91518 -OEChem-03182423113D 52 55 0 1 0 0 0 0 0999 V2000 -0.1987 1.8658 -2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 2.4504 0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.7344 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 1.6937 2.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -2.2549 -0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 -0.3249 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 -3.8103 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -0.0063 -0.7904 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8578 1.3596 -1.3504 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9318 0.0927 -0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0259 2.2448 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6345 -0.0743 0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6092 1.6227 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 1.4019 0.6734 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9425 1.2809 0.9119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6291 -1.1521 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 0.3394 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -1.2307 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 1.7491 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 0.5168 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 1.4016 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -0.7856 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 1.8706 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -3.5156 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -1.5019 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -4.4991 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 3.2274 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.6147 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 0.8150 -3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 2.4888 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 1.6412 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 0.9578 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -1.1497 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -2.1309 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -1.0837 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 1.2574 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -0.4615 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -1.4742 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -1.1712 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 2.4040 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.9464 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 -0.4591 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 1.0826 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 1.0132 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 2.4945 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.4620 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -2.5248 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -0.9631 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 -1.5408 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -4.1989 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -4.5555 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -5.4882 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 91518 > 0.8 > 1 3 2 > 27 1 -0.3 11 0.38 12 0.28 13 -0.05 14 0.28 15 0.42 18 0.28 19 -0.29 2 -0.56 20 0.14 21 -0.28 22 0.66 23 0.14 24 0.66 25 0.06 26 0.06 29 0.1 3 -0.43 30 0.1 4 -0.68 40 0.15 43 0.4 5 -0.43 6 -0.57 7 -0.57 8 0.09 9 -0.04 > 6.4 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 6 10 15 17 19 20 21 rings 8 2 8 9 10 11 12 14 15 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0001657E00000001 > 95.7295 > 40.613 > 10064457 181 18053668258815955970 10863032 1 18269843016899831265 10906281 52 17386017186486776789 10948715 1 15625955294917433065 1100329 8 17910388729668198763 11578080 2 17971483900667228853 12930653 34 18412826863065757721 13140716 1 18051977218828150859 13149001 5 17540236662624314583 13583140 156 18129661894038954545 14178342 30 18192445262674460675 14223421 5 18336261228377465930 14787075 74 17772188871342873945 14790565 3 18267591397190312585 14863182 85 18193859221526554975 15209289 33 18272089465284050712 15664445 248 17677349271738837165 16945 1 18337956795925491273 18915476 22 18266437854904796127 19591789 44 18341897389891570094 200 152 15430304876040723488 20028762 73 17697323171984920839 20600515 1 17977100494077470180 21285901 2 17894897526410254527 21330990 113 18336269023790645992 229495 10 18268690767420966293 22956985 138 18114733820869928706 23419403 2 18119808006754067149 23557571 272 17604148121320643029 23559900 14 18115026281881358190 2818148 4 17982753886546613402 298252 57 15697449956234264076 3380486 77 17257030286171089026 3797600 57 17275112738257976651 392239 28 17985555686982146027 465052 167 17386850689145867403 469060 322 17972292265093816799 6442390 28 18270125737501083474 70251023 43 18194386798435671511 7097593 13 17908999707159172691 81228 2 17471271321124011698 9981440 41 17762567990113204928 9999458 23 18199473344951092009 > 493.98 6.4 4.07 1.95 2.05 6.13 -0.84 -0.56 3.1 -2.76 -0.08 0.81 -0.85 0.81 > 1057.729 > 268.1 > 2 5 10 $$$$