36324 -OEChem-04202400143D 45 46 0 0 0 0 0 0 0999 V2000 0.0001 2.1196 -0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.2314 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 0.2325 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.4786 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.4782 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.1279 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 -0.1263 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -0.8333 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 -0.8337 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -0.8319 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -0.8323 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -0.1283 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.1264 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.4815 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -0.4808 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -0.4845 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -0.4841 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -1.2114 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9789 -1.2120 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 1.4909 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 1.4920 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 3.5848 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 -1.1042 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -1.1088 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 0.1440 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 0.1457 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -0.4770 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -0.4798 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -1.0736 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 0.5381 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -0.9299 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -0.9292 -3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.5385 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.0734 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -1.6360 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -1.9702 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -0.3314 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5157 -0.9007 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 -2.2963 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4724 -0.7270 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 2.2158 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 2.2172 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 3.9351 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 4.0434 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 3.9432 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 21 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 36324 > 0.6 > 2 26 19 1 4 43 35 7 3 37 33 24 21 41 18 8 16 10 17 38 34 42 9 25 30 40 14 32 11 5 28 23 22 29 39 6 13 27 20 12 31 15 36 > 30 1 -0.47 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 0.14 18 0.14 19 0.14 2 -0.63 20 0.44 21 0.44 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.63 4 -0.14 41 0.06 42 0.06 5 -0.14 6 0.18 7 0.18 8 -0.14 9 -0.14 > 4 > 4 3 1 2 20 cation 3 1 3 21 cation 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008DE400000002 > 60.5597 > 20.665 > 10354089 29 14908180850631920282 10595046 47 15140679176577838538 10670039 82 8718560431927635698 11370993 144 16200157543078864356 12107183 9 15335215627025493507 12166972 35 17530685407499520452 12236239 1 17531248323393837802 12363563 72 18408606963250160040 12516196 113 18409728477984766200 12553582 1 18410292510190597246 12596602 18 14333407856718837646 12633257 1 18410858806287968159 12760667 363 18260268529763721889 12892183 10 16056609711450573913 13583140 156 15625933201584466465 13668630 136 17822011986852154050 13673619 4 17676489475801149701 13685833 64 18335422391621766531 14251752 14 17531240617990673341 14341114 176 15769783441986551378 14341114 328 15123508133514669666 14849402 71 16414337031661775448 15183329 4 15068618275393837938 15188451 53 17489298742132564935 15537594 2 18341890788142071910 17780758 139 17203604900255696483 1813 80 18342468040304712973 18222031 100 18411985775298535441 21756936 100 13613939133755445396 21859007 373 17559687135886211817 221357 26 14923941253924442726 22224240 67 16988835090947855310 23198884 109 13839982196743189595 23402539 116 18336543824773254932 23559900 14 15719678761549002999 2767999 5 9655577404770728946 3004659 81 17167860872379318162 312425 54 17060627680681404783 314173 85 18343023276433443489 351380 3 18409446985786014306 3737641 26 17916028958437451454 4325135 7 18342740741496583644 59682541 52 14562802244839832810 7970288 3 18408886239161937067 8863177 126 17823992336427498355 9663363 56 18408595968033402312 > 437.81 16.67 1.92 1.7 0.01 2.59 0.56 -11.32 -3.73 0 0.17 0 -0.46 0 > 919.416 > 247.1 > 2 5 10 $$$$