52221733 -OEChem-04232413283D 45 48 0 1 0 0 0 0 0999 V2000 -1.2893 2.3506 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 0.8851 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 0.6683 -0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -0.5812 0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 0.8753 -0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 1.5537 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3690 2.6761 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.5215 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 3.4722 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 2.1143 2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 -0.4117 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 1.3186 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -1.1767 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 0.5625 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -0.0354 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -0.9567 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -0.5667 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -0.7739 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -2.3776 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -1.9721 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -2.7612 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -0.1134 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -2.0083 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 -1.1647 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 -2.0987 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 2.0278 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.3669 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 0.0689 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 3.8420 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 4.3425 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 2.8777 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 1.5422 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 2.9326 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 1.4674 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 1.4354 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 1.6605 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -1.0776 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 -0.1597 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -2.9976 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 -2.2946 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -3.6873 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 0.6131 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -2.7432 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7806 -1.2540 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 -2.9076 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 52221733 > 0.8 > 1 17 18 16 23 13 5 22 20 14 4 12 7 11 21 19 8 10 2 15 9 6 3 > 33 1 -0.57 11 -0.15 12 0.71 13 0.23 14 -0.24 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.37 3 0.03 35 0.27 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 0.48 8 0.01 > 5 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 8 cation 3 7 9 10 hydrophobe 5 3 4 8 11 13 rings 5 5 14 15 16 17 rings 6 11 13 18 19 20 21 rings 6 15 16 22 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 031CD72500000001 > 41.798 > 56.02 > 10622 236 17462550716426484554 11204353 107 18193847161696633930 117089 54 18125450709061005254 11796584 16 18190458251630616878 12107183 9 18199761250016234353 12516196 113 18272086076618242042 12616971 3 17203324555277287333 12633257 1 17418095455327474063 12760667 363 18412545379999823887 13103583 49 17988377987359417217 13402501 40 18334579044570819619 13533116 47 18200593721856877473 13540713 4 18337651066973840781 13631057 29 18336830767707596066 13673619 4 18409733949815260325 13685833 64 18413108359480062991 13782708 43 18411697712448784279 13955234 65 18127688446935004888 14123256 34 18341620295370155478 14251740 57 18266455584988989651 14251764 30 18411139121259414278 14866123 147 18194684757538711553 14910302 57 18040707100342583445 14931854 50 17894916170447048050 14950920 106 17845385495646279531 15183329 4 18040998410504686579 15188451 53 16056298614733062213 15664445 248 17168703166763767036 15927050 60 17911516820536032550 17909252 39 18339640024064267386 17980427 23 11311473802159884369 1813 80 17489316256819417156 18222031 100 17917991659648862020 19841028 212 18055339483128379159 20028762 73 17774998020562863279 20554085 129 12829492605942470668 21033650 10 16443338724934314669 21049683 271 18410016572308518044 21130935 74 18267871769536587755 21267235 1 18259992587348661267 21344244 78 16558750126394234609 21682296 61 18409733985014073815 221357 26 18334576828182669322 2215653 11 18334286587900212455 22950370 63 18336271162610577812 23522609 53 18120971397177969549 23559900 14 18260264196416338549 23569943 247 18336825300230865243 239999 70 17750507562742142001 244849 19 18194655181639914165 249999 5 18200025300173715176 2838139 119 9439113222216593602 3004659 81 17894912919087700518 314194 84 18201432584535342302 329604 57 18335706001371445862 3421961 26 18412260674764893912 345986 75 17560806523857476616 437815 12 18342742888225747063 439807 62 18113621157772190435 46194498 28 17603586369758095300 465052 167 18342744030571055775 5104073 3 18131636681747714585 5486654 36 18340778048209839481 59682541 35 18342726430934351938 636775 8 18199197183820196310 6823239 73 18261664956665115001 7495541 125 18410856577062381940 7970288 3 18269836428546996046 8863177 126 18338799021737604043 > 488.69 16.48 3.32 1.25 11.56 1.34 -0.36 -15.1 2.09 -3.62 -1.1 -0.37 0.53 1.57 > 1077.776 > 263.3 > 2 5 10 $$$$