51572814 -OEChem-05062416083D 52 55 0 1 0 0 0 0 0999 V2000 -4.2757 -1.3404 0.5352 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 1.7627 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 2.0688 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 0.9545 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 0.7985 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -0.1246 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 0.2798 1.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 -0.1293 -0.8318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0306 0.4861 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -1.5246 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.8837 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -2.1558 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 0.9235 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 0.2725 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -2.3127 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -3.5302 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 1.2274 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 0.5507 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -3.6754 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -4.2825 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1693 2.3238 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 2.6115 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 0.4119 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.0938 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.8599 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 0.6720 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 0.2237 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 0.9901 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 0.6084 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 0.0721 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -0.6962 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -0.2003 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 1.3814 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 1.1977 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -0.5011 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -1.8956 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -4.0365 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0780 0.7234 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -4.2603 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -5.3437 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1018 2.8397 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -0.0474 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 3.3494 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -0.2567 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 1.1311 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -0.0257 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 1.3686 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 1.5687 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 -0.1213 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -0.0759 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 -0.8819 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 0.7631 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 11 2 0 0 0 0 4 18 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 51572814 > 1 > 1 33 15 10 19 6 41 7 23 9 16 39 17 12 4 21 36 8 25 40 11 26 20 38 14 37 5 3 24 32 22 35 31 34 13 18 30 27 29 2 28 > 41 1 -0.33 10 0.12 11 0.57 12 0.1 13 -0.04 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.01 23 0.12 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.55 8 0.41 9 0.06 > 7.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 13 17 21 22 rings 6 10 12 15 16 19 20 rings 6 23 24 25 26 27 28 rings 7 1 6 8 9 10 11 12 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0312F04E00000001 > 102.4697 > 45.683 > 10050765 1 18122340443815278784 10165383 225 18410573964668683885 10369192 42 18333727988595973933 10411042 1 17833548282459114323 105312 117 18411695504682678207 10835480 77 18130783525555368408 10906281 52 18338233757287044307 12236239 1 17821722853916573544 12293681 160 17775279435852227379 12516196 113 9007051396598091977 12597179 24 18272931605181305567 12643181 29 18342176683504851406 13383668 90 17418087724677226317 13540713 4 17843392140788228616 13757389 114 18410291432813267349 14790565 3 18340199701167933409 14840074 17 17894906313433280813 15183329 4 18260823804478969620 15230672 131 18410011018894737426 15276724 80 17385716989737164892 15297060 5 18342460331038461227 15439362 3 18194965145951713751 1577012 14 17748823034256638184 15927050 60 18342166761725034495 16990366 60 10087049983095309389 16992610 120 18410300189645039388 1768 4 14346084161510347036 17980427 23 17603868918882850511 20505436 4 17894909624879531178 20554085 129 17987215790720983507 20721686 146 17313937499580249349 21315764 119 18412553111262814350 21360443 120 18336266752043330483 21781055 127 18129380393729589266 23559900 14 18129658750797763752 23576562 1 18189054372581963221 249057 3 18408886261026916780 3411729 13 18190454970660965075 4015057 19 16128086879450421051 4017518 198 18272373061674692558 4107672 100 18336270145051735158 5265222 85 18266463298771287026 5385378 56 18267302041607366843 5486654 2 18412820270686473681 58902169 19 17894918460434016868 59755656 215 18202001002140152854 59755656 520 18410845556529702367 6371380 46 18271795835460819625 7226269 152 18131914871090027513 > 587.8 21.57 3.54 1.36 33.64 4.75 -0.03 -15.74 8.25 -6.9 0.35 2.16 -0.28 -0.09 > 1255.481 > 325.8 > 2 5 10 $$$$