3384265 -OEChem-05102418283D 52 55 0 1 0 0 0 0 0999 V2000 2.0517 -2.8147 1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 0.7166 -1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 0.1426 0.3917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 2.4820 1.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 3.1573 2.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -1.2927 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -0.1152 1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9371 -1.1313 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -2.3138 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -3.4752 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -3.8540 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -2.6595 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 1.1705 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 1.2798 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 0.1092 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 0.3016 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.0253 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 0.4449 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 0.1336 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 0.6236 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 2.2691 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.1792 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 0.6491 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 0.5164 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 0.2871 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 0.7773 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4561 0.6091 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 0.7735 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 1.0590 -3.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -0.3702 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -2.6559 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -2.0253 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -4.3362 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -3.1891 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -4.6365 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -4.2317 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -0.2867 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.5527 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 3.2814 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 2.5722 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -0.1180 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 0.7574 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 0.0746 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 0.9086 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 0.1549 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 1.0299 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5493 0.1388 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1503 1.8164 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 0.4859 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 1.1808 -3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 2.0183 -3.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 0.2541 -3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 3384265 > 0.8 > 2 1 > 38 1 -0.57 11 0.06 12 0.49 13 -0.07 14 0.2 15 -0.14 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.49 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.14 28 0.14 29 0.28 3 -0.3 37 0.15 38 0.15 39 0.4 4 -0.9 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 -0.12 7 0.42 8 -0.04 9 0.14 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 15 17 18 22 23 24 rings 6 16 19 20 25 26 27 rings 6 3 6 7 8 13 14 rings 6 6 8 9 10 11 12 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0033A3C900000002 > 97.5473 > 50.787 > 10165383 225 18334582347610958893 10190108 129 18199209359898850161 10674148 151 17274557429098827834 10693767 8 17702931553196081663 10906281 52 17845933064952691768 11445158 3 17467121622037885905 11578080 2 18119804970402547348 117089 54 16269938225294083991 11796584 16 13758356683049609613 12293681 160 18341621421083668816 12788726 201 18130517327223103712 12895836 83 18041566952336534204 12895837 130 17170697737350160372 13140716 1 18125415730666764707 13149001 5 18128257976761810616 133893 2 17827655659556677250 13540713 4 17912356825417179571 13540713 5 17981889644658295489 13911987 19 18334585654509254997 14114211 68 18335428936962502407 14713325 29 17387712710357129106 14790565 3 18271813358943075345 14863182 85 18056455293191445058 14931854 50 18342465802995646940 15082195 135 17970884740736046485 15475509 8 17346049882977295697 15849732 13 17895462641106353074 15961568 22 16950281772202490573 17492 54 18410014329564637521 1813 80 17346593058537360737 18393751 57 12035738660106680612 19319366 153 18336252458334647523 19958102 18 18339659849654034598 20465049 17 18130781291966301687 20511986 3 18114177597361896764 20771845 171 18041834022388936343 20775438 99 17486746822155583166 21344244 181 17561084734785948359 22182313 1 17982724474478383875 22393880 68 18129080351999634535 23559900 14 18272654602024769832 23569943 247 16915397510600818151 25147074 1 18054508006880046385 2838139 119 16660636362665549460 34797466 226 17095799924541611725 3633792 109 18262241015586379324 404807 14 14905406696705973884 4058900 60 18115311060242028283 44802255 64 17606147145641117590 46194498 28 17823971230884326535 465052 167 10807928306071955813 56616090 13 16515974773620322252 58260988 114 12749586569024803812 633830 44 17916850422830841929 6669772 16 18128232658093079248 > 570.12 11.62 3.24 2.45 6.16 3.52 -0.8 -6.41 -10.5 -0.52 1.36 -2.42 -2 -0.53 > 1246.822 > 304.1 > 2 5 10 $$$$