11395057 -OEChem-04232411083D 54 56 0 1 0 0 0 0 0999 V2000 0.5911 0.5910 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -2.1047 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -2.5070 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 0.6227 2.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 0.4426 -2.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6379 0.8790 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -0.5310 -0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2169 -1.7977 0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6361 -0.1548 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 0.2977 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -1.0076 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -3.0286 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 -0.0273 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 0.0638 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -1.2386 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 1.3742 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 1.1430 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -0.1619 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 0.4099 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 0.3191 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 0.5376 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 2.2927 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 2.8118 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -3.0644 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 -0.5053 3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -0.7280 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 2.2701 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 2.8016 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -0.6609 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -1.6589 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -3.2115 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -2.9314 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -3.9213 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.1954 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -0.0238 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.3899 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -0.3463 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 2.0038 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 3.1159 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 3.2342 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -3.1129 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -4.0798 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -2.4743 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -0.1742 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 -0.9226 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -1.2711 3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -1.5095 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 -0.4671 -3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 -1.0950 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 2.7181 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 2.7878 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0316 2.3798 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 3.1991 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 2.3989 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 11395057 > 1 > 1 4 13 11 6 15 9 14 10 12 5 8 2 7 3 > 34 1 -0.36 10 0.08 11 0.08 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.28 23 -0.29 24 0.28 25 0.28 26 0.28 27 0.28 28 -0.3 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 5 -0.36 53 0.15 54 0.15 6 -0.36 7 0.42 8 0.28 9 -0.14 > 7.8 > 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 2 7 8 10 11 rings 6 10 11 15 16 17 18 rings 6 9 13 14 19 20 21 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00ADDFF100000001 > 122.362 > 50.806 > 10 15 17603586387059490984 10411042 1 17762335813251574714 10670039 82 16343436037134651008 10912923 1 17704351065276865483 11135926 11 18411986897266161944 11796584 16 14117529709952130580 12236239 1 17774714273843064975 12390115 104 18267595787221109474 12403259 415 17894628106815600799 12523318 42 15936410087032906473 12616971 3 18059290968312770491 12788726 201 17417548929540483416 13540713 4 18262536882819988922 13583140 156 16950831579028445033 15081414 286 18333450950241624836 15183329 4 16702032976010932652 17844677 252 18337956675360380484 20612939 158 18342176640053758638 21033648 144 18335415781271628159 21033648 29 17385720266791429765 21033650 10 15841287990118164274 21756936 100 17845672450225487841 22122407 14 18270690740681533729 23557571 272 16733836259676167311 23559900 14 16226884415908632082 23569914 152 8091524043111564448 23569943 247 17412191949834737478 249057 25 17704067348321984290 312425 54 14418396811802190416 34797466 226 16154575068067883102 397830 11 17531256100762213096 4073 2 18114466738137969043 474 4 18272651220857054475 497634 4 18201707480096896645 5080951 261 16660921197430506491 5104073 3 18040433295676466370 5364581 5 16444200891847092173 57724786 102 18334861601889617524 59755656 520 17987254376401312578 633830 44 18130518439361215639 6608658 132 17489596644884903841 90127 26 18187362082383848653 9981440 41 17053545910901415986 > 541.01 15.99 3.04 1.94 3.07 0.9 -0.05 -10.66 2.48 5.7 0.5 -4.56 0.04 -0.74 > 1152.141 > 303 > 2 5 10 $$$$