60191573 -OEChem-05042401323D 55 58 0 1 0 0 0 0 0999 V2000 -1.3045 3.4404 -2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.8138 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -3.6786 -1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.2069 -0.6868 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9429 -1.7847 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 2.2216 1.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 0.0314 -1.8898 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1092 0.2506 0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7547 1.1563 -1.7029 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7645 1.3904 -0.1765 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3929 -1.3466 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -0.7517 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.0520 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -0.1995 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 2.4351 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 1.4441 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 1.0371 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -1.1611 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 1.1420 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -0.2752 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -1.4967 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -2.9854 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 -2.7160 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -3.4357 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 2.9523 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 2.3613 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 0.1746 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 0.5484 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 0.8465 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 2.3411 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -1.3697 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -2.1159 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -1.7201 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -0.9613 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 0.0401 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 2.7848 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 2.2674 -3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 1.9417 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 0.9018 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 -1.6132 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -1.9724 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 1.8033 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 1.5585 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -0.6197 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -0.2972 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.9457 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -3.0327 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 4.2417 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -4.3547 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 3.8400 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 2.3320 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 3.2678 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 1.9625 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 1.8140 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 3.4215 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 60191573 > 0.8 > 1 4 7 12 6 5 9 8 10 11 2 3 > 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 -0.15 24 -0.14 25 0.3 26 0.3 3 -0.57 4 -0.81 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.47 6 -0.66 7 0.27 8 0.41 > 6.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396735500000001 > 72.7211 > 40.601 > 11115154 58 17984123032591715895 11552529 35 18341046411004875034 11578080 2 17486190507979440073 12160290 23 18338250309326287487 12633257 1 18334020462989242984 12788726 201 18195825165138055202 13004483 165 18191576656719820682 13134695 92 17623001713706556511 133893 2 17045958846936085869 13544653 18 17973719470231999086 14787075 74 18202273698188314909 15338160 23 18270970162626927296 16945 1 18200328691835124471 17980427 26 17483121435940051885 21731228 192 18194409887503822600 22112679 90 17823440329607212868 23419403 2 17836338803628921413 23559900 14 16662589195066012766 298252 57 16127238971106716633 35225 105 18265029393383961235 394222 165 17404268847289506861 4340502 62 18126300644681298937 469060 322 16298388002273116418 5104073 3 18337939165933665530 81228 2 18334300885102814894 9981440 41 17346019079709140782 > 502.52 7.06 4.2 2.38 14.19 1.13 0.41 -0.87 -4.26 -5.26 -0.03 -1.64 -1.23 -0.86 > 1072.535 > 279.2 > 2 5 10 $$$$