439423 -OEChem-10221910583D 72 75 0 1 0 0 0 0 0999 V2000 7.5889 -1.2921 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 0.7115 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1272 0.7318 -0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2884 0.7606 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9475 -0.4419 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3950 -0.5994 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 1.8563 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 0.6816 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 1.7800 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -0.3322 0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1295 -0.6864 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 1.0870 1.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4254 1.9301 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 0.3965 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -1.7807 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 1.4493 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 0.4676 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 1.0882 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 1.2179 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 0.2217 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -1.8761 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 0.0820 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -1.2381 -0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2372 -0.2130 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 -0.1247 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1725 -1.4527 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 -2.5993 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 -1.8254 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -0.1955 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -0.2235 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.3417 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -1.4639 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -0.7112 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 1.7234 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 2.8395 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 2.7753 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 1.4534 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.0361 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -1.6747 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 2.0892 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 2.0727 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 2.8670 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 1.8194 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -2.4025 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -2.2384 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 2.2085 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 0.6763 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 1.4347 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.0821 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4263 1.3355 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 1.9052 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 1.7512 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 0.6240 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 0.8154 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -1.4045 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -2.9286 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.9495 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 0.1131 3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.3370 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -1.7945 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -0.4755 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 -1.0129 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 0.6618 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 0.1824 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 -2.2277 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2113 -1.3002 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1161 -2.9114 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6534 -3.4760 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6430 -2.3161 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -2.1117 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7916 -2.6795 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2957 -0.9956 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 16 2 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > 439423 > 0.8 > 1 9 3 4 8 6 5 2 7 > 13 1 -0.68 10 0.14 14 -0.28 16 -0.15 19 -0.15 20 0.14 23 0.28 3 0.14 46 0.15 5 0.14 52 0.15 65 0.4 8 -0.28 > 6.8 > 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 3 26 27 28 hydrophobe 5 12 18 24 25 26 hydrophobe 5 2 3 4 7 9 rings 6 10 14 15 20 21 23 rings 6 2 3 5 6 8 11 rings 6 5 8 10 14 16 19 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B47F00000001 > 85.8799 > 45.771 > 10 15 15195559109034322802 10693767 8 17968369053330519962 11578080 2 18200034096577454328 11646440 116 13470687040389757554 11963148 33 17917987248412521247 12011746 2 16732993007235008128 12166972 35 18412545422459484225 12236239 1 18411705365458013300 12596602 18 17775002388343389177 12838862 33 17240481442952873764 13668630 136 18333450954383234359 13782708 43 18201718422882587087 14251764 18 10303804381026416481 14849402 71 11167642314118107307 14931854 50 16298390119892108722 15183329 4 17023177224392231577 15188451 53 17917708011634964509 15196674 1 17386575648547364236 15238133 3 10881402057995621582 16994733 274 11530780231621683230 17913733 40 12895362092599016789 18222031 100 18113615681467088824 200 152 18260835860272990353 20028762 73 18335699420991639530 21267235 1 17386587785819000800 21424621 283 10953455224328578989 21521239 73 18040713697270165339 21637258 2 18201996638485139077 21781051 124 16056889061088419284 22122407 14 8862649248888418631 221357 26 17748831778778605740 2215653 11 17240205425851000056 22393880 68 16660647409949006739 23522609 53 18125190227572967064 23559900 14 16950575401515083308 23569914 152 16304534066372871015 23569943 247 17624430679882103278 23576562 1 16081946973676923983 2838139 119 13551463792212397215 3004659 81 17821726160925346655 3009799 131 16370724837936136181 3178227 256 14476961198811189362 335352 9 17386018251200517152 3633792 109 18040155101981273349 392239 28 15913326923145429615 397830 11 16988265569235360163 4015057 19 17822582706691648489 4340502 62 13398630545794775044 439807 62 18336549443398171291 465052 167 17132113550305468168 59755656 215 16588023493870343688 6086070 43 18410568449224482617 7495541 125 17704070707023527969 999808 66 16415480441538593407 > 570.36 18.64 2.11 1.9 10.75 0.5 0.27 13.96 -6.6 1.15 -0.44 1.21 -0.18 -1.93 > 1188.197 > 324.2 > 2 5 10 $$$$