54748511 -OEChem-04172423003D 56 59 0 1 0 0 0 0 0999 V2000 4.3733 -3.0382 -1.4216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 1.3559 2.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -2.8073 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 2.3366 2.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 2.8129 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 2.6959 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -1.1241 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 2.4517 0.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 1.9061 -2.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -2.5395 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 1.6727 -2.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -0.6509 1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7868 -0.8417 0.5462 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6630 -1.2537 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.8885 1.1865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1408 -1.0857 0.8526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8017 -1.4038 -0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9203 0.6465 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 1.3691 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 1.5070 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -0.7436 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -0.5185 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 1.3233 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 0.8579 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 0.5928 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.2389 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -1.4368 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 -3.1657 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 -2.9212 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 1.1805 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 1.5289 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -0.8318 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 0.4752 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -0.9623 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -1.3054 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -0.8773 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -2.3363 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 -0.6629 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -1.8643 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 -1.5662 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -0.1973 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 2.3267 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -2.9138 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -3.1367 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 -2.8007 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -4.2435 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 -2.6361 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 -2.4921 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -4.0083 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 3.1784 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 3.0649 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -1.3580 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 0.9333 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 1.3491 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 2.1198 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 2.6663 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 54748511 > 0.8 > 1 2 > 39 1 -0.18 10 -0.81 11 -0.8 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 0.18 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 0343655F00000001 > 122.2538 > 81.331 > 10165383 225 18115311051921190253 11115154 58 17559654185024165109 11488393 25 16163306629633314851 11578080 2 18040719121808377998 11640471 11 15575258910195111757 12788726 201 17129582328668131225 131258 38 14756141748543189095 13140716 1 18057626290454725914 13224815 77 17489874804293781178 13402501 40 18339365287448041179 13583140 156 18409449180936594654 13911987 19 18057045928920534120 13944108 23 16240095941417331261 14040221 97 18049445035308445500 14251757 17 18409445873573893058 14294032 229 17023457548513308949 14840074 17 16988288671663829100 15324884 4 17980173586407590657 15463212 79 17385997330937175035 15484559 13 16329378493126427169 15961568 22 17388259215223847844 17349148 13 18201439138982256080 17492 89 18200609007720031742 1813 80 17680447812140102187 19958102 18 18114458981395786223 200 152 17704349952880433161 21033648 144 18410576146068841924 21033648 29 17894632522158350324 21033650 10 17313111795963867740 22182313 1 18196919183455349705 22393880 68 18259701173284988226 23557571 272 18114183085512443027 23559900 14 18339923698016662898 238 59 18058707200394675733 3380486 145 17981337990458845691 350125 39 18269568293690506608 4015057 19 18270961228899246290 4098825 35 18342171129880139829 46194498 28 18189052164878855197 469060 322 17605019029388537051 508706 21 18113332020409884583 5104073 3 18131080294810140426 5283173 99 18259981569823604166 57527295 17 18057864915085802727 6086070 43 18187356598570435102 9709674 26 18271819964797798834 > 624.08 10.96 3.49 2 6.96 1.1 0.68 1.87 3.48 -1 -0.44 -2.35 -0.65 3.5 > 1372.914 > 333.9 > 2 5 10 $$$$