56692303 -OEChem-04162417293D 43 46 0 0 0 0 0 0 0999 V2000 1.8049 5.5759 -1.1504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -3.7851 -1.8165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.0528 2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -0.1334 0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -1.5629 1.7117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -0.0544 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -0.5404 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 1.4029 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -1.0200 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -1.4222 2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -0.7735 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 2.5067 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.1057 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.5895 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -0.7892 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.5723 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 3.7970 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -2.9605 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 2.8798 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -1.6440 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.9836 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -2.7297 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 -1.6019 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 0.6516 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 -1.4075 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 0.8462 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 -0.1833 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 0.5074 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 -1.9662 2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 2.3843 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -2.3161 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.7607 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 0.0496 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -0.8476 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 4.6478 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -3.8012 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 3.0107 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 -1.4520 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -2.5648 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 1.4788 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5391 -2.2092 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 1.8002 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0162 -0.0316 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 56692303 > 0.8 > 1 14 16 3 10 9 15 12 7 13 11 4 2 5 8 6 > 43 1 -0.18 10 0.08 11 0.13 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.75 7 -0.33 8 -0.14 9 -0.14 > 4 > 8 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 11 cation 5 4 5 7 10 11 rings 6 16 23 24 25 26 27 rings 6 8 12 14 17 19 21 rings 6 9 13 15 18 20 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03610E4F00000001 > 75.2227 > 40.597 > 10165383 225 17258812701561977353 10815517 723 17910687462230557449 10930396 42 18192963034447164402 11045515 52 18267593398765638166 11101153 10 18120966965942254390 11115154 58 18129381514890684977 11386260 185 18338216216873242829 11421498 54 13840262533643147149 11497681 19 17631461060425090502 11513181 2 18263639740099876487 11720765 8 18412261714210562588 11763715 3 17131291089912013146 12166972 35 17988923358043863943 12293681 160 17749965340785850410 12617007 42 18408878525494839344 12788726 201 17828490163302064394 13149001 5 18041572411087207490 13540713 4 17751369597612830707 13681431 1 18338529594349516984 13899415 180 18268976605710286198 13911987 19 18120965990614951828 14508225 48 18266751181939150926 14556957 393 17902267475531198894 15210252 30 17968945158610032332 15475509 8 18195531389886503737 15775530 1 17973181800018310922 15806764 133 18041575710170431291 15878777 1 12506714822531211784 15950262 2 15071743268525119356 16988056 13 18336535071361517541 17539 30 17906460926700322190 17980427 26 17027938272817624824 19309040 13 18196661915863898213 20775438 99 18051955198811315279 21285901 2 18198055877094859966 21365058 113 18410862023128412701 21401589 2 11171070621422303934 21857420 4 18191292789277495956 21860390 5 18335409205776963653 221357 26 18336820906267343461 23559900 14 18342165683819319283 238 59 18267595790930436265 23929065 36 17832409918482501226 24893989 43 16897854798379819565 3057174 1 17836942461377378428 340366 18 18272078410096831719 376196 1 17682954753774148513 4017518 198 17984146131284185396 437795 70 18123746457637006069 44802255 64 17035317181388775396 46194498 28 18335697291093406239 495365 180 18124871511002806905 5081480 168 18189920689302929989 508180 173 18188768324076998689 5281201 14 18410570700219095887 5969126 39 18124604085491998998 60123966 16 18190438598229633493 633830 44 18115291381013198479 81228 2 18048049471520873656 > 543.56 10.65 5.71 1.78 16.06 8.34 -0.47 -9.51 6.44 -8.88 2.83 -0.26 -0.24 1.66 > 1186.889 > 296.5 > 2 5 10 $$$$