5162647 -OEChem-04232403163D 52 56 0 0 0 0 0 0 0999 V2000 7.6240 2.1219 2.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1291 1.9705 -2.1804 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -2.0814 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 1.6646 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 1.9617 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.1441 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.6818 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 -0.3617 0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.5516 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -1.9143 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -0.8061 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -0.6928 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 -1.0864 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -0.1151 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -2.9054 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -2.4531 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.8414 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 0.5670 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 -0.4718 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -1.7310 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 0.6772 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 0.6246 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 0.7342 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 0.8070 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9102 0.5978 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4025 1.3902 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 0.1525 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7343 1.0894 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4040 -0.1054 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 1.4690 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7231 0.2312 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1086 0.8697 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7784 -0.3251 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4524 0.8895 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6307 0.1624 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 0.9512 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -3.9596 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -3.1918 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -2.8405 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 1.4764 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -2.6347 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 1.6858 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -1.4381 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 -1.2463 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7776 -0.3570 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -0.4847 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3752 1.9785 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2372 -0.2186 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7866 1.2431 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1851 -0.8744 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5343 0.9511 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7008 -0.0084 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 46 1 0 0 0 0 30 34 1 0 0 0 0 30 47 1 0 0 0 0 31 34 2 0 0 0 0 31 48 1 0 0 0 0 32 35 1 0 0 0 0 32 49 1 0 0 0 0 33 35 2 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 M END > 5162647 > 1 > 1 6 15 19 11 16 4 12 9 14 10 18 2 5 17 7 13 8 3 > 52 1 -0.18 10 0.14 11 0.43 12 0.05 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.18 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.54 25 0.09 26 0.18 27 -0.15 28 0.18 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.55 8 -0.55 9 0.23 > 7 > 9 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 3 6 9 10 11 rings 6 12 17 18 19 20 21 rings 6 23 26 27 30 31 34 rings 6 25 28 29 32 33 35 rings 6 9 10 13 14 15 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 004EC69700000001 > 108.6769 > 45.791 > 10 15 18113900454920615107 10930396 42 17022619789208454103 11061554 47 18131346402262529728 11409948 35 18338518527200743646 11456790 92 13334743401456747893 11607047 141 18114452372580309106 11966995 178 18342741811133130010 12013929 94 18271528685234086875 12089408 11 17561363946836716739 12098696 120 18412265042946743068 12498461 61 12540708037893326257 12522641 33 17346602967264361606 12559415 43 18410283722688562053 12664476 115 18186799192723896380 12741549 16 14345794959255235327 13553643 46 17022902325274937181 13947947 74 18342458132052427849 14040221 8 14405194966901786514 14251920 17 18410572899632436311 14344974 52 17917989516476115903 14428016 86 18342179955378283434 15061470 23 16515683351029881981 15065858 18 17676205741661306339 15289351 153 18272087150808465832 15392192 104 16515405179816503890 15461852 350 14405188361421296475 15510794 2 18041003925021408667 155225 1 18410575088989883149 15530121 191 18342168960220977424 15840311 113 18409733937410549638 15890870 6 18410294717793211874 16728433 110 18413389844012202417 16992610 120 16343704331663312663 1754911 235 17846777420714550724 17686467 74 18260832584283964881 19302320 297 18113899399197716300 19315958 150 18409169891676471694 20105231 36 11959722790576910733 20156587 128 16271657697949374302 2026 5 8430332237835647136 20505436 4 18343295972972560830 21102433 48 13479136822289599753 21362267 2 18272355504091537920 21362267 313 16660914470493621832 21792934 111 18342168961628329346 23524908 199 17775576313162182894 23576562 1 17273681242722394733 24771293 8 18335426725471173765 24893992 56 18412544344854625224 25269216 80 16916772042301417039 306946 40 17676476230354215749 335352 9 18343863321161247095 3991529 128 18334020505532532464 4073 2 18187652405030970259 44389302 135 12685086000088645216 4760202 170 17561077047443127064 4874694 18 18187083958130988899 5028188 123 16917348135577404125 54039377 194 8574715706305100706 59521099 67 12967123931174343106 6201320 215 13696133074472979967 636775 8 13614516390630155909 6673363 416 18060420214817256417 9663363 56 16950281811606112671 9962374 69 8358247116755518345 > 691.47 43.78 2.23 1.2 11.54 0.88 0 -25.79 -0.67 -1.86 0.06 0.09 -0.71 3.09 > 1530.164 > 370.6 > 2 5 10 $$$$