60489859 -OEChem-04192418443D 51 54 0 1 0 0 0 0 0999 V2000 4.4858 -0.4180 1.7099 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -4.3366 -0.0377 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.4386 -0.5613 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -3.4555 -1.9948 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 1.3094 2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 2.6720 -1.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 1.1857 -0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.7159 -0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 1.0472 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4963 -0.1324 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5936 -0.0540 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 1.1957 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 1.8145 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 0.9547 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 1.3815 1.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2851 -0.5109 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 1.3022 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -1.0912 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 1.6633 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 2.1098 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.5378 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -1.2165 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 1.4495 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 1.2728 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -2.3330 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -2.4376 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 1.5672 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 1.3907 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -2.9959 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -3.1497 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 1.9855 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 -0.8758 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 0.0223 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 0.1514 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9825 -0.7357 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 1.0872 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 2.8558 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7742 1.8154 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 1.4746 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -0.0002 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 1.6365 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 1.8880 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 1.8407 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 3.1940 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -0.8868 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 1.4827 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 1.1579 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -2.8029 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 1.6923 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 1.3645 -3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -3.9476 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 12 2 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 60489859 > 1 > 2 20 6 7 12 18 4 8 13 9 19 11 15 1 10 16 17 5 3 14 > 41 1 -0.33 10 -0.2 11 -0.2 12 0.63 14 0.3 15 0.23 16 0.12 17 0.12 18 0.1 19 0.54 2 -0.34 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 36 0.37 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.55 8 -0.48 9 -0.1 > 7.6 > 6 1 5 acceptor 1 6 acceptor 1 7 donor 6 16 18 22 25 26 29 rings 6 17 21 23 24 27 28 rings 7 1 8 13 14 15 16 18 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 039B008300000002 > 101.9685 > 30.451 > 10816530 23 17202476874408393726 1100329 8 18265338485359607116 11115154 58 17122505103133450455 11513181 2 18202573886364604127 11578080 2 17844811576440997824 11582403 64 15510749390583343988 12422481 6 18259701194611787571 12596602 18 17775568628859087025 12788726 201 17616825769688297052 14020679 6 17774432914466832409 14363568 33 17979348669266551878 14464042 87 18122890178001317294 14537116 161 10303817562634424465 14840074 17 18186804703061045749 14863182 85 18263661609582749871 14955137 171 17909547251629658578 15297060 5 18201714094272770122 15324884 4 17754146732219804636 15419008 42 17752753638382066165 15475509 84 17610354005730587843 16067690 210 17060340716868242593 17138139 8 18057878246717394687 19301679 30 17895493440602091401 19438510 23 17059191813633462528 1979834 28 18335708195772673489 20511986 3 18341043044066804905 21197605 99 18115886250900028035 21315764 21 11743537921444064483 21315764 371 18131078129935210419 22079108 93 18130786780306972601 22956985 138 17825388470907299682 23558518 356 17688876757782239420 244849 19 14202771655219231764 392239 28 18200008708440237496 427121 178 18343579647119329784 4340502 62 18272090508666087761 465052 167 17385729101212622960 469060 322 17750218352555283063 563151 248 17632286835873584262 58260988 647 17129607656501576766 59755656 520 18343297085631931164 6287921 2 17913492342025284263 6438718 38 18270396238905334278 6523845 18 18409731738571604836 7064713 232 18412543223398746649 > 577.71 12.03 3.91 2.11 16.66 4.62 0.19 -5.56 9.02 -1.83 -0.97 -0.71 -0.82 -0.35 > 1231.9 > 324.8 > 2 5 10 $$$$