40075306 -OEChem-05062400353D 50 53 0 0 0 0 0 0 0999 V2000 1.5275 -2.6736 -0.5140 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4381 2.1544 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 1.5310 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1511 1.8434 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5629 0.0829 0.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -0.7798 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.1821 -0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 -1.9312 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 -1.3249 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -0.7839 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 0.3552 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -0.7767 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 1.5317 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.4018 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5835 0.9816 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 1.5476 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.4432 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9788 0.4224 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.0406 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.8550 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -2.2110 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -0.1626 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -0.5234 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 0.8720 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -3.2281 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 0.1506 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 1.5462 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 1.1855 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0517 1.4233 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -2.7760 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -2.2557 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2987 -1.8581 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 -1.3552 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -1.6775 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 2.4347 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 2.4687 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1497 0.0998 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1271 -0.4148 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7107 1.1990 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -1.6131 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -1.3199 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 1.1652 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -3.5735 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -4.1032 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -2.8227 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3429 -0.1790 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 2.3512 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9443 2.0529 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3768 0.3882 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6303 1.5858 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 40075306 > 0.8 > 1 19 13 7 11 20 21 18 8 12 22 6 9 5 10 17 14 4 3 16 2 15 > 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.09 15 0.57 16 -0.15 17 0.54 18 0.06 19 0.44 2 -0.57 20 0.17 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.48 6 -0.49 7 -0.57 8 0.14 9 0.3 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 7 19 20 21 rings 5 5 8 9 10 11 rings 6 10 11 12 13 14 16 rings 6 22 23 24 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0263802A00000001 > 94.3961 > 40.684 > 10 15 18409164424572928930 10050765 1 18124035633278905888 10165383 225 18343299289292934912 10319688 140 16701192867464931614 10835480 77 18409446956296178229 11135609 187 18340206298385035819 11181472 205 16271099094898359689 11315181 36 18060140943116005345 11408170 108 14707473760715439888 11638347 137 16370720423068497984 11719270 70 18412261714458482066 11724838 91 18261110811922001846 12516196 113 18273215275160149329 12645989 146 8862651388113798099 12838862 33 18271230695226791288 14118638 360 17632302228666776321 14294032 229 17987512783742309574 14461889 52 18335143115668818322 15419008 145 18040985221425511604 15840311 113 18041282158642937772 15890870 6 18412546553117005660 16989713 51 17773590727784887455 16990366 60 17977668607316213606 17093844 174 17967816046995729313 18335252 98 18410860975541825499 18608769 82 18341048613742556714 19315958 150 18412268303259918175 20157964 124 18409731725486554438 20554085 129 17846205684482161442 21130935 74 18340211782916653507 21150785 3 15913326896795474373 21365058 27 16128661868149674431 22149856 69 18270700696104177531 22224240 67 18409447016515377994 23559900 14 18410853279287381361 24771293 8 18335143081161406269 24771750 20 18046921647063416541 3004659 81 18115313267655076343 335352 9 18409445891956607181 335507 130 18337676425071887111 34797466 226 18060145301400080559 4073 2 18260274053171468067 4325135 7 18408042917979539884 4340502 62 17530964683590586770 45377200 153 14835828643539034821 4625314 4 18409731772430436406 4874694 18 18333446547768238347 5104073 3 18338241440245305666 5758199 1 18202284719000400666 59682541 35 18339080492192273778 6201320 215 15141500473873746615 636775 72 18338234869916591609 99344 41 18334294266478720167 > 568.1 27.98 2.53 0.88 4.6 1.44 0.04 -13.68 3.87 -1.9 -0.45 -0.98 -0.01 1.55 > 1229.379 > 315 > 2 5 10 $$$$