60188431 -OEChem-04192422173D 81 85 0 1 0 0 0 0 0999 V2000 -7.7148 2.2350 0.5372 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 1.1478 2.0093 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 2.4008 0.5446 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 0.2087 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.3486 1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -4.7681 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -2.2953 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -0.1166 0.0185 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6186 -0.7792 -1.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -1.8852 0.2133 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5506 -0.3472 0.3062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0467 -2.2539 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 0.0185 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -3.3378 1.6638 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4260 -2.5404 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -0.4261 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 -1.3733 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 0.9578 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 1.5886 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 1.7127 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 1.4456 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 2.0085 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 0.3336 -2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -4.2249 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -2.7071 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -0.2962 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 1.0509 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.1397 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 2.1453 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 2.7278 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3955 -0.5087 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 2.7122 2.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 0.4362 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 2.8518 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 2.8469 -3.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 3.1315 3.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 1.7167 -4.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 0.3513 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 -1.5845 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5409 0.1356 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5700 1.5098 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 -1.8004 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4904 -0.9403 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -2.3115 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 0.0576 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -3.2514 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -1.5484 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 1.0230 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -0.6522 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.9663 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -3.5838 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -2.5787 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -2.0214 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 2.1961 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 1.7688 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -3.7032 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -5.0590 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -2.2775 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -3.4742 3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -1.9244 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -1.1970 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 0.5322 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 1.2116 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 1.9720 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 0.9297 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -2.1745 -2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -2.8129 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -2.4331 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 1.9280 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 3.6190 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 2.9436 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -0.4377 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 3.1795 3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 3.8330 -3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 3.6780 4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 1.8311 -5.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -5.3409 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -2.2710 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4063 0.7921 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3539 -2.6392 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3060 -1.1088 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 38 1 0 0 0 0 31 39 2 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60188431 > 1 > 2 60 31 50 23 55 5 54 57 37 3 52 38 6 58 10 9 36 4 22 32 56 24 7 28 27 39 41 20 11 49 47 44 53 19 43 59 46 30 33 16 26 40 45 18 29 8 34 35 15 51 48 14 1 17 21 13 25 12 42 61 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396670F00000002 > 130.3609 > 50.837 > 10675989 125 18260556644786869660 10721379 63 18272932704655652978 11093857 51 18188782759282174206 11115154 58 18128267688147609846 11331351 85 17766270977550595602 11505856 67 15436548087925671390 1200032 147 17096103501251625668 131258 38 18121204386447587362 13617811 41 18261948652694279901 14068700 675 18122064196430874362 15001296 14 17846778507995755689 15082195 135 18040991822372904293 15183329 4 18059853961775027421 15799311 1 18413107256517545283 16096371 109 16950552269126968411 20775438 99 17059494183166943918 21814621 53 14548742760287015379 23522609 53 18267325166012390721 23559900 14 17749670701386588275 25223398 141 18189888717271694061 34797466 226 17275105076621785095 3552219 110 18047183061250097170 376196 1 17271427313190610912 394071 54 17167587098437400637 513532 50 17703792548220596348 5951187 136 17917426579444727816 6677587 24 17531819063932936796 9849439 229 18118116107398561456 > 830.55 17.63 4.53 3.92 47.43 3.68 -2.08 -7.43 -6.47 -6.11 2.37 -7.39 -2.73 -2.63 > 1801.152 > 456.6 > 2 5 10 $$$$