68352946 -OEChem-04162413073D 39 41 0 1 0 0 0 0 0999 V2000 -2.4550 1.7639 0.3242 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.4472 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.6240 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -1.2024 -1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -1.5147 -0.5375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4899 0.4858 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 1.0213 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 1.8347 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -2.7571 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 0.0792 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 0.6005 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 2.3702 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 2.7768 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6575 0.5447 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -0.6720 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 2.2883 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -3.1883 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 0.6568 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -1.8154 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -0.4899 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2252 -1.7111 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -1.7508 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -3.5919 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -2.5489 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.9717 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 3.1497 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 3.8305 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -2.4160 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -4.0970 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -3.4020 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 3.3807 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 1.9214 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 1.9207 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.3583 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 -0.9804 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 1.6069 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 -2.7744 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 -0.4248 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -2.5924 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 68352946 > 0.6 > 3 36 31 18 22 28 29 12 6 20 15 19 37 25 38 23 21 11 34 27 30 8 24 16 35 32 13 5 10 14 33 4 1 26 9 2 7 17 > 28 1 -0.08 10 -0.15 11 0.33 12 -0.15 13 -0.15 14 0.04 15 0.23 16 0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 25 0.15 26 0.15 27 0.15 3 -0.57 34 0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 5 0.55 6 0.08 7 0.05 8 -0.14 > 4 > 8 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 1 3 11 14 15 rings 6 14 15 18 19 20 21 rings 6 6 7 8 10 12 13 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0412FBB200000003 > 54.9942 > 40.667 > 10616163 171 18126004020953988815 10622 236 17915436489427396335 11186622 123 18338514265232208807 11405975 8 18341051826747547841 114674 6 18334291002768085194 12107183 9 18125164831852767641 12403259 327 14764335029767137030 12553582 1 18267295444279383942 13073987 5 18342178895186116833 13167823 11 18342457071364082871 13533116 47 18342174496912544443 13955234 65 18269272524788692280 14341114 176 18341338863791094641 14767858 380 18188790379092454902 14863182 85 18263082279246988788 14866123 147 17693096262655446137 15196674 1 18412826906532063717 15250474 111 18128241475714367535 15324115 91 15792007836180298466 15342816 4 18338524028209181478 15352361 1 18338796710934331594 15442244 35 18340207401495818193 15536298 74 18413388760736107161 15537594 2 18263940859661328122 17349148 13 17775850103677282005 17492 89 18411418453506581427 17818456 19 18059583425674182657 17844677 252 18411142424564024985 17857418 61 18410852127471319771 1813 80 17603585240123790853 200 152 18200593726299706433 20281475 54 18337391543674349040 20645477 70 18413672422019755814 20832881 197 18261674757848919667 21267235 1 18341058457707255309 21279426 13 18336822005900634989 21307412 95 17697607588791494966 21478907 32 18265049137322649353 221490 88 18336552702017014315 22224240 67 18198893902972373832 22950370 63 18337958870157285938 23559900 14 18413666928777923529 239999 70 18272375282773566566 3004659 81 18410577275201914558 312423 11 18342190972191177729 314173 41 18411142398651757542 335352 9 18339924797623184413 33824 294 18410290358971151248 3421961 26 18411413995335263946 3545911 37 18339924934534681809 4073 2 18189620612864915723 4214541 1 18412262852925288009 46194498 28 17386008407172372956 465052 167 18272938189323920254 5104073 3 18272374174534698745 59755656 215 18337674221584976020 6823239 73 17774456983785098334 77779 3 18339643442715452217 7970288 3 18122058707056981906 8863177 126 18115324383209917131 960060 61 17968104105202762990 9709674 26 18336549433921480867 9981440 41 17473538535296319713 > 420.19 12.14 3.37 0.84 9.08 0.8 -0.05 5.89 -0.82 -4.31 0.48 -0.69 0.4 -0.61 > 895.923 > 236.2 > 2 5 10 $$$$