70129149 -OEChem-04262413443D 47 48 0 0 0 0 0 0 0999 V2000 -1.2392 2.3266 -0.5708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 2.5837 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 3.1769 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 2.2126 -2.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 0.3416 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -0.9555 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 1.3741 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -1.3295 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 0.6655 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 2.1518 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -2.4439 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.3064 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.9337 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 -1.6255 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 3.2168 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 1.2220 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 -2.0388 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -2.7926 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 0.0018 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -2.5974 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -0.9764 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 -2.2735 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 0.9182 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 2.0207 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -0.5270 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -1.6895 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 2.6479 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -3.3536 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -2.9442 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 3.7846 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 3.9267 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 2.7649 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 1.8145 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 0.4644 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.7665 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -1.1180 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -1.8780 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -2.8242 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 -1.9328 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -3.1139 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 -3.6104 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 0.9086 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -3.6182 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 -0.7358 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -3.0364 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 2.6680 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 2.2602 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 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 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 70129149 > 0.8 > 1 2 > 21 1 1.45 13 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.65 4 -0.98 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.14 6 -0.14 7 0.14 8 0.14 9 -0.01 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 3 10 15 16 hydrophobe 3 11 17 18 hydrophobe 6 12 14 19 20 21 22 rings 6 5 6 9 12 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042E15FD00000001 > 73.3698 > 35.565 > 10906281 52 17827647160190639241 10967382 1 18120374521530175043 1100329 8 18123758547373994481 11578080 2 17024563665410187934 11680986 33 18339632369751777425 12403259 226 18410009901353602698 12839892 36 17837758286036273474 13140716 1 18407761447788822947 13149001 5 18195236720427420724 13544592 271 17975130160698176643 14022347 108 17749395888178031379 14178342 30 17980765162064663219 14223421 5 18411415141637987705 14790565 3 17547304298047105024 14863182 85 17977397357779863263 15081414 286 18337113483834903201 16945 1 18122626325633520267 17357779 13 18337662032277801791 17804303 29 18338522924028169619 19591789 44 17401493641565609099 19784866 170 18121499312924076785 20028762 73 17047400843462251174 20510252 161 17404865848070243280 20600515 1 17834371451336486432 20691752 17 17894633668930273851 20905425 154 18411426128480673222 22182313 1 18260821631678997239 23184049 29 18335130973384529762 2334 1 18263083378410398363 23419403 2 17845353480559082938 23559900 14 18411414007998678106 23566358 2 18411140195523231124 2748010 2 18335420209741781351 3178227 256 17834131753518122913 3250762 1 18411133619627815128 350125 39 18337679603026010585 352729 6 17110720069112358931 5104073 3 18338527442956583043 59755656 215 18410290341680772108 7364860 26 18271812379658746306 81228 2 18187086152626518705 84936 31 17561083635426962710 9709674 26 18411974767492547507 > 439.88 6.38 4.39 1.35 1.43 1.26 0.4 -3.5 -0.69 -2.49 0.53 -0.79 0.28 2.31 > 917.346 > 252.7 > 2 5 10 $$$$