4174180 -OEChem-04192419093D 57 59 0 0 0 0 0 0 0999 V2000 -3.1691 1.7838 -2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -1.5105 2.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -3.0032 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 0.2966 1.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 1.9166 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 0.1344 0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -1.2302 -0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 2.9165 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 4.2176 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.8467 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 0.5434 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 2.3960 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 0.4036 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 0.8787 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -1.0177 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -1.6278 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -0.0016 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 1.5103 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 0.5349 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -2.5397 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 -0.2877 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 1.2420 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -0.9770 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -0.7086 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 2.8496 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -2.9514 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 0.7990 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -3.3385 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -3.6481 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 -3.4280 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 2.8751 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 2.7573 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 5.0224 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 4.5480 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 3.9204 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 4.4576 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -0.0597 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 0.1712 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 -0.6524 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 0.9511 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 1.9344 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 0.7821 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 0.4742 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -1.6428 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.9694 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 2.0057 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -1.9693 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -1.4820 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 3.3660 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 2.7481 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 3.4950 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 1.6391 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 1.0180 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 -0.0665 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -3.3927 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -3.9878 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -3.5201 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 3 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 4174180 > 1.4 > 1 18 59 55 38 58 28 65 62 68 43 49 9 37 60 67 40 46 44 23 17 66 54 33 56 41 61 32 25 29 3 14 42 50 26 52 7 27 10 47 63 57 4 24 36 21 12 35 20 19 30 34 45 51 13 16 22 53 64 15 8 39 31 48 6 11 5 2 > 37 1 -0.57 10 0.06 11 0.3 12 0.57 14 0.3 15 0.62 16 0.12 17 0.09 18 -0.14 19 -0.14 2 -0.57 20 -0.11 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.09 27 0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.57 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.54 8 0.3 > 10.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 3 26 28 29 30 rings 5 5 8 9 10 12 rings 6 17 18 19 22 23 24 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 8 > 003FB16400000001 > 65.9005 > 45.678 > 10165383 225 18201729431817112603 10190206 1 18337380617536017959 10369192 42 18269285582143418897 105312 117 18411420566234313301 10577160 183 18261379015671580658 11101153 10 17974855278570345692 11578080 2 18339653243694049334 12107183 9 18191294980301738250 12788726 201 18191290775027550035 13150687 139 18267589018020465383 13690498 29 18128816524152636039 13911987 19 18271805658393806393 13944108 23 17328294749805464565 13947920 24 18261935411541474447 14294032 229 18411986849910596353 14675019 173 18048601718938896587 14713325 29 18410292553647322151 15198563 99 18339634664055280407 15276724 80 18341895229449401279 15439362 3 18053950545625764606 17899979 129 17834958568924085149 17980427 26 17386838401102704403 21033648 144 18202562912780742576 21236236 1 18200881784928707370 21641784 216 18122636216885233239 21756936 100 17822295690905835402 23569914 2 17627184075814579424 255183 451 17336738389696156543 283562 15 18264480853373787459 2838139 119 18336261224304349992 3418910 222 17681566062436156924 376196 1 17827359874212913257 4046055 25 17910386526498338543 4058900 60 18053950545968967889 44249763 50 18340477959071883376 484985 159 15123509263618538079 5283173 99 18413106191011916208 59755656 520 17917163718808792715 6677587 24 17104206661620097069 7237137 82 18129387162366204554 7808743 9 18409443674498071849 > 578.97 15.93 5.28 1.56 29.12 0.27 0.02 12.65 -3.6 -10.78 -1.79 -1.49 0.15 0.87 > 1231.395 > 323.1 > 2 5 10 $$$$