60193608 -OEChem-03282407493D 67 71 0 1 0 0 0 0 0999 V2000 3.8929 3.9243 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -2.7465 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 2.6321 -0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -5.4453 -0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 2.9794 0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 0.4997 0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 -2.9105 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 0.8249 -1.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 0.5545 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.8825 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.2907 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.0375 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -0.9418 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 2.3821 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 2.7771 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -1.5851 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -0.9807 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4422 4.3055 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 4.5962 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.4599 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -1.9275 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 3.7213 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -3.1482 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -1.4718 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 1.4063 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -1.9136 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -4.3453 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -3.1025 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -4.3010 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 1.6155 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 1.9158 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -6.6410 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0850 0.6554 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 0.4133 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.4639 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 1.1779 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.8214 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 2.1282 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 0.6918 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 2.9050 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.5417 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 3.1955 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 3.3339 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -1.2869 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 5.0296 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 4.3440 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 5.4790 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 3.5786 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 2.4519 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -3.6097 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -0.8027 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -1.5448 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -0.9924 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -5.2419 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -3.0790 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -0.1754 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -3.0376 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 1.0481 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 2.5526 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 2.5121 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1010 2.5205 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -6.9015 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -6.5845 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -7.4520 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3915 0.0236 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4367 0.0671 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9819 0.9206 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 21 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 17 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 60193608 > 1 > 1 16 22 11 13 23 3 18 12 9 10 19 27 8 24 6 2 15 26 7 17 20 14 21 25 5 4 > 39 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 18 -0.1 19 -0.2 2 -0.68 20 -0.2 22 0.63 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.18 > 10.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 21 23 rings 6 21 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B4800000001 > 76.8147 > 66.147 > 10411042 1 17836923404528721463 10930396 42 17830703523575923546 11045515 52 17690559680523947680 11578080 2 18335994155111965949 11763715 3 17619085935993007518 12788726 201 17396125211550132744 13540713 4 18113910364438678859 13757389 114 17399811882411397589 140371 6 18267586814454062864 14114211 68 18410859893263204053 14117953 113 18410290286537151092 14790565 3 18052840296701107200 14866123 147 17116932855523613946 14955137 171 17834135056020425641 15198563 99 17402330373940224516 15230672 131 18192156113287680172 15297060 5 18267588085955410025 15439362 3 18336542716588173837 15775530 1 18335148591952249547 16087824 20 16755500813568773369 16988056 13 17976518547305149829 19958102 18 17908429404738692260 20775438 99 18194655212743740223 21033648 29 17982162624116822433 21641784 216 17619646687155353326 23523766 6 18124030122862343351 23559900 14 18338789002037351347 24771750 20 18335709368272235572 3388396 114 17834428656328058670 46194498 28 18188480277747499917 508706 21 17478343384388059268 5265222 85 17760098706367866108 > 635.72 10.44 9.1 1.44 18.58 8.43 0.2 -8.6 -4.4 -17.51 -2.88 -0.17 -1.09 1.58 > 1358.471 > 351.6 > 2 5 10 $$$$