73603997 -OEChem-04172423193D 64 67 0 1 0 0 0 0 0999 V2000 0.5104 0.7411 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 0.5309 4.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -3.2670 -0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 2.2665 1.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -1.2835 -1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 0.9486 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -0.1331 -1.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5900 -0.1777 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.1962 0.7647 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1412 -0.6378 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.7028 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9547 0.9419 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -0.1008 1.8583 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6481 1.2754 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 2.3343 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -1.2073 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 2.3688 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4228 -0.0021 -1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 -1.5376 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -2.5519 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -0.0596 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -0.5936 3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -2.1275 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 1.5351 -2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 0.2149 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -0.7116 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -1.8789 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 1.4373 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.4793 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 1.6385 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 0.7591 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6874 1.6559 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 -0.8052 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 -0.0301 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -1.6497 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -1.3714 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 0.2795 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 0.9625 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 0.7199 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.5751 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 3.0524 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 2.6661 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 2.2510 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 3.3579 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4965 -0.0014 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 0.9319 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 -0.8225 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0785 -1.6147 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 -2.3677 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -1.6806 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -2.4604 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -3.0476 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -3.2375 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -1.1669 3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -1.2036 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 0.7422 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 2.5458 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -2.5979 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 0.1937 5.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -3.7769 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 2.5422 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 1.7644 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 2.6602 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 1.1115 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 28 2 0 0 0 0 5 29 2 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 73603997 > 0.8 > 5 69 31 25 29 66 34 6 72 52 7 16 1 20 22 30 43 17 23 49 36 12 42 61 59 11 8 14 32 40 51 18 62 37 9 53 46 2 67 64 33 15 28 65 35 13 68 63 56 19 54 57 71 21 47 10 50 24 44 41 27 45 38 58 3 4 26 55 39 60 70 48 > 30 1 -0.36 13 0.28 14 -0.28 16 -0.14 17 0.14 2 -0.68 21 0.08 22 0.28 23 0.08 24 -0.3 25 0.09 26 0.09 27 -0.15 28 0.47 29 0.47 3 -0.53 30 -0.14 31 0.09 32 0.28 4 -0.57 5 -0.57 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.36 60 0.45 61 0.15 7 0.14 9 0.14 > 6.6 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 8 18 19 hydrophobe 5 1 9 13 16 21 rings 6 16 21 23 25 26 27 rings 6 25 26 28 29 30 31 rings 6 7 8 12 14 15 17 rings > 32 > 2 > 1 > 0 > 0 > 0 > 1 > 5 > 04631B9D00000005 > 107.2053 > 61.032 > 10 15 11746938724494732886 10498660 4 17969767598172269037 10622 236 16628571181091370014 10670039 82 18040712524422671964 10692045 39 16588577605371992298 10693767 8 17346324748358190582 11434127 23 18260829302733681367 11497681 19 17773869982569175167 11578080 2 18114478794311758326 12553582 1 15626214702789701983 12596602 18 14562532872912325805 12730499 353 18411421704496157159 12788726 201 16415205503333360803 13402501 40 18408039623761086765 13540713 4 17556860549294277562 13540713 5 17272313257727952018 13690498 29 17417238970593964223 13911987 19 17917441968275775654 14068700 675 16917069928363683938 14556957 393 16844748520070795024 14931854 50 17988660601119659164 15082195 135 18339089271849764212 15183329 4 17418097598358126005 15575132 122 17458897163941169517 15604295 49 18118690062019136268 15775530 1 16767292482458546546 15961568 22 17967531276824827925 1813 80 14333404566937023163 18608769 82 18335426815659991067 21033648 29 18337669832370856104 21792961 116 18339375123650772382 221357 26 18131061637203219245 22393880 68 17846489378754040990 23536364 44 17274829034220041793 2838139 119 18187357740536000524 3004659 81 16630525150423413580 392239 28 16226058794767119957 4098825 35 18338802221361496430 44802255 64 18117295846608773038 463206 1 16056871463926828070 469060 322 16443649938612671105 7808743 9 17894348899439288564 > 623.33 15.7 2.64 2.41 0.28 0.12 1.33 11.84 -4.11 -0.86 0.1 0.74 -1.1 0.29 > 1350.639 > 340.9 > 2 5 10 $$$$