11837070 -OEChem-04232414133D 47 49 0 1 0 0 0 0 0999 V2000 -4.6758 -3.0060 0.3863 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 2.6905 -1.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 3.8635 0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 0.4510 -2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -2.2926 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 3.6750 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -1.7453 2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -0.1154 0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -0.9842 0.7949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.2832 0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9290 1.7614 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.6565 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 0.9468 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.4752 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 1.3951 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.0308 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 0.1495 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 3.2002 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 -1.4382 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -2.5766 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -0.3963 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -1.7594 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -1.9053 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -1.5712 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 2.9414 -3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -2.2408 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 5.2896 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -3.0529 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -1.4007 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 1.9240 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 1.2574 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -2.7014 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.2103 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -3.6388 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 0.2933 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -0.8884 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 2.3718 -3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.6877 -3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 4.0076 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -2.1327 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 5.5881 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 5.6999 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 5.6771 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 -3.6716 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -1.9929 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 -0.9655 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8107 -0.6361 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 11837070 > 1 > 1 47 29 11 50 34 51 5 6 27 26 44 12 45 38 39 13 18 40 17 48 33 35 30 37 42 23 49 31 19 7 24 2 25 16 9 32 43 41 36 8 3 22 21 20 15 4 28 14 46 10 > 37 1 -0.08 10 0.57 11 -0.12 12 0.1 13 -0.14 14 0.44 15 0.66 16 -0.15 17 -0.15 18 0.71 19 0.65 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 -0.05 24 -0.15 25 0.28 26 -0.15 27 0.28 28 -0.11 29 0.28 3 -0.43 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 44 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.43 9 -0.49 > 8.4 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 1 23 24 26 28 rings 6 12 16 17 20 21 22 rings 6 8 9 10 11 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00B49E8E00000001 > 89.6763 > 40.601 > 10411042 1 18340488958071652451 10930396 42 17756669239675000240 11045515 52 18334287686900286599 11101153 10 18335711572381852756 11115154 58 18339909482022670279 11552529 35 18267020549308095544 11578080 2 17560220501619004665 11763715 3 18340782502148752644 1200032 147 14491850678396502143 12160290 23 17899966145532130769 12166972 35 18263361559068500615 13004483 165 18270667723524428307 13134695 92 18267584800362346381 13544653 18 18410856598342390418 13583140 156 14405186118921607226 13681431 1 18116433824347847929 13690498 29 18127996130160715494 13757389 114 17978531736337439260 13782708 43 18200597995872459598 13911987 19 17541114481052449268 14068700 675 18411416236875896574 14508225 48 18341603841587353433 15131766 46 15651613468398650718 15219462 58 17614308953761355427 15849732 13 17970359126685330421 16087824 20 18196373625059172025 17357779 13 18261384572436173070 1813 80 18059022799102804983 20101258 96 18343301448743665288 20600515 1 17896021295248187032 21120745 212 18339934735776574260 23419403 2 17394960695434257721 23559900 14 18340760464782554232 255183 313 17985847929858508465 283562 15 18334854970713456946 3380486 145 18341345392009438441 46194498 28 17533768575627758119 463206 1 18266459987088530771 5080951 261 18045479938537845834 5081480 168 17168145689204660319 5969126 39 18412821374588040122 6823239 73 16372116914463095335 7471813 234 18269837678313075691 77188 2 18341610477038000033 81228 2 18115307769737793480 > 555.48 10.06 5.64 1.9 8.1 8.1 -1.25 -16.12 -1.19 -1.45 0.21 -1.55 0.92 -1.05 > 1190.073 > 309.5 > 2 5 10 $$$$