0.15 22 0.12 23 0.57 24 -0.14 27 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.3 32 -0.14 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 0.19 5 -0.34 51 0.4 52 0.4 53 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 7 -0.19 72 0.15 8 -0.68 9 -0.57 > 10 > 10 1 10 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 12 18 cation 3 19 25 26 hydrophobe 5 13 14 15 16 17 rings 6 12 18 20 21 22 27 rings 6 24 29 30 32 33 35 rings 6 28 34 36 39 41 42 rings > 42 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 00AA40A200000001 > 150.315 > 50.746 > 10076449 9 18409736196504961016 10165383 225 18408037412707438767 10190206 1 18412261710632519660 10290309 65 18261950747952881474 11135926 11 18273211989695466382 11513181 2 17773026462774479255 11756154 5 18335144240696789235 12107698 1 16805325522108356861 12156800 1 16762598311585865037 12788726 201 18201423737002796344 13726171 33 17896031040777673829 13911987 19 18339626868257374415 14114207 22 15122967092527172541 14856354 85 18271530887354350351 14930077 153 17749676276929066716 14931854 50 18197753558483801741 14955137 171 18266750249525358451 15183329 4 18202278105088602238 15274700 242 18263640671833746034 15276724 80 18272656714837689574 15328829 1 18040438802737103748 15849732 13 18271253797528959219 16087824 20 18341056225116228497 18603816 31 16272204181167248542 19311894 1 18128811022352355390 19958102 18 18340483362525577950 21792961 116 18259979354095577522 23559900 14 18200301247764515944 2818148 4 17609221500163289839 469060 322 17168436964748211013 5265222 85 18114741642120346934 70634741 139 18408320012886836724 7226269 152 18411694405191811482 9896288 288 17700991954412958465 > 786.74 17.73 3.91 2.42 38.07 0.61 -1.1 -1.97 -0.15 -3.44 0.09 -4.36 0.7 1.74 > 1708.467 > 434.6 > 2 5 10 $$$$