52330351 -OEChem-04252404573D 41 43 0 0 0 0 0 0 0999 V2000 -4.3058 1.3596 -0.4762 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 1.1252 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.6052 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.9850 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.0551 -0.6017 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -1.9099 -0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 3.3523 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 2.3049 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 2.8069 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 1.1414 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -0.2883 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 -0.8865 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 2.2103 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 -1.0003 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -2.2455 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 0.4935 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 -2.3439 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -2.9604 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -0.5569 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.9210 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -1.1796 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 0.2980 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.7522 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -2.0640 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -1.3910 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 4.1699 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 3.7893 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 1.9151 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 2.8005 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 2.0501 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 3.6136 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 -0.5255 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -2.7367 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 -2.9132 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -4.0063 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 1.7382 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.0009 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 0.6424 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -2.2713 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -2.9798 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -1.7901 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 25 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 52330351 > 1.4 > 1 8 24 21 16 17 31 11 29 55 53 34 32 59 5 57 41 22 40 27 6 39 56 48 37 19 2 12 30 28 51 62 52 20 50 10 38 18 26 42 33 3 61 35 47 14 7 15 45 43 49 44 9 58 36 46 13 60 54 4 23 25 > 31 1 -0.08 10 0.2 11 0.04 12 0.23 13 0.66 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 0.28 25 0.48 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.57 6 -0.56 8 0.18 9 0.06 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 5 10 11 12 rings 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 031E7F6F00000001 > 60.4336 > 35.595 > 10076449 9 17917718994478503830 107951 10 17908414763105912437 10838868 158 18264509320464712626 11135609 12 18411986836387579328 11828532 37 17679027256081766675 12166972 35 17894356592036919798 12633257 1 18339652226007774003 12643181 29 18335130943330015763 12645989 146 18341895250523837551 13402501 40 18341891874947710359 14117953 113 18342177778537136663 14251757 5 18186526509555699186 14251764 30 18409168830834958018 14341114 176 18411420656576514371 14363568 33 18125161790525538512 14420673 8 18408609167264734963 14790565 3 17258212398653041760 14866123 147 18339081476642013937 15352361 1 18409445925303352697 15361156 5 18272643520055098293 1813 80 17385998537965572541 20403669 9 18335979857044440459 20775530 9 18334568092582997915 21033648 29 17846200164193483307 21344244 246 18042136508836471492 221490 88 18343295943176048256 2297311 6 18335706030882361423 23379529 103 18336829791858424554 23557571 272 18410015407664797343 23559900 14 18337666430055033852 3004659 81 18040152937348956412 329604 57 18408891737236222116 437815 12 18342735230816023097 508706 21 18335687348338847151 5104073 3 18129652007809651872 54583773 228 18408611354204831486 56633871 153 18200593726115467087 57307002 85 18340220600299765918 59755656 215 18339078181684880822 6823239 73 18410006671553689457 > 490.77 13.31 3.66 1.18 7.92 1.33 -0.06 -10.71 1.34 -2.71 -0.12 0.27 0.07 2.31 > 1042.78 > 274.1 > 2 5 10 $$$$