440624 -OEChem-09032118363D 46 49 0 1 0 0 0 0 0999 V2000 -5.2104 -1.5958 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 -1.6987 -0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 0.8453 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 0.6279 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0010 -0.7470 0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0864 0.9058 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1911 -0.1698 -0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1904 -1.8188 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 1.5849 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -1.6083 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 2.2952 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 -0.6412 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 0.8082 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -0.9400 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 0.0902 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 2.5493 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 1.3881 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -0.9279 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 1.6202 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -0.6815 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 0.5912 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -2.4772 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 0.6170 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 0.8410 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.0489 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.8013 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 -2.8198 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 2.5399 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 1.8001 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 -1.8603 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -2.3368 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 3.0773 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 2.3740 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 1.0318 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 1.0019 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -0.8785 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -0.2056 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 -1.9263 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 2.7682 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 3.4402 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -1.9312 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 2.6188 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 1.7827 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -3.2416 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -2.9739 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 -1.8503 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 20 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 21 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 440624 > 0.6 > 1 > 18 1 -0.57 12 0.45 13 0.06 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 3 -0.53 41 0.15 42 0.15 43 0.45 5 0.06 7 0.14 > 2.2 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 5 4 5 9 12 13 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 8 10 rings 6 6 7 11 15 16 17 rings > 22 > 4 > 0 > 0 > 0 > 0 > 1 > 18 > 0006B93000000001 > 77.4693 > 35.621 > 10 15 18339068411462457936 10967382 1 18412545448249795844 11578080 2 16556206006954120227 11796584 16 17240479229931783178 12011746 2 18410290315926708381 12107183 9 17980201889835291920 12236239 1 17894346696432366796 12403259 226 18339637936620340717 12403260 363 18343018922022056893 12633257 1 18200041628979400185 13140716 1 18411985728032633864 13544653 18 18335708242837959052 13675066 3 18261115200682180995 13862211 1 18411695452800192279 14178342 30 17766540723440242242 14790565 3 17689718979980113356 14866123 147 17693663614791947360 15042514 8 17978227158889268244 15196674 1 18411981347181835589 15352361 1 18410575084678922684 15442244 35 18412828001200130605 15536298 74 18343302586751684348 15788980 27 18334017185306333253 16945 1 18123198063137748861 17349148 13 17775568654211925263 17492 89 18267021854773321663 17804303 29 18411423890475774773 1813 80 17458344143682948604 19141452 34 18343301487524938855 19591789 44 18410853231050769255 200 152 18060699507306456357 20028762 73 18060413625398869751 20645477 70 18413389813456866542 21033648 29 17774991397696230169 21065198 57 18409730689861080025 21267235 1 18340214067268880062 21279426 13 18263922142478370677 21421861 104 18115014218078028698 221490 88 18263933317661436729 23402539 116 18272082786715368221 23559900 14 18410572864808552132 26918003 58 17968094256874200272 3004659 81 18260551083252211206 335352 9 18339080381034859437 34934 24 18341045307060733470 350125 39 18410856517560600276 351380 180 18411418427736218999 4214541 1 18411982451294528661 4921388 177 16226058837500138913 5104073 3 18341614801995707930 69090 78 18271805761166754343 9709674 26 18335986488352593627 > 435.14 10.78 2.53 0.86 2.35 0.21 0.26 -3.56 0.79 1.04 0.14 -0.31 -0.23 0 > 948.901 > 237.4 > 2 5 10 $$$$