726893 -OEChem-10101915483D 41 43 0 0 0 0 0 0 0999 V2000 3.3043 -0.5412 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 2.9625 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -1.2182 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 0.6075 0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -0.5139 0.8246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 0.9133 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.9212 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 1.5493 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 1.4366 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.0927 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 3.0846 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 2.6046 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 0.6887 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 3.4286 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -1.0181 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -0.1081 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 -2.1939 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 -0.3556 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.4162 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 -1.5370 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 -1.4052 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -2.6308 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -2.7604 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -3.5909 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 1.0104 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 2.4585 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 0.1905 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 3.7314 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 0.4685 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 1.2157 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 4.3412 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 -2.8771 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 0.3012 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 -3.3084 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -1.7924 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 3.7992 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -2.6959 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -1.9669 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 -3.7184 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -4.5077 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -3.5024 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 36 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 726893 > 0.8 > 1 25 83 30 31 74 11 76 69 21 85 63 86 24 33 59 44 38 26 51 75 70 56 17 32 82 53 68 57 39 34 64 67 50 58 54 72 55 40 14 66 43 87 6 45 62 79 77 47 4 84 52 36 28 35 27 12 73 78 18 23 3 5 46 19 81 29 61 80 15 22 60 71 37 10 2 13 65 41 16 9 48 8 20 7 49 42 > 34 1 -0.43 10 -0.15 11 -0.15 12 0.08 13 0.28 14 -0.15 15 0.29 16 0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.71 22 -0.12 23 0.14 24 -0.3 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 0.86 40 0.15 41 0.15 5 -0.71 6 -0.71 7 -0.14 8 0.14 9 -0.02 > 6 > 7 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 6 15 16 rings 6 15 16 17 18 19 20 rings 6 7 9 10 11 12 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000B176D00000001 > 66.4295 > 35.7 > 114674 6 18410852196380876442 116883 192 18333723633024667157 12403259 327 16558186162807295505 12596602 18 16127807616286915147 13402501 40 18410009961920916970 13533116 47 18058731433153684075 13544653 18 18272932738846618209 13583140 156 16988265556350926337 13631057 29 18268436729323453438 14863182 85 18266741479603338988 14866123 147 17908990907187784705 15352361 1 18411420579235662198 15420108 30 17112958120672939616 15422964 175 18411411809070718836 15475509 8 18265332816450948317 15635459 17 18410571790687297114 15664445 248 18114459041598999488 15848702 151 18410007780182590385 15927050 60 16968577976486742068 17492 54 18043552692576103028 17818456 19 17845667949722539945 1979834 28 18196930183029800280 20403669 9 18335695044303303426 20645477 70 18190735530313600425 20775438 99 17689955039560108447 20775530 9 18267032656636877710 21033650 10 16951123954669362020 21285901 2 18187634834282182677 21307412 95 18196370316952432045 2215653 11 18410002256960194751 22182313 1 18266999739896660424 23466295 7 17838069104445554874 23559900 14 18336540629291323481 239999 70 17970338424410045440 314173 41 18260264178655915425 338550 245 18052815042119820375 3421961 26 18341332274926173328 345986 75 17346602941288640914 38695281 34 17758965113984672684 404807 14 17840880573011238919 4280585 95 18261667100112232298 4463277 69 18343864441488536092 46194498 28 18042402611343916341 463206 1 18127967714266629599 5207 123 18410571790829552741 5309563 4 18412826880356182166 5326457 24 17844232146487592119 6443956 14 18410012169154077953 6669772 16 17908718568018612740 6823239 73 18336261323067233034 7808743 9 11311193504468209074 9709674 26 17971752426923937043 > 461.36 10.59 4.61 1.17 5.36 0.02 -0.06 -9.84 0.47 -3.71 1.48 -0.25 0.13 2.58 > 998.312 > 252.5 > 2 5 10 $$$$