172988 -OEChem-04262419203D 55 59 0 1 0 0 0 0 0999 V2000 2.2741 3.0417 -0.7287 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 2.0155 0.2393 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 -0.8838 0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -0.8963 -0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 0.4819 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 0.1510 0.5609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7993 -0.1895 -0.7281 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9477 1.0285 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -0.8792 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 0.8924 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 0.0631 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.1208 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 0.3188 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.8104 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 -0.5155 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 1.6144 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 -1.7900 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.4814 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 2.2680 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 2.2059 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 1.7209 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -0.3469 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 0.3129 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -1.7584 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -2.5387 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -0.3883 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 -2.4631 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 -1.7847 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -2.8515 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 0.7542 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 1.9522 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 1.3479 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -1.1652 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -1.8064 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 0.8047 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.5182 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.6986 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -0.8611 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -1.7936 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 1.0633 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -0.3559 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 1.6686 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7963 -1.2230 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5787 -2.2179 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -2.6145 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 1.4260 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 2.8160 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -1.9759 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 -3.4729 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 0.1344 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -3.5504 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 -2.3467 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -3.4481 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -3.4168 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -1.9330 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 21 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 172988 > 0.8 > 1 23 5 20 25 18 24 8 12 22 3 7 9 6 21 16 19 4 26 11 10 14 17 2 15 13 > 31 1 -0.16 10 -0.14 11 0.14 13 0.06 14 -0.14 15 0.57 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.08 20 0.1 21 0.43 22 0.23 23 0.04 24 -0.14 25 0.14 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.66 42 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 0.14 7 0.3 > 4 > 8 1 29 hydrophobe 1 3 acceptor 1 5 acceptor 5 2 5 21 22 23 rings 6 10 14 16 18 19 20 rings 6 22 23 24 26 27 28 rings 6 4 6 7 8 13 15 rings 6 6 7 9 10 11 14 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0002A3BC00000001 > 77.9041 > 40.709 > 10 15 15841549708413955800 11135926 11 18116724108915101404 12107183 9 18197227944786819617 12166972 35 17748831778868296190 12236239 1 18060139881267650437 12422481 6 17845945008845024941 12596602 18 17275386529712280874 12760667 363 18334576823787416904 13402501 40 18041000643950958210 13533116 47 18411421751619374305 1361 2 18409450310454789466 13782708 43 17530682117127472587 13914758 101 18411699873292120261 14341114 328 17917712413897477428 14394314 77 18131070454507568369 14840074 17 18272652350538786190 14849402 71 17987787636390945192 15001296 14 18271241737360765286 15119646 104 18411983572022374185 15183329 4 10953458526778803154 15250474 111 18200874105595494431 15297060 5 17275385425948786662 15537594 2 18343588456044370196 16728300 4 18270683061253166183 17492 89 18197779891334357606 17857418 61 18343584070682345937 1813 80 18337403664188402444 20028762 73 18272086081204074590 20511986 3 17989197174888007757 20554085 129 15410621333544751739 21197605 99 18339645650244681642 21315763 178 18202001061884936901 21315764 119 14490462054722412554 21421861 104 18201167593611666564 21623969 137 18260830406065015646 21781051 124 14635165542229413593 23559900 14 18116431625768093921 345986 75 18201718410124182424 34797466 226 16081374115064833981 3633792 109 18336256887262613383 3737641 26 18126848192961221694 3886686 26 17123974741792817128 392239 28 18410854335200736274 4015057 19 18262237832456872705 46194498 28 17240764033967363676 463206 1 18341048635238693434 5104073 3 17130433604524189547 513202 73 18260831467159944853 5309563 4 18335419016041423628 56633871 153 18059011662194759934 5758199 1 18200028594856859504 6009941 240 17969498217517781565 6669772 16 17604142748881078008 86090 222 17822019704755300922 > 588.67 16.15 3.07 1.56 2.47 0.06 -0.29 8.35 3.88 -4.01 -0.1 2.11 -0.04 -1.29 > 1262.398 > 328.4 > 2 5 10 $$$$