60187530 -OEChem-05112418553D 62 66 0 1 0 0 0 0 0999 V2000 -5.3948 -0.2677 1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -3.6687 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 5.5444 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -1.5445 -0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -1.4633 0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 2.1931 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -1.1161 -0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -1.0458 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 -1.6940 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -1.4000 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 0.4687 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -1.8028 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8381 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -0.0451 0.3262 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0345 1.6252 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -2.5878 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 2.6997 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 0.2231 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -2.4864 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 1.9031 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 2.9889 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -2.3208 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 4.0238 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -2.0888 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 3.2233 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 4.2667 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -2.9901 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -1.4015 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 -3.2970 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -2.7235 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 -1.7863 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 5.7322 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -2.7316 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.1444 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -0.6290 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -2.3313 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -2.8838 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 -1.5046 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 0.1417 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -2.6853 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -3.5645 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 1.2888 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -0.2692 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 1.1132 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 3.7324 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 2.3645 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 3.4815 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 4.8413 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 -1.6661 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 -1.3520 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 3.3578 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 -0.0942 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -3.7192 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -0.8473 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 -4.0640 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 -3.0110 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -3.7501 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -3.2327 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 -1.5423 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 6.8055 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 5.2336 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 5.4374 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 28 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60187530 > 1 > 2 28 9 32 5 8 23 31 25 12 26 24 11 29 27 34 30 38 36 7 13 19 4 37 33 1 21 6 18 20 3 17 35 14 15 16 22 10 > 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 0.16 3 -0.36 30 -0.15 31 0.16 32 0.28 4 -0.69 44 0.15 48 0.15 5 -0.66 51 0.15 52 0.4 53 0.15 54 0.15 58 0.15 59 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 > 7.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 30 31 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396638A00000002 > 102.1467 > 66.156 > 10050765 1 18266182928092165371 10319926 262 17834098764222553522 10411042 1 18410570695212452742 1100329 8 18337114453959727801 11059845 2 17108732170171179554 11488393 25 18049162473430566171 12788726 201 18117858607229958042 13009979 54 17988367065695926971 13540713 5 18057896925625142523 138480 1 18337958986432769212 13911987 19 17757817941099343909 14068700 675 18131058373202537583 14394314 77 18337672988955892059 14508225 48 18339346527178442487 14790565 3 17547298795961974848 14844126 61 18119247259744218650 15439362 3 18120650490464307261 15684970 41 18123222153451855518 15927050 60 17764039360162079070 15961568 22 18412269433110266686 167882 2 18122341551763366743 16992727 255 17972300834255069477 17627616 140 17762896967385862102 17686467 74 18271235123765796674 19319366 153 17389109940807199283 20028762 73 16685707736241001607 21344244 246 17979628262699083391 21716022 299 16550533617934356212 21796203 349 17976019493637278305 21927370 108 18410020917987168707 22311459 1 18411140195871916699 23366157 5 18191312777959740935 23559900 14 18339068415060715611 255183 313 17911528601646922729 3380486 145 18267318529390769179 3504750 166 17975114458673204914 4280585 95 18339629084181125183 45266715 3 17764030568211128444 463206 1 18335715973995597010 469060 322 18342461413291780394 5171179 24 18337941368371484661 563151 97 17907584980014548221 6669772 16 17691127458226059182 6700243 42 17915203255496428494 > 621.01 11.39 7.39 1.16 8.4 11.92 0.05 -14.02 0.09 2.67 -1.93 -0.81 -0.85 -2.3 > 1352.415 > 340 > 2 5 10 $$$$