1247873 -OEChem-04242414553D 52 55 0 1 0 0 0 0 0999 V2000 2.0513 -2.8172 1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 0.7191 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 0.1419 0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 2.4804 1.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 3.1536 2.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -1.2942 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -0.1174 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9374 -1.1321 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -2.3139 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -3.4750 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -3.8551 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 -2.6613 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 1.1683 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 1.2783 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 0.1078 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 0.3017 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -0.0277 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 0.4464 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 0.1330 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 0.6257 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 2.2660 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.1787 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 0.6527 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 0.5189 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 0.2878 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 0.7805 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 0.6116 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 0.7772 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 1.0646 -3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -0.3736 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -2.6567 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -2.0243 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.3356 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -3.1880 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -4.6374 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -4.2337 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 -0.2912 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.5552 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 3.2793 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 2.5711 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -0.1200 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 0.7602 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 0.0730 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 0.9143 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 0.1551 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 1.0346 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5473 0.1347 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1536 1.8181 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8661 0.5001 -2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 1.1867 -3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 2.0243 -3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 0.2612 -3.8858 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 > 1247873 > 0.8 > 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 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 00130A8100000001 > 97.5442 > 50.787 > 10165383 225 18334582347610958893 10190108 129 18199209359898837161 10674148 151 17274557429098827834 10693767 8 17702931553196088159 10906281 52 17845933064952698280 11445158 3 17466840147098104985 11578080 2 18119804966107580052 117089 54 16269938225288802743 11796584 16 13758356683044334853 12293681 160 18341621421083668816 12788726 201 18130519526409831008 12895836 83 18041565852824912924 12895837 130 17170697737350166868 13140716 1 18125415730666764707 13149001 5 18128539451743796024 133893 2 17827655659551402498 13540713 4 17912356825417179571 13540713 5 17982171119656072665 13911987 19 18334585654509254997 14114211 68 18335428936967777159 14713325 29 17387712710357129106 14790565 3 18271813358943075345 14863182 85 18056455293196719802 14931854 50 18342465802990391676 15475509 8 17346049882966739697 15849732 13 17895462641106353074 15961568 22 16950281772202490573 17492 54 18410295800278022913 1813 80 17346593058558453257 18393751 57 11963681066079289204 19319366 153 18336252458334647523 19958102 18 18339659849654034598 20465049 17 18130781291966301687 20511986 3 18114177597361890260 20771845 171 18041834022388936351 20775438 99 17486747921677753942 21344244 181 17561084734785948359 22182313 1 17983005949460382267 22393880 68 18129080351999634535 23559900 14 18272654602019527512 23569943 247 16915678985582803567 25147074 1 18054508006885321137 2838139 119 16660637466466869780 34797466 226 17095799924541611725 3633792 109 18262241015586379324 404807 14 14905406696711248636 4058900 60 18115312159753656059 44802255 64 17606147145646398846 46194498 28 17823971230884326527 465052 167 10807928306082498813 56616090 13 16515974773620328740 58260988 114 12749586569024810308 633830 44 17916850422830841929 6669772 16 18128233757609975280 > 570.12 11.62 3.24 2.45 6.16 3.53 -0.8 -6.43 -10.49 -0.52 1.35 -2.42 -2 -0.54 > 1246.803 > 304.2 > 2 5 10 $$$$