56351946 -OEChem-04252410493D 49 51 0 0 0 0 0 0 0999 V2000 8.1343 -0.9492 2.3355 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 2.4187 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -2.2044 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9077 0.2449 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -1.8055 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0005 1.7422 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 0.1350 0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 0.4405 -0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5794 0.2833 2.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 0.2866 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.3275 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 1.2452 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5398 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -0.8472 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 0.8503 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -1.1146 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 0.4026 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 1.5774 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -0.8098 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.6270 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -0.7175 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.1714 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -1.0580 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 0.4751 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -1.5871 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -0.0712 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 0.7984 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 -1.2638 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6685 -0.2477 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8004 0.7069 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 -0.5467 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 1.2027 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 2.4631 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -1.8017 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 1.1975 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0397 1.2823 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 2.5292 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -1.7605 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 1.3659 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -2.1100 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 0.8894 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 1.1725 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 -2.5229 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 1.7268 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8188 -1.9802 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0883 -1.2267 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0670 -0.3158 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3913 -0.5786 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3769 0.8278 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 30 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 56351946 > 1 > 1 50 47 32 24 58 11 25 38 59 5 36 40 12 7 13 16 57 28 48 10 41 27 44 51 49 56 42 45 31 22 20 4 35 29 3 46 33 6 30 34 26 53 9 17 37 39 43 54 52 14 8 15 2 21 23 55 19 18 > 43 1 -0.37 10 0.44 11 -0.14 12 0.57 13 -0.15 14 -0.15 15 0.29 16 0.77 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 0.03 22 -0.14 23 -0.18 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.34 3 -0.57 30 0.57 33 0.15 34 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.57 6 -0.57 7 -0.42 8 -0.55 9 -0.8 > 9.6 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 1 7 12 15 16 rings 6 11 13 14 17 18 19 rings 6 21 24 25 26 27 28 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 12 > 035BDCCA00000001 > 75.9505 > 45.68 > 10 15 18412539951461816332 10299344 5 16588021320864909342 10533779 1 13181867391564874274 10533779 47 18040719130024156163 11135926 11 17968086526545789823 11211813 74 15482667992316493394 11315181 36 13542466480278261775 11408170 132 11383850259229110370 11456790 92 18260272949823763249 11534866 41 16226044466692970154 11607047 141 17417814977570004110 11638347 137 16298386859674242731 11719270 70 18408884036661222950 12089408 11 17676209100278044911 12592606 108 12107788510497505927 13008946 113 18047468109407898116 13553643 46 18059855065134133513 14202775 3 14634878557147149097 14251764 18 18113615707379311110 14344974 52 16558745733829457109 14359421 15 15647883810106337522 14444916 359 15213017155087263051 150020 25 11239997879990560924 15247644 1 14417851440664343057 15419008 145 18040988501925841004 15604295 49 16056879118302367993 16991971 28 11169916074051610423 1754908 1 18408885169746196547 1754911 235 12535628284442823201 1818759 1 12684813308250716049 20105231 36 13262393358426445952 2026 5 14924764737611904792 20812841 46 18411134728251318306 21057603 238 16517920716350568046 21095086 128 14273455886129555841 21360443 126 12607400018606779924 21362267 2 14548441514626575587 21362267 313 17845661335098363443 21792934 111 18342454833443716868 21927370 108 14273738439707749823 232437 2 14201119012212451225 23576562 1 11527362949086513387 3178227 256 18113900472511862846 3711267 37 17632028485639183313 4073 2 17459197437367280818 437795 160 17845929740943494231 45377200 153 12901841527422714841 4760202 170 15841545284645231505 59520757 100 16662871550295476876 636775 72 17846223229344645825 > 576.95 37.91 1.74 1.63 50.15 0.05 0.99 6.18 24.24 -2.64 0.14 -1.39 0.26 -0.46 > 1221.035 > 323.5 > 2 5 10 $$$$