56593115 -OEChem-04252406283D 53 56 0 0 0 0 0 0 0999 V2000 3.9824 2.3126 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -3.4906 -0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -0.6429 -1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -1.1827 -0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -2.1635 -0.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -1.0015 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -3.2409 -1.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 1.2414 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 1.2748 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -0.0917 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 0.0665 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 -1.2770 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -2.3433 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.3588 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -1.3481 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -0.3790 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.1301 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 2.6433 2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -2.7046 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 0.3257 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 2.0471 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -1.1016 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 1.5310 -2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 0.3079 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 3.3651 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -1.1196 2.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 2.8489 -2.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 -0.4147 3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 3.7660 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 1.3639 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 1.2933 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 2.2037 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -0.1538 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -0.1570 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 0.0704 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 0.0893 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -1.3052 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -2.2143 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 3.5116 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 2.9163 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 1.8275 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -3.3232 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 0.8956 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 1.7700 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -1.6533 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 0.8300 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -1.4614 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7185 0.8567 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 4.0772 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -1.6796 3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 3.1603 -3.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -0.4281 3.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 4.7913 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 56593115 > 1 > 2 46 62 44 39 53 4 17 6 11 13 40 31 52 19 59 42 45 16 50 38 15 27 57 12 26 51 65 67 21 32 58 3 56 41 34 18 8 24 55 60 61 10 25 14 5 9 54 7 22 29 20 30 48 1 28 23 66 37 47 43 63 35 64 49 33 36 > 39 1 -0.56 11 0.3 12 0.3 13 0.64 14 0.75 15 0.11 16 -0.14 17 -0.14 18 0.28 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 4 -0.66 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 0.83 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.71 7 -0.71 8 0.28 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 5 5 6 7 15 19 rings 6 16 20 22 24 26 28 rings 6 17 21 23 25 27 29 rings 6 4 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8ADB00000002 > 99.0981 > 50.809 > 10165383 225 18199209380877449972 10675989 125 16033785727861427724 11115154 58 16698056210421619159 12422481 6 18334585607428456833 12633257 1 18130782387130013184 12788726 201 17314254213950946893 12988421 55 17914875743002265192 13583140 156 18042107779267101514 13965767 371 18341617048806993666 14081887 123 17676777461521221371 14114206 34 9870654034527758890 14142880 1 17915171536566672231 14468879 13 18191001461582283044 14840074 17 18117564156967590372 15840311 113 17916319243104028393 17974551 9 17390485429927581706 19309040 13 16414648197325948584 20600515 1 17385448713384663597 20764821 26 18059277774205328128 21049683 118 17101421576907662385 23559900 14 17532395087677519255 3187 122 18040439862882259293 3380486 145 18263351646315084525 35225 105 16664047988417527161 376196 1 17540780955292959436 469060 322 18119517984454820566 474 4 17775573022009529722 508706 21 17825953611119189140 5252454 2 18200592613871294528 57527452 28 14876336098688561361 6004065 56 18334303098081675715 81228 2 17320177163547895879 9981440 41 17977631295952617714 > 559.27 9.12 4.18 2.85 6.23 1.77 1.42 0.68 8.72 1.23 -2.24 -1.59 0.5 3.47 > 1206.549 > 304.7 > 2 5 10 $$$$