59736800 -OEChem-04192409173D 36 38 0 0 0 0 0 0 0999 V2000 -5.3220 -0.6727 -1.2804 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -1.4956 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 0.8482 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 3.5562 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -0.4817 -0.0801 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9366 1.1694 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 0.4354 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 0.1388 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 2.4965 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 1.7625 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 -0.6299 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 2.7931 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 -0.4369 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -0.4208 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 -1.6764 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 0.6665 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -1.5551 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 -2.5246 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 -2.0942 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 0.6518 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -1.5699 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 -0.4665 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8406 -0.4941 -0.0953 C 0 5 0 0 0 0 0 0 0 0 0 0 -1.6153 -0.9087 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 2.0187 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 3.8227 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.6406 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.8333 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 1.5428 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -2.4226 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 4.5095 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 3.3934 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -3.4056 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -2.5464 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 1.5124 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -2.4449 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 22 1 0 0 0 0 5 23 3 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 2 5 1 23 -1 M END > 59736800 > 0.6 > 3 17 21 25 9 13 19 6 22 15 5 12 8 27 18 4 20 2 14 23 1 24 10 16 7 26 11 > 36 1 -0.08 10 -0.15 11 -0.01 12 -0.15 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 -0.37 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.9 5 0.23 6 0.12 7 0.05 8 -0.15 9 0.1 > 4 > 7 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 11 15 18 19 rings 6 13 16 17 20 21 22 rings 6 6 7 8 9 10 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038F82E000000003 > 76.8172 > 35.524 > 10411042 1 18339361985155812233 10595046 47 18335423448452772336 11045515 52 18040715857618162341 11089746 13 13406796648945917790 11101153 10 18336551611523297164 11315181 36 18113340816397287933 11963148 33 18341887519778130646 12107183 9 17397822380962074136 12166972 35 17822013150561185132 12236239 1 18261111834277107946 12516196 113 18412542150131760731 12760667 363 18411982486129014163 12788726 201 18334570231128929035 13288520 33 18411981369337050111 13544653 18 18335707165281027245 13631057 29 18411417306343618563 13690498 29 18115296891667502671 13782708 43 17917994932688865590 13862211 1 18412545448186680679 14251764 18 18113056022729642978 14508225 48 18335131021431419869 15021287 119 13398625061100575834 15183329 4 16153696635739175135 15250474 111 18116422657291097282 15352361 1 18410292545215181771 15927050 60 17477486868318049165 16087824 20 18266740191920713509 17492 89 18267585711075547262 18681886 176 18409444808997003648 18927931 339 18412832373925244079 19427546 20 18335419015867733837 20028762 73 18341612637755099366 21054139 6 18187365424448926594 21065198 48 18261389984706668610 21130935 74 18339920399919766210 21236236 1 18412546483600606291 21267235 1 18411142458459455247 21315759 40 17749109968511575110 21315763 28 18410292494234554954 21796203 349 18051725370789413243 2303208 19 17489315144506972102 23402539 116 18335420144963545325 23522609 53 18125473948759525313 23559900 14 18409439289484487033 25025965 108 18200856401477745038 3004659 81 17968089858648522851 314194 84 18339365292006589899 329604 57 18408325514153711277 335352 9 18410849950946099013 34797466 226 17489595597877753388 4015057 19 17677062342106615969 4325135 7 18410011035377664054 474229 33 18412826893236075646 4938544 92 16988294084124411033 5104073 3 18342736269818171448 5283173 99 18040705940738609693 5969126 39 18342170073064827965 6328613 192 9223223057936778270 6431902 208 18408324397594635267 6669772 16 17763186143007339029 67856867 119 18260835912382505188 7062679 117 18408605842163287147 7495541 125 17988920085383818288 7970288 3 18340764961846057983 9709674 26 18196938760185179879 > 456.37 17.18 2.94 0.81 18.84 1.98 -0.1 -11.12 -1.88 -4 0.45 -0.67 -0.18 -0.45 > 985.503 > 251.3 > 2 5 10 $$$$