10120166 -OEChem-04252409173D 68 70 0 0 0 0 0 0 0999 V2000 -4.7824 0.0983 3.0179 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -2.0488 2.7316 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 -0.9092 1.7934 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 1.9542 -2.9535 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 2.0467 -2.3830 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 3.0427 -1.1655 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -1.9763 -2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 -0.1811 1.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -1.3976 0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 0.4310 -0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -1.3269 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -2.4993 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -1.4427 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.9358 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -2.9303 -2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -3.8020 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 -0.2912 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -1.6343 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 -0.8780 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 0.6690 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 -0.6741 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 0.4476 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 0.4776 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -1.3339 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 1.3903 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 0.8869 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -1.7175 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -0.0314 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9357 -0.8792 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 1.9005 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.1472 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 1.5335 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 -0.4775 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 3.0471 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 1.8104 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 2.0202 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 2.4335 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 3.1902 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -1.1599 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -2.1280 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 -3.2723 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -3.7592 -2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -4.3823 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -3.7078 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -4.4366 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.1250 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -2.5230 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 1.2265 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -0.5377 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -1.1447 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -2.2704 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 1.9250 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -2.7658 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 0.9661 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 0.0831 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 -1.2235 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 3.6469 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 2.4966 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 2.0617 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 2.0116 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 2.2862 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 1.0026 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 2.6892 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 2.5474 3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 3.8913 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 -1.7129 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -1.8555 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -0.6546 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 14 2 0 0 0 0 8 39 1 0 0 0 0 8 68 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 11 27 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 31 34 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 54 1 0 0 0 0 33 39 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 10120166 > 1.2 > 1 19 35 12 39 37 48 52 45 51 54 31 53 20 38 28 14 40 25 34 42 47 17 50 30 44 55 43 15 49 41 18 32 27 23 29 24 10 6 46 21 11 33 3 9 7 36 5 22 4 26 13 16 8 2 > 45 1 -0.34 10 -0.84 11 -0.62 12 0.2 13 -0.14 14 0.57 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.14 21 -0.14 23 -0.15 24 0.3 26 -0.15 27 0.16 28 0.41 29 1.16 3 -0.34 30 1.16 31 -0.14 32 -0.15 33 0.37 34 -0.15 35 0.37 36 0.14 37 -0.15 38 -0.15 39 0.28 4 -0.34 46 0.15 47 0.15 48 0.15 5 -0.34 52 0.15 53 0.15 54 0.15 57 0.15 6 -0.34 64 0.15 65 0.15 68 0.4 7 -0.57 8 -0.68 9 -0.48 > 10 > 8 1 7 acceptor 1 8 acceptor 1 8 donor 3 10 11 28 cation 3 12 15 16 hydrophobe 6 11 19 22 26 27 28 rings 6 13 17 18 20 21 23 rings 6 25 31 32 34 37 38 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009A6BE600000001 > 149.184 > 40.596 > 10290309 65 18338240362430651214 11513181 2 17344633625811010286 12107698 1 17386011714724678893 12156800 1 7838414963438283845 12422481 6 18337962288872138904 12633257 1 18200606916027974583 12788726 201 17845642635063691528 13402501 40 18409443649366617253 13782708 43 16443630211458524618 13911987 19 18200866288928946215 14068700 675 16628249242995317503 14840074 17 18201733867959075408 14856354 85 17095527292069399274 15183329 4 18131353016669738534 15274700 242 18269557143971354458 15328829 1 18188476975434328578 15484559 13 15752915494491771649 15781502 13 17171556407953914898 16110190 28 18272096053663681978 17980427 23 16056602101084881096 19958102 18 18199750242188926534 21033648 29 18339626893884726993 21792961 116 18335137549433049418 21814621 53 17676758804673625232 23559900 14 18201423827651342544 2818148 4 17829619705251496991 35225 105 16807259567657392111 469060 322 17531828877653600225 508706 21 18264472035847412527 56638632 10 17917714595952205105 57527306 92 17131840841905466643 6009941 240 17530958043095899566 70251023 43 17481405497948464390 7226269 152 18343576340057678858 77296 10 17677044621788250202 > 732.28 14.36 3.79 2.47 23.52 0.05 0.13 -1.39 4.28 -1.97 -0.68 -4.35 0.65 1.49 > 1576.5 > 408.1 > 2 5 10 $$$$