5486829 -OEChem-04192419223D 52 55 0 1 0 0 0 0 0999 V2000 5.1003 1.9687 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 3.3989 -1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 3.1303 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 3.1202 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -5.0205 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -3.9060 1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -0.4787 -1.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.5635 0.6097 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 -2.5846 1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 3.5569 2.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.3069 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 0.5423 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.0656 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.6999 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -1.2794 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -0.1259 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 1.3451 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 0.3598 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 -0.7584 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 -1.5642 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -2.1062 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 1.8528 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 2.8441 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9536 1.5569 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -0.2537 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 2.3586 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -1.5154 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -3.1801 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 -1.0079 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 -1.6280 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 3.0345 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -4.0377 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 0.9138 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 1.2490 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -0.8070 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -1.4977 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -2.6251 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 -0.5173 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 2.4630 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 3.3107 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 0.2161 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -1.9994 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -3.8491 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -2.7298 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 -1.1115 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 -2.2097 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -3.3470 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 -2.6450 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 3.4697 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.1104 3.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 3.2599 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -5.5881 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 51 1 0 0 0 0 4 31 2 0 0 0 0 5 32 1 0 0 0 0 5 52 1 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 22 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 19 27 2 0 0 0 0 21 28 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 31 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 28 32 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 5486829 > 1 > 1 16 31 22 13 28 14 15 6 7 27 30 21 11 32 19 10 25 2 20 18 26 17 23 3 29 5 8 9 24 12 4 > 44 1 -0.57 10 -0.99 11 -0.2 12 -0.18 13 -0.05 14 0.09 15 -0.18 17 0.18 18 -0.24 19 -0.15 2 -0.57 20 -0.07 21 0.18 22 -0.14 23 0.33 24 0.65 25 -0.15 26 0.56 27 -0.15 28 0.06 29 -0.15 3 -0.65 30 -0.15 31 0.66 32 0.66 35 0.27 38 0.27 39 0.15 4 -0.57 41 0.15 42 0.15 45 0.15 46 0.15 47 0.4 48 0.4 49 0.36 5 -0.65 50 0.36 51 0.5 52 0.5 6 -0.57 7 0.03 8 0.03 9 -0.88 > 7 > 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 3 4 31 anion 3 5 6 32 anion 5 7 11 12 16 19 rings 5 8 13 15 18 20 rings 6 13 14 18 22 24 26 rings 6 16 19 25 27 29 30 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 0053B8ED00000001 > 51.7034 > 101.886 > 1100329 8 18188480415207357066 11421498 54 18341326773511144347 11578080 2 18053062294713168517 12236239 1 18342175617429653492 12293681 4 18127139794689509805 12553582 1 17988073525886530271 12788726 201 18272091638321185517 13009979 54 18270110219873861986 13140716 1 17902784503472711404 133893 2 17676500418908243924 13583140 156 17751655243013627185 14178342 30 18125429809427447250 15420108 30 17191783779909459561 17818456 19 18057604261293365408 20739085 24 18044946671197891440 20764821 26 12648506931115107072 21033650 10 17915769581178287372 21133410 230 16175105579053083432 23558518 356 18198911305625852007 266924 1 18411700997597742164 3380486 145 17465931675704539534 352729 6 18337392759287724554 6287921 2 18198904703997750518 7097593 13 17836083377533921867 > 603.41 8.16 5.43 1.91 2.51 2.22 -0.13 -2.04 1.38 -1.7 -1.84 -0.53 -0.83 -4.08 > 1339.031 > 323 > 2 5 10 $$$$