53377430 -OEChem-04232404583D 44 47 0 0 0 0 0 0 0999 V2000 0.7760 -2.8053 0.5288 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 2.9129 2.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -1.2377 -0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 1.8167 1.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.7852 -0.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -0.2641 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 0.9239 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 0.4096 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 -0.3506 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 -0.8738 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 1.6271 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 0.5513 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -0.4947 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 2.0317 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 2.1943 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 1.0942 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 -0.7411 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.8399 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 3.3826 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 1.5075 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 3.7959 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 2.8584 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -1.3168 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -2.6588 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -3.8733 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -4.9382 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -4.4971 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 0.9630 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.8996 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 2.1747 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 -0.4614 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.8193 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 -0.2412 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -2.1579 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4718 -1.3821 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 -2.7423 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 4.1247 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 0.8509 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.5130 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 4.8475 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 3.1817 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -4.0005 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -5.9751 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -5.0873 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 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 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 53377430 > 0.8 > 1 18 14 12 19 15 5 13 9 3 11 4 10 8 20 22 6 7 17 21 2 16 > 38 1 -0.08 10 -0.14 11 0.36 12 -0.15 13 -0.15 14 0.09 15 0.63 16 0.12 17 0.14 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.71 24 -0.05 25 -0.15 26 -0.15 27 -0.11 28 0.15 29 0.15 3 -0.57 30 0.37 37 0.15 38 0.15 39 0.37 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 -0.55 7 0.12 8 0.18 9 -0.14 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 24 25 26 27 rings 6 14 16 19 20 21 22 rings 6 4 5 7 8 11 15 rings 6 7 8 9 10 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 71 > 032E799600000001 > 80.6049 > 45.703 > 10090160 65 18338233885434741732 1100329 8 18337952398227269766 11014199 57 17833552297504066642 11069576 57 18341315752219070055 11135609 187 18335985371366256260 11552529 35 17624405386402017506 11578080 2 18129358463147839808 11756154 67 17546735850287222287 11991303 11 17534635004038714140 12107183 9 17980491061984753873 12553582 1 18048319946928336494 12788726 201 17703526445079473193 13004483 165 17688022011944954936 13009979 54 17987239919789112730 13533116 47 18413106182854790507 13785724 45 17908999711965927191 138480 1 18264208006917192006 14659021 117 17395854272271261018 14844126 61 16819951998865143098 15403338 16 18412544280673014391 16993438 75 17540539449297885186 17138139 8 17698993312898233887 19319366 153 18268989958932187407 19930381 70 18335424517198353667 20028762 73 18343018904911220966 20511986 3 17989197188079020909 20642791 105 17255959495428211740 20645477 70 18187080689143560769 20764821 26 18265612271912523146 20775438 99 17396936264394601244 20775530 9 18194391191511806571 21133410 171 16669605981590576907 21133410 52 18266717187495906770 21421861 104 18199204926901541689 235170 7 17677040339442151133 23598288 3 17774432794371310829 345986 75 18059573534406210825 4409770 3 17472423626389186358 463206 1 18270959154346022899 4756261 7 9792582215065033845 5309563 4 18192151490794963402 5312544 6 18410858793202365663 563151 97 18337685186505334940 613672 6 17830710098411106254 7097593 13 18053953848561318120 9777508 108 17474390652464768824 > 532.82 9.42 6.14 1.32 11.3 5.94 0.06 1.18 -2.36 -8.89 1.23 1.22 -0.42 -2.37 > 1166.194 > 288.8 > 2 5 10 $$$$