54694607 -OEChem-05062403093D 39 41 0 0 0 0 0 0 0999 V2000 -1.8220 0.7903 1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.8914 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.4551 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 0.9510 -2.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 1.6852 2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -1.5415 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.1812 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -2.4501 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 0.6487 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 0.0908 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -2.0900 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -3.3098 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.2805 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.3458 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 2.0199 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 0.9206 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -4.2539 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 2.8296 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 2.2809 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.3998 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 0.9275 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 1.2961 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 1.3573 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 -1.9201 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -3.1106 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -3.1510 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -2.6682 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -3.9019 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 2.4974 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -4.9363 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -3.6965 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -4.8548 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 3.8889 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 2.9281 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 0.0574 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -2.8375 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 1.7570 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 1.1858 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 1.3238 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 M END > 54694607 > 0.6 > 1 5 9 6 11 12 4 8 7 3 2 10 > 28 1 -0.23 11 -0.15 13 0.08 14 0.05 15 -0.15 16 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.71 23 -0.14 26 0.15 29 0.15 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.45 37 0.15 38 0.45 39 0.45 4 -0.53 5 -0.57 6 -0.14 7 0.03 8 0.14 > 3 > 8 1 17 hydrophobe 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 1 14 20 21 22 23 rings 6 6 7 9 10 11 13 rings 6 9 10 15 16 18 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 193 > 034292CF00000001 > 73.127 > 40.632 > 10411042 1 17399228655854906155 10756046 5 18337379552083714342 10967382 1 18335700499502391828 1100329 8 18335128757693413298 11578080 2 17343494797947241395 11582403 64 16446117199433584287 11640471 11 17415290433782956641 11725454 13 16734643344123360541 11796584 16 15195012583442342372 12236239 1 17988638541635162281 12390115 104 17977119169155293116 12553582 1 17905050248655219554 12788726 201 17762336216592397898 12954195 1 18054246572257564508 13134695 92 17898566471556515634 13140716 1 18408040724011127978 13583140 156 17240479204172580672 14178342 30 18267856354312821832 14790565 3 18122080719164787300 15309172 13 18335989683560432961 16945 1 18336265657005667280 17138139 8 17841675726229123599 1813 80 17624145897110031702 18186145 218 18411989026715398588 18219364 16 18186804673033437945 19591789 44 18049446937893905382 20510252 161 17691406729805750120 20739085 24 17976847305855974344 21033648 144 18340480170953842676 21501502 16 18263361563531610074 21641784 216 17682123514540912631 21756936 100 17987818378606118200 23184049 59 18335427807438480512 2334 1 17975418224450137564 23419403 2 14637685790288638919 23558518 356 17825388750300940274 23559900 14 18342738551284808632 23566358 2 18339641268929380942 238 59 17899666043524720677 25147074 1 18189333632035588866 266924 87 17831855016538013830 2748010 2 18336273439607947790 283562 15 17761213615083340450 3060560 45 18191569874902819335 335352 9 18335700525562216452 350125 39 18192158319845237472 352729 6 18343582940826839923 474 4 18341335479135403953 633830 44 18129676179252707093 7164475 11 18123469651025819790 77492 1 17916861314340403433 7832392 63 18410294739901129066 81228 2 17685216466398180841 8272917 22 18123755249519339469 9981440 41 16981778618309975184 > 443.98 7.49 3.94 1.3 2.12 3.85 -0.15 -3.3 0.5 -1.66 0.35 -1.93 -0.7 -1.18 > 978.153 > 239 > 2 5 10 $$$$