53453196 -OEChem-05062400563D 46 47 0 0 0 0 0 0 0999 V2000 -0.6699 0.2158 -2.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -1.5103 -0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 1.1973 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 1.8924 0.7836 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9942 1.2242 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -0.8544 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 2.2391 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 2.4105 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 1.6447 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 2.9057 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 0.2135 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -0.9162 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.9368 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -2.0457 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 0.2044 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 0.1049 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -2.6659 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 0.7460 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -0.6287 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -2.5010 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 0.6535 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -0.7212 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.7918 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 -0.0801 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 1.0016 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 1.4218 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 3.1604 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 2.6257 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 3.2545 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 1.2785 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 0.8847 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6896 2.5845 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 2.8186 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 2.6703 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 3.9035 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.1415 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.6559 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -2.7476 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -3.1743 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 1.3187 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -1.1149 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -2.8536 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 1.1521 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -1.2857 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 -1.4263 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4741 -0.1508 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M CHG 1 4 1 M END > 53453196 > 1 > 1 42 30 20 6 36 43 21 40 48 34 54 39 53 26 11 10 24 7 29 5 23 37 25 44 50 35 22 4 16 31 17 9 18 45 28 46 15 38 19 13 41 32 14 27 47 33 52 2 55 12 8 51 3 49 > 36 1 -0.57 10 0.5 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 0.45 3 -0.57 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.96 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 -0.54 7 0.5 8 0.3 9 0.5 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 2 14 17 20 23 rings 6 16 18 19 21 22 24 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 032FA18C00000001 > 61.9578 > 45.677 > 10493431 412 18268719316480474369 1100329 8 18410860979763251505 11036077 4 18336255748131208330 11315181 36 18113614634264954854 11578080 2 17416713278985637879 12107183 9 17900527979326915562 12166972 35 17751356407884438967 12293681 4 17846221012139266232 12390115 104 18342185435978008386 12403259 415 17560797767209950058 12633257 1 18408606937638819820 12788726 201 18266754639023872820 12838862 33 18339070507511908417 13140716 1 18411418444489482889 13583140 156 17418369190810325826 13947920 75 17846201260459624557 15338160 23 18343025514306902144 17844677 252 18201156654772841248 17980427 23 18408326609201840285 18915476 22 16773248279274123470 19377110 9 17968371343027688136 200 152 18114173198682662358 21033648 29 17489009536193382370 21065198 48 18187079568969161522 21202864 24 18335987484663758365 21236236 1 18411418423066789743 22182313 1 17703246039211762478 22224240 67 18269841930853549225 23402539 116 18341044233066319351 23522609 53 17896343392822583964 23557571 272 18130799970467543278 23559900 14 18043238253044763964 25147074 1 18114757030756469332 312423 11 18113623425983836812 350125 39 18335419114482793092 497634 4 18113333133318058958 5104073 3 18336814352469075136 5171179 24 17773300443576551049 5486654 2 18341334379982972369 56633871 153 17610035894930547962 59755656 520 18269841921392747448 > 461.36 13.31 3.11 1.32 17.45 0.28 0.09 0.93 3.33 -6.48 0.8 -0.18 0.37 -1.59 > 965.962 > 259.6 > 2 5 10 $$$$