70160929 -OEChem-03292403493D 38 40 0 0 0 0 0 0 0999 V2000 2.6648 1.6346 1.1830 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 -1.2099 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -0.1458 -0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 1.0291 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 0.0933 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -2.1903 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -3.3675 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.6549 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -0.2427 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 0.6411 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 0.8030 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 2.3561 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 0.4846 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 1.1865 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -4.4625 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 2.7474 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.6790 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -1.1472 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 1.8117 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -0.2266 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -1.1287 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 -2.5173 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -1.7732 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -3.7706 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -3.0211 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -0.1711 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 3.1153 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 -0.2301 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 1.9793 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -4.0902 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -4.8484 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -5.2957 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 1.3806 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -1.8563 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 3.7815 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 2.1171 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 -0.2246 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 -1.8258 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 14 2 3 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 70160929 > 0.8 > 1 20 10 5 17 3 14 13 6 12 7 15 8 2 4 16 19 11 18 9 > 29 1 -0.08 10 -0.18 11 0.33 12 -0.15 13 -0.15 14 -0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.03 5 0.08 6 0.28 8 0.04 9 0.23 > 5 > 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 3 8 9 11 rings 6 4 5 12 13 16 19 rings 6 8 9 17 18 20 21 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042E922100000001 > 57.3656 > 30.518 > 107951 10 18339361856117149551 11014199 57 18189619530385554869 11045977 3 18201716249950739228 11405975 8 18342455945771688056 11796584 16 18410011014498991378 12166972 35 13398045614388513737 12549972 3 17917699240873981425 12616971 3 17240486914092414740 12788726 201 17487896696564987169 12821665 9 18190189073435880028 12990986 174 18192433184841380043 13402501 40 18273496762526091367 14341114 176 18272653432997606200 14461889 52 18200864176374540978 14844126 61 18336263569668061787 14866123 147 18337677520679392579 15042514 8 18336270162864392723 15250474 111 18260533525099312666 15361156 5 18273497900660951956 15537594 2 17603584101703892338 15927050 60 18339921503578693791 17492 89 18192713573037877263 17844677 252 18343587334884455928 19958102 18 18263357001849048455 200 152 16701731670632133040 20645477 70 17059775508131048092 20681677 155 18410854322130835025 21065198 57 18343298188900592384 21065201 7 18410846668652146496 21133410 52 15895583339350771006 220451 1 18040435461030838898 22122407 14 16200155421454932137 221490 88 18270400619808665200 23402539 116 16877942707324829100 23466295 7 18190470539896359611 23559900 14 18343012307266564664 239999 70 17988642953162226414 26918003 58 18060415794525482816 3004659 81 18268713819122386374 3383291 50 18336264639515903587 3545911 37 18201435839825575400 4015057 19 17702927236917504905 4073 2 18411136953049710858 4214541 1 18271804596888128301 4921388 177 18335420188176962323 508706 21 18411697711858187263 5104073 3 18272927237431395032 5364581 5 18127393773808585104 5385378 56 17905614303270044585 59755656 520 18336259051493776253 602551 16 18335416881088989730 9709674 26 18270676584015163949 > 425.17 13.97 3.71 0.96 12.7 4.77 -0.09 0.29 0.65 -7.18 -1.33 0.55 0.24 1.84 > 901.522 > 239 > 2 5 10 $$$$