67950769 -OEChem-04252401113D 97102 0 1 0 0 0 0 0999 V2000 -2.9916 -0.6502 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 0.1883 -0.3797 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5858 -0.4601 -1.5767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1224 -0.2139 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 0.8527 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -1.0778 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -1.1589 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 -1.4500 -2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 1.8674 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 1.2670 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -0.6275 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 0.3342 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 0.3339 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.5647 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 -1.5199 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 1.5953 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -2.0406 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 -1.6902 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 1.8096 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 0.9344 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 0.3035 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 1.6333 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2203 1.7192 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 3.2781 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -0.2646 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.2554 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -0.5984 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.5255 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 2.5204 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -2.1329 2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8005 -2.0539 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 -2.1384 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -1.9216 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 2.3978 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 2.8556 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4137 3.8151 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8989 1.0480 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -2.8066 -2.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -3.5763 2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -1.3258 3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 2.5256 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 1.8559 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 -4.1371 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -2.1251 -3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3586 0.6672 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 1.2553 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -1.0393 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -1.6949 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 -2.3926 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 1.8701 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 -0.2136 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 0.1739 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 0.6531 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2473 -1.4550 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -2.5814 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -2.6596 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -1.7042 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.9034 -2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 2.7043 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 2.4701 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.6491 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -1.2635 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3810 0.9011 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 3.7816 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.2923 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 0.0035 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.7797 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -0.3989 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 1.1420 3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 0.2454 3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 3.1983 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 3.0899 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 2.2796 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -1.6994 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8092 -2.4034 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -2.5395 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -2.4762 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -1.7541 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 2.9165 2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7254 3.0555 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 4.8130 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 0.5422 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -3.0240 -2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -4.0608 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 -4.1617 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -3.6140 3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -1.6519 4.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -1.4460 4.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -0.2552 3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 3.1490 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8191 1.9686 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -4.6566 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -4.7978 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -3.9851 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -1.2570 -3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 -2.8131 -4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 -1.7927 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 12 2 3 0 0 0 5 9 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 18 2 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 2 0 0 0 0 15 31 1 0 0 0 0 15 54 1 0 0 0 0 16 20 1 0 0 0 0 16 34 2 0 0 0 0 17 30 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 32 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 37 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 3 0 0 0 21 26 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 35 2 0 0 0 0 23 63 1 0 0 0 0 24 36 2 0 0 0 0 24 64 1 0 0 0 0 25 62 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 30 74 1 0 0 0 0 31 32 2 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 33 38 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 41 1 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 37 42 1 0 0 0 0 37 82 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 42 2 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 M CHG 1 2 1 M END > 67950769 > 1.2 > 5 15 11 13 9 19 20 14 22 21 4 18 12 7 6 17 2 10 16 1 8 3 > 47 1 -0.57 10 0.2 11 0.37 12 -0.15 13 0.32 14 -0.14 15 -0.15 16 -0.14 18 -0.15 19 0.14 2 -0.04 20 0.3 21 -0.14 22 0.14 23 -0.29 24 -0.29 25 -0.14 26 -0.15 27 0.35 3 0.28 31 -0.15 32 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.04 41 -0.15 42 -0.15 53 0.15 54 0.15 57 0.15 6 -0.14 62 0.15 63 0.15 64 0.15 65 0.15 7 0.1 75 0.15 76 0.15 79 0.15 80 0.15 81 0.15 82 0.15 9 0.28 90 0.15 91 0.15 > 11.2 > 10 1 1 cation 3 10 28 29 hydrophobe 3 30 39 40 hydrophobe 3 38 43 44 hydrophobe 5 1 3 4 6 7 rings 5 14 19 21 22 26 rings 5 2 10 13 16 20 rings 5 9 23 24 35 36 rings 6 16 20 34 37 41 42 rings 6 6 7 15 18 31 32 rings > 44 > 0 > 1 > 0 > 2 > 0 > 1 > 1 > 040CD8B100000005 > 191.9947 > 50.925 > 10554248 39 16128380341623189476 10677351 27 16226057660468376147 10951579 204 18187660063173326364 11007060 377 17916572280284484487 12422481 6 16806707500892545553 13782708 43 18341619170537214622 13811026 1 18334008402124775295 14068700 675 17678455488728556751 14856354 85 17676202498834098629 15183329 4 16056879143386745164 15320294 125 16154809393563161754 15328829 1 16128658570574587060 15799311 1 16732698350776871153 21033648 29 18410572898530006509 21223535 225 18411127043906797953 21814621 53 18343305842542571055 23522609 53 15936703561889604597 249057 25 14779540176225504646 3383291 50 17895194475632166083 504579 68 14620793816741452173 6086070 43 14404602364399448069 6691757 9 17168132481837281600 > 895.54 22.83 4.11 3.34 8.58 0.3 -0.6 -6.11 3.95 0.2 -0.06 2.33 2.44 7.84 > 1943.276 > 495.4 > 2 5 10 $$$$