9904001 -OEChem-05082407193D 51 51 0 0 0 0 0 0 0999 V2000 7.4257 2.4630 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -0.6471 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 0.1764 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 1.6572 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 0.0474 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 2.2105 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 1.3341 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -2.0395 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 -0.8241 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.7615 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 2.0725 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.2816 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -1.0245 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.4779 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -0.3684 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -0.8951 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -0.1424 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -0.5768 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -2.0108 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 0.3239 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 1.7646 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -0.1977 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 0.0516 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 1.8259 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 2.1993 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 3.2006 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 2.3592 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 -1.9875 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 -2.7755 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 -2.4414 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -1.5027 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 0.1276 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -1.2489 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.7857 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 2.7482 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 1.4183 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 2.6844 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 0.7375 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -2.9816 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.0360 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -2.5791 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 0.6854 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -1.9343 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 0.8887 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -2.6968 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -2.2232 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -2.2332 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -0.0371 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 1.8604 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 2.2529 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3202 3.3878 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 9904001 > 0.8 > 1 16 22 23 30 13 27 2 12 17 18 14 29 28 26 9 11 7 10 21 6 20 8 5 25 3 19 15 4 24 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 00971F8100000001 > 49.4374 > 30.446 > 10 15 18260829323933671904 10638233 991 16559029419902144200 11315181 36 17022628589121923547 12403259 415 18411982430030585038 12596602 18 18186516601456070016 12616971 3 16154004477414504543 13288520 33 8862937282527661163 13403585 85 18259984877059432133 13533116 47 7997971276561194966 13785724 45 17836646319600048138 14251732 16 18410855494825757178 14341114 176 18188214195336965526 14844126 61 17676781976012138563 14933364 13 18411702080456475566 15183329 4 12967131592836036172 15348495 7 18335139808675531362 16760501 71 18336546135777390412 17844677 252 18410579448935414190 17980427 23 17967541168413767087 18927931 339 18041007228431332215 19377110 9 16588019096282957104 19489759 90 17675926482185898995 20281389 69 18409729530388786608 21033648 29 18270949215954951504 22224240 67 18408605864197643707 23081809 10 15841556236891027846 23198884 109 13686294673547579837 23272321 79 18411417332324425238 23402539 116 18040155115393592023 23559900 14 17899153615346228199 2916195 48 18411134749467724226 314194 84 12468644936794077450 4073 2 18260270789254734018 465052 167 11746938677271275874 5104073 3 18114742620898325410 5364581 5 18189057649547096440 59682541 35 18334586741832151009 9995097 60 18341334375334518998 > 426.3 19.14 2.53 1.04 26.61 0.56 0.25 7.49 4.38 0.54 -0.39 -1 0.05 1.6 > 848.738 > 252.7 > 2 5 10 $$$$