9833332 -OEChem-05092401153D 66 68 0 1 0 0 0 0 0999 V2000 3.0625 0.3664 3.0478 I 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 2.6346 -2.6160 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -2.3938 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 1.7040 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 0.9140 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 1.6138 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 -0.2218 -1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 0.1334 -0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 1.1640 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -0.7118 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -1.0464 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -1.9338 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 0.7217 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 -0.8755 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 0.6725 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -2.9370 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -0.2570 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 0.6248 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 1.3490 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0244 0.9111 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -2.3024 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8588 2.7136 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2326 1.3903 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3888 -1.9931 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3383 0.1268 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -4.2975 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 1.4436 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.5956 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 1.4928 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 -3.6636 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4411 0.3108 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 0.8620 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7591 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -4.6415 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7637 3.7711 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 2.0589 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 1.5066 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2829 -0.0129 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4609 1.4694 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 -0.4694 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -1.3534 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -0.2250 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 0.4115 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 0.6608 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 -0.8354 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9078 1.4666 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -1.5693 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 2.6332 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6515 3.0459 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1554 1.8879 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5324 0.6842 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6105 2.1714 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 -2.8378 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4409 -1.6928 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1216 -2.3640 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -5.0499 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 0.1467 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 1.7315 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -3.9620 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8656 0.1544 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2441 0.6151 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0575 -0.6593 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -5.6897 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 3.8870 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1871 4.7385 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 3.5131 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 18 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 21 2 0 0 0 0 13 23 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 26 2 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 19 46 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 47 1 0 0 0 0 22 35 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 34 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 9833332 > 1.4 > 1 49 8 32 16 43 27 42 40 30 54 10 37 31 44 19 34 36 3 9 29 48 47 33 24 14 23 20 38 57 55 12 17 13 45 39 25 22 50 28 53 2 11 26 15 41 4 52 5 21 46 56 35 51 7 18 6 > 35 1 -0.08 10 -0.09 11 -0.04 13 0.27 14 0.27 15 0.28 16 0.14 17 0.24 18 0.57 19 0.28 2 -0.08 20 0.09 21 -0.15 25 0.66 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.28 30 -0.15 32 0.08 33 0.08 34 -0.15 4 -0.36 47 0.15 5 -0.43 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 63 0.15 7 -0.57 8 -0.81 9 0.27 > 13 > 11 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 3 10 11 12 16 rings 6 12 16 21 26 30 34 rings 6 20 27 28 29 32 33 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00960B7400000001 > 80.9722 > 55.924 > 10674148 151 18113334237130305616 11135926 11 16081634678499479832 11331351 85 18040433326470017380 11524674 6 17632297904231061854 117089 54 17684660114296489146 11796584 16 18200319943814956414 12107183 9 18334016128976682276 12144603 126 18040723602177205844 12202916 173 17561366175423583892 12643181 29 18341330089447429970 14017579 104 18201423823119083576 14117953 113 18408325484036557133 14394314 77 18261671567321240508 15064986 96 18336837420095538459 15230672 131 18410290303358830674 15320295 40 16056876914641181842 15439362 3 18267869381233635619 18603816 31 17846205705054924726 19309040 13 16446473608704637454 20554085 129 18060125545178208115 21133665 82 18411421709244720766 21781055 127 18270972254154700737 23559900 14 18128249181017273032 23569917 315 18339082696197214471 249057 3 18334013930080280484 335352 9 18410574011069136669 3388396 114 18057309601959962105 3633792 109 18201724998535201993 4017518 198 18273217508005879318 5265222 85 18340768255452211224 59521270 166 18335139769989372012 6371380 46 18202560691997326992 6691757 9 18059587909466915939 > 709.83 24.23 4.53 1.71 14.11 4.83 -0.56 -14.24 -0.78 -4.81 1.87 2.1 -0.77 -1.24 > 1453.027 > 420.2 > 2 5 10 $$$$