15723 -OEChem-10091913173D 41 43 0 0 0 0 0 0 0999 V2000 0.3341 -0.1807 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 -1.8026 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -0.5749 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -0.0422 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -2.0668 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.2144 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -2.5771 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.3861 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 1.4459 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.8279 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 1.7759 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -0.9435 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 2.3727 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.3766 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 3.1245 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -1.6558 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 3.7213 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -2.0891 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 4.0972 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -2.2286 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.4548 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -2.2475 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.6858 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 1.2429 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 0.2355 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -2.5528 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -3.6244 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 0.1599 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -0.2621 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 -2.1658 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 0.5470 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 1.0744 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.4953 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 2.1212 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -1.2729 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 3.4180 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -1.7608 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 4.4795 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 -2.5315 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 5.1472 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -2.7816 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 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 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 15723 > 0.6 > 2 3 4 5 7 6 1 > 29 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 30 0.36 31 0.4 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 7 0.27 8 0.27 9 -0.14 > 4.2 > 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 6 10 12 14 16 18 20 rings 6 2 3 5 6 7 8 rings 6 9 11 13 15 17 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003D6B00000002 > 69.3876 > 35.522 > 10165383 225 17036151731861532181 10670039 82 18335991930973314092 108231 29 18262236749966955786 1100329 8 18337675217811920137 11101153 10 18408889556031191020 11265709 11 18410859866907272755 11578080 2 16986274310680241003 12507560 14 18341615974944473743 12553582 1 18338250348123599498 12730499 353 17544762682862503171 12788726 201 18121484778886732835 13004483 165 18339629049847832139 13132413 78 18412548738437590877 13134695 92 18198048365128149757 13140716 1 18411419505641622456 13294875 104 17337591606043898257 136203 1 18195243325923383651 13681431 1 18265603471576624841 13911987 19 18190462856226059086 14178342 30 18048018698196807498 14787075 74 17898854818839933874 14790565 3 17832999608053838344 14817 1 8136140034200349845 14866123 147 17616245888594772859 14955137 171 18051427441655970786 15230672 131 17036413429016174292 15490181 7 17328301342510503343 15906896 17 17981599373335354527 16945 1 18120372326390365214 1813 80 18058187153080415102 18785283 64 17756427428151203937 19591789 44 17039797733709158522 21041028 32 18339370754946235313 21120745 212 18267043707756347388 21524375 3 17476073527788127576 21731228 192 17547576972360844176 22112679 90 18198650832743527153 2255824 54 17981045537339640479 23175994 123 18335984250611705639 23419403 2 17537115454261562308 23526113 38 18044067216219542631 23558518 356 17978504230976179910 25 1 17119189036119142093 25222932 49 15881049663510363305 298252 57 16049524278327686012 3091708 16 9208987688948588536 3187 122 18121748786690653440 3729539 64 17610929033326912780 458136 41 17397840449678497595 495365 180 17832969921829783863 5845 1 13376392295968037933 6443956 14 18337107972737799671 7364860 26 18049159170346981427 7471813 234 18058720459485940311 81228 2 18265328413296820248 84936 182 17694224774192392537 9981440 41 16764444464407151978 > 400.74 5.09 4.73 1.22 2.53 4.45 0.15 -5.05 -0.16 -3.53 -1.15 0.59 0.14 -0.37 > 869.359 > 216.4 > 2 5 10 $$$$