14938999 -OEChem-12282222033D 36 39 0 0 0 0 0 0 0999 V2000 -0.1471 -0.8316 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -0.8821 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 0.4154 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 0.3235 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.4658 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 0.3174 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 1.5767 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 1.5348 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -0.7397 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.9928 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -2.0746 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 1.5763 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -1.9510 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.8735 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -2.0713 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 1.6584 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 -0.7335 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 2.1690 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 1.6553 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 0.4575 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 2.5638 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 2.4955 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -2.9800 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -3.0466 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 1.3503 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3208 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -2.8898 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -0.8840 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -3.0084 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 2.6305 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -1.6655 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 2.4468 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 3.0688 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 1.4590 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 2.5924 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 0.4478 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 14938999 > 0.6 > 1 > 24 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 -0.15 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 35 0.15 36 0.15 6 -0.14 7 -0.15 8 -0.15 > 1 > 5 1 18 hydrophobe 6 1 2 3 4 7 8 rings 6 1 3 5 9 10 13 rings 6 2 4 6 11 14 15 rings 6 5 9 16 17 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00E3F37700000001 > 74.191 > 25.441 > 10411042 1 17256807789918343987 10608611 8 18410573989668036004 10616163 171 18265901426300944638 10967382 1 18409450267130283926 1100329 8 16607442763381938891 11132069 177 18334011726445208532 11471102 20 18410011026718962630 11578080 2 17129851966730726891 11595378 159 17385989655340441688 12107183 9 17691973656872345369 12236239 1 18060700577090955685 12403259 415 18261109617736769725 12403814 3 17530959207237895269 12788726 201 17560249024207205841 13140716 1 18408317766254690770 13675066 3 18186807980279127027 138480 1 17761212120134826915 14178342 30 18192701474489784866 14790565 3 18196379117720917729 15196674 1 18410013225953214631 15375358 24 18409730689919160818 15442244 35 18337955571537889650 15536298 74 18412265025677209630 16945 1 18264776647411993823 17492 89 18410857672253675447 1813 80 16805606966498180844 18186145 218 17822290145712906142 19591789 44 18263925432291469703 200 152 18131630080603980271 20510252 161 18342460322559582089 20645477 56 18335138713052753485 20645477 70 18272091561112300254 21033648 29 17603858958663871485 21267235 1 18337682926987923102 21304253 335 18336272275128609077 21421861 104 17895462627983879714 21452121 103 18341323457980644656 21859007 373 17461417158154732836 23402539 116 18342731884851721023 23559900 14 18342174415450895706 245318 6 16810122854497341684 296302 2 18272654575220912919 3004659 81 18260833653276757782 335352 9 18265615390248171078 34797466 226 17274829102823363181 34934 24 18340201985652450870 350125 39 18409166576789257524 3545911 37 18409733975558644708 4214541 1 18409731720948682181 474 4 17749397013406520284 495365 180 17774992497450346602 5104073 3 18408888421226123115 59755656 215 18411986845715738926 69090 78 18411135823120078839 7364860 26 18341613698890894430 77779 3 18410014312537742503 9709674 26 18410018749044287191 9981440 41 17396988332167507593 > 411.59 10.01 2.52 0.69 2.1 0.24 0.05 -3.06 0.66 -1.23 0.18 -0.27 -0.12 0.5 > 933.866 > 199.1 > 2 5 10 $$$$