57539033 -OEChem-04252400553D 54 58 0 1 0 0 0 0 0999 V2000 -1.8366 -1.0971 -2.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -2.1544 1.4460 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0909 -1.6189 -0.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 1.1418 0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -0.6174 -0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 -0.0954 -1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.0168 0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0618 -2.3868 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2926 -1.4999 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -3.5019 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -2.9588 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.1898 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -1.7020 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -1.0317 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 1.6043 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 0.4875 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2525 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 0.4305 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1155 0.6814 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 2.8651 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 1.0266 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 0.6180 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 -0.6646 -2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 2.9767 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 1.8745 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 1.1003 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 1.8292 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 1.8960 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 2.2561 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -0.3511 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.8461 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -0.6338 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -2.0731 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -4.2008 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -4.0768 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -3.8189 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -2.3755 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -1.4817 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -1.2005 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 -2.5575 3.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -1.0172 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 1.6907 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 0.5070 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 3.7191 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -0.2323 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 -0.0726 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -1.7052 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7719 -0.6515 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 3.9403 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 1.9925 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0044 0.8329 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 2.1172 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0405 2.2396 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7747 2.8757 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 57539033 > 0.8 > 1 25 11 5 31 28 27 10 2 18 26 24 14 6 3 20 4 9 32 8 7 22 30 23 19 21 16 13 17 15 12 29 > 37 1 -0.57 11 0.27 12 0.01 13 0.27 14 0.71 15 -0.15 16 0.23 17 -0.24 18 -0.15 19 -0.15 2 -0.81 20 -0.15 22 -0.15 23 0.26 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 38 0.37 4 0.03 42 0.27 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.05 7 0.45 8 0.3 > 5.2 > 11 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 1 6 cation 3 4 5 12 cation 5 4 5 12 15 16 rings 5 6 17 18 19 21 rings 6 15 16 20 22 24 25 rings 6 19 21 26 27 28 29 rings 6 2 7 8 9 10 11 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036DF9D900000001 > 53.263 > 56.023 > 10670039 82 17346320345599752825 10674148 151 18272936016903671212 10794284 68 13770220461174794866 10904742 90 18409731767945422208 11112241 14 18041002804888954297 11211813 128 8646499501660214844 11273773 42 18343301487772975773 1200032 147 17773615853042043795 12166972 35 9799688190525952088 12390115 104 18188773975990111918 12596602 18 18409169896651278075 12623949 98 11170177741219635000 13540713 5 18190156023436287930 13627175 23 18409159987697697306 13782708 43 9654486694771061372 13828863 39 18335706052752791355 13885169 86 18261680379993258748 13944108 23 18126570020112982024 14251764 75 18335985349938561232 14257110 125 18341897398254411045 14565420 104 18114183020882420154 14747281 78 18189638111295227934 14840074 17 18410012122315964133 14849402 71 18265616472796772498 15064981 194 18121507022443121150 15131766 46 18338505379630357605 15142526 21 18335701667359177899 15183329 4 17203897348821055692 15188451 53 11386364863511365933 15297060 5 17060066934567861051 15392192 29 10663272214141496980 15419009 47 11311239563703396387 15575132 122 18341612564935716989 15685185 35 18266744760489237997 1577012 14 18343862225501514052 16991971 28 17057499712989591991 17913733 40 17676201373278626954 19438510 23 18337389443799072416 20691028 202 18337393854588891716 21033648 144 18186794786377334663 21136928 129 17605858008854597164 21458453 9 16516826929212037849 21585482 111 18264775355160640373 21756936 100 18339923826427760206 22122407 14 18191589649423152929 23536364 44 13542477435843262323 23559900 14 14692273072015926019 23569914 152 17772218352985111036 23845131 108 18113618997319589571 24771750 20 16557918793352622431 249057 25 18268967869783989111 2748736 6 18338510941227909728 2838139 119 18201158844963503980 3014063 24 8935003655093815172 3178227 256 17677044630542352146 38570 142 18412271631400363934 439807 62 8502357929178195025 4408954 87 18045250308497255211 445580 204 18202564003549214384 4516262 110 18410287000032543093 469060 322 16299218189207683894 50009960 94 13624680340188737033 508180 173 17489590103706974368 5104073 3 17895467129136310962 5252454 2 18188193403785504878 54583773 228 18343858915395805005 5718773 13 9151176432754512772 57527295 17 18266734878766164794 5874358 3 13325477779006851684 5911458 16 18201727228051094113 6608658 132 18059848438310512845 6697151 62 16957847352879385547 6703917 75 17824277105675993658 6712543 237 15430029972179405833 6823239 73 16128360572004374363 7288768 16 18187929520546718970 7970288 3 9367347024350845796 > 566.03 19.19 3.54 1.89 2.25 0.91 0.25 -21.52 -1.55 -2.93 1.2 1.49 0.84 -3.39 > 1248.12 > 304 > 2 5 10 $$$$