2288295 -OEChem-03282405363D 41 43 0 0 0 0 0 0 0999 V2000 -0.0274 -0.2038 0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 1.7764 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 4.0792 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 0.7320 0.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 2.8808 -0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -0.4472 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -1.4926 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 0.7178 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 1.9358 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 1.7836 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 3.0702 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -2.4649 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -1.4782 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 2.0152 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -3.4363 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -2.4497 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -3.4287 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 0.9719 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 1.0647 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 0.0308 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.9255 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 0.0339 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 -1.9050 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 -0.9455 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2440 -1.9149 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -0.8710 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.1539 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 3.6405 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -2.4928 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -0.7273 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 2.8968 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -4.2003 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -2.4449 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -4.1858 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -0.0010 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.9723 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.9432 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 0.7815 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 -2.6557 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -0.9534 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9898 -2.6765 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 2288295 > 0.8 > 1 4 6 5 3 2 > 39 1 -0.57 10 0.69 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 5 -0.49 6 0.44 7 -0.14 8 0.62 9 0.03 > 4.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 20 21 22 23 24 25 rings 6 4 5 8 9 10 11 rings 6 7 12 13 15 16 17 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 0022EAA700000001 > 79.938 > 35.522 > 12107183 9 18126861400196549929 12596602 18 16128079135972844027 12623949 98 18060144210715965702 13009979 54 18130234761446311761 13402501 40 18411139095880513711 13533116 47 18130784590590712875 13911882 115 18336828683767392427 13955234 65 18131062788138209312 13989917 61 18267025140898355527 14251740 57 18343581836914379599 14681488 357 18411423886344720991 14863182 85 18336547222235135908 17492 89 18412544301994570633 17909252 39 18412269415255125128 193927 3 18341050731356612483 1979834 28 18341322409375953216 20028762 73 18052818344922933407 20645477 70 18261667173126669617 21033650 10 16733827467720051861 21197605 99 17902796593647888387 21279426 13 18261382318601437013 21307412 95 17837490756823095821 21344244 181 18126307439657288492 21344244 246 18338529573628834126 221490 88 18339642239744502474 23424784 1240 18117006670565926467 23559900 14 18335695057889747113 239999 70 18187921815464606016 3089732 80 18410296887232517295 314194 84 18200867478782501781 3421961 26 18412825776380496041 4280585 95 18190173495140883354 46194498 28 18334011713486310975 5309563 4 18340205180939457142 6669772 16 18124326157978972572 6823239 73 18335415738327086955 9709674 26 18187364393830446307 > 486.92 13.57 4.52 1.12 19.51 1.1 -0.05 -11.79 0.94 -5.33 1.6 -0.26 -0.28 2.1 > 1058.624 > 261.5 > 2 5 10 $$$$