46903216 -OEChem-03292409473D 72 76 0 1 0 0 0 0 0999 V2000 -3.4997 -0.7647 -0.2591 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 -0.8463 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 1.6348 -1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -3.3812 -0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.8784 2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -0.3512 -4.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 3.3506 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -1.9094 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -0.5137 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -1.4550 -1.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -0.7009 -2.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -2.1019 1.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 3.3818 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -0.8019 0.6660 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2944 -0.7617 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5896 0.0538 -0.0277 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6843 0.9610 -1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8850 -2.6859 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 4.6406 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 0.1322 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -3.9358 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -3.9712 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 4.9600 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 4.7365 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 0.0872 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -2.6489 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.2410 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -0.9913 -3.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 2.8387 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -3.0083 -2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -2.2076 -3.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -0.9068 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 0.6783 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -2.3095 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 0.5476 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 1.9454 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1053 1.6840 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 3.0817 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 2.9511 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -3.4587 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 4.1661 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -1.5491 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.6816 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 1.6868 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -1.9366 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 5.4614 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 0.7970 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.5297 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -4.0071 3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -4.4219 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -4.0678 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -4.4826 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 4.1971 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 5.9726 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 5.5983 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 3.8236 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.8104 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 0.6842 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -2.3305 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 2.8714 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -3.9205 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -2.4653 -4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -0.3618 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -0.4450 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 -0.4263 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 2.0761 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9997 1.5695 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 4.0636 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -4.4785 3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3612 3.9993 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 5.0181 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8779 4.4312 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 14 1 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 12 59 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 60 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 40 3 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > 46903216 > 1.4 > 1 7 9 3 8 13 6 5 4 2 12 11 10 > 60 1 1.45 10 -0.36 11 -0.36 12 -0.58 13 -0.58 14 -0.85 15 0.3 16 0.28 17 0.28 18 0.05 19 0.05 2 -0.43 20 0.3 21 -0.2 22 -0.2 23 -0.2 24 -0.2 25 0.36 26 0.62 27 0.78 28 0.62 29 0.78 3 -0.43 30 -0.14 31 -0.14 32 0.56 33 -0.01 34 -0.2 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.14 4 -0.57 40 -0.18 41 0.14 45 0.1 46 0.1 49 0.1 5 -0.57 50 0.1 51 0.1 52 0.1 53 0.1 54 0.1 55 0.1 56 0.1 59 0.37 6 -0.57 60 0.37 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.18 7 -0.57 8 -0.65 9 -0.65 > 15 > 12 1 12 donor 1 13 donor 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 15 16 17 20 rings 6 10 11 26 28 30 31 rings 6 33 35 36 37 38 39 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02CBAFB000000001 > 85.7388 > 60.944 > 10675989 125 18054526716001389193 11399939 17 16735838573561971243 12160290 23 16557339560519298591 14739800 52 18340766060872090528 15219462 58 18114467876135633446 17974551 9 18187089463677350883 17980427 23 18197766726784471479 17980427 26 18335414729690215364 22440779 20 16662326174888579606 4112364 45 18412267212217009769 563151 74 18189054355570307832 57527358 35 18410008862224731891 57527452 28 16083643305190766074 > 775.75 13.27 6.91 3.95 2.85 6.94 3.68 12.97 -11.98 -9.89 -3.73 -0.27 -4.43 -5.09 > 1621.461 > 437.6 > 2 5 10 $$$$