52518011 -OEChem-04192417513D 51 53 0 1 0 0 0 0 0999 V2000 -0.6029 -0.6062 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.4160 2.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -0.9269 0.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 1.6276 1.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -2.1980 0.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -0.0707 -0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6191 -0.5810 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 1.3856 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -1.1297 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -1.5584 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -2.0526 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.1651 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -1.4658 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 2.3757 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -0.6340 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -1.9348 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 -1.5189 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 -1.7321 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 3.6995 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -1.3559 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 2.9264 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 -0.6301 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 3.9887 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 0.3007 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -0.5404 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 1.3212 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 0.4802 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 1.4110 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 -0.1109 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -2.3365 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.0475 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -0.8157 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -3.0482 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -1.6338 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 0.5155 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -1.7997 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 2.1424 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -2.9383 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -0.3119 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -2.6243 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -1.8845 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 -2.6402 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -1.9988 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 4.5045 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 3.0981 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 5.0132 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 0.2424 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -1.2584 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 2.0463 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 0.5506 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7352 2.2058 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 52518011 > 1.4 > 2 20 48 10 33 72 62 39 58 74 53 56 26 35 36 63 1 70 8 22 41 37 25 81 54 82 77 42 57 64 9 12 23 50 67 80 34 31 69 7 17 30 83 68 79 14 52 24 38 45 59 21 51 44 27 71 11 6 49 32 19 28 4 3 43 47 76 73 16 29 40 78 60 18 5 66 75 55 13 46 65 15 61 > 43 1 -0.57 10 0.3 11 0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.2 19 -0.15 2 -0.57 20 0.57 21 0.16 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.62 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 0.59 7 -0.14 8 0.17 9 0.57 > 9 > 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 22 24 25 26 27 28 rings 6 4 8 14 19 21 23 rings 6 7 12 13 15 16 17 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03215C7B00000002 > 80.9726 > 35.522 > 10763959 59 18410575097690418689 10815517 723 18055931904334787801 11089746 13 18334851745039847951 11421498 54 13407065986276225390 11545043 162 17895203254666404315 11595378 159 14707193406434587735 12166972 35 17560798831597052657 12616971 3 17417542401363928139 12664476 115 18113902667814995033 13590594 115 18271808990755768752 14040221 97 18117277172054637756 14295345 954 17702948024326998317 14347329 18 17167861950453058693 146900 427 11530480060293240182 14848178 96 18335132146617613065 15003188 100 18410848902414772959 15183329 4 18335703801994996259 15238133 3 17530954787605648018 16988056 13 18411134770806216324 16994733 274 15936702561821490428 17857418 61 15267060320351094255 17868525 174 18334569157597705024 18365409 1 17697336022495519496 20238998 120 18343024381200413960 21033648 29 18041558143764616377 21223535 225 18198903618109399085 21279426 13 18334860523672977999 21709351 56 18412543245306645607 21859007 373 18260535727968719884 21968339 14 17631725114122716400 22224240 67 8358247138710552294 22393880 68 18335135432135868811 23559900 14 18412824702944867971 3009799 131 18411421696280450706 4015057 19 18201439237650602643 4339292 15 17915192222448690310 4340502 62 10953461825603570602 437815 12 18341336613069956884 44317340 157 18058729243047325995 508180 173 18336830792886868633 508706 21 18334011662490645785 550186 83 16226033518468060157 6086070 43 18335412478679368691 6328613 192 17894639179257231356 6823239 73 17603864541551812917 7471813 234 17704080594217461672 > 549.55 16.39 3.55 1.82 16.11 4.32 0.19 -2.76 6.79 -3.36 -0.74 0.82 -0.11 2.68 > 1173.749 > 301.2 > 2 5 10 $$$$