66632163 -OEChem-04262402453D 52 56 0 0 0 0 0 0 0999 V2000 1.9621 -1.3751 -0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -4.0849 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 0.1640 0.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 1.3407 0.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -3.1436 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 5.9054 -0.3867 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.4135 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -1.3178 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -0.9227 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 0.9870 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -2.6919 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -0.8736 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -2.2797 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 2.0258 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -1.8026 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -3.5905 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -3.1599 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 0.1514 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 2.4681 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 2.5886 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -0.1603 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 3.4735 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 3.5938 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 4.0364 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.1979 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -4.5882 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -0.7168 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 0.2861 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -0.7520 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 0.2507 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 -0.2682 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 5.0678 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.1849 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 -2.7064 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -4.6585 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7039 -0.4048 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5973 1.1770 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 -0.3309 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 2.0387 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 2.2541 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -0.0121 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 0.6891 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 3.8075 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 4.0226 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -5.3056 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -5.1019 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -3.7775 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -1.0998 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 0.6910 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 -1.1569 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 0.6269 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 -0.2959 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 32 3 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 66632163 > 0.8 > 1 12 6 7 5 20 10 21 11 4 17 3 19 2 13 15 16 18 14 9 8 > 42 1 -0.36 10 0.23 11 0.31 12 -0.15 13 0.16 14 0.05 15 0.08 16 -0.15 17 0.08 18 0.26 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 0.07 25 -0.14 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 0.31 30 -0.15 31 -0.15 32 0.48 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.71 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.56 9 -0.15 > 5 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 14 19 20 22 23 24 rings 6 25 27 28 29 30 31 rings 6 5 7 8 9 11 13 rings 6 8 11 12 15 16 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03F8B9E300000001 > 104.9026 > 50.877 > 10006869 2 18197776596925578175 100830 39 18338513020803879616 10256941 240 17612563672199883244 10670039 82 18338528443757217926 10675989 125 17182488504925821109 1100329 8 18339648957173775077 11513181 2 17554899032796677452 12156800 1 15837383658661335792 12788726 201 18333447656133220266 13140716 1 18123202453005704155 13402501 40 18201717349398771496 13773456 30 17613702735637916236 14068700 675 18057874939492460151 14117953 113 18411703149497612157 14466204 15 18411699911007998010 14784336 7 17975390710732384578 15001296 14 18261679298104488380 15320467 1 18411140229730378164 15961568 22 18411982429645852886 16728300 4 17752745962579533298 18336668 15 18186805819773869365 19319366 153 17822007653635860426 19611394 137 18042985335448789963 20642791 178 18264224654606154757 21033648 29 17774992544737685586 21796203 349 17975171825944099392 22113638 7 18411418457379211548 22311459 1 18411139143546276667 24771293 8 18272938172961397121 25019877 29 17275103963476728871 3504750 166 18269815598377889222 4409770 3 18116133498897176405 469060 322 18340218400843708352 474144 1 17896056480031934004 9961470 85 17689991242082740316 > 626.88 11.36 7.1 1.08 10 6.06 0.13 -3.2 3.5 0.32 -1.36 0.67 0.32 -0.42 > 1403.535 > 332.9 > 2 5 10 $$$$