2089475 -OEChem-05221316503D 38 41 0 0 0 0 0 0 0999 V2000 0.5313 -2.6477 -0.6371 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 -1.6655 0.7286 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.3173 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 1.6370 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -0.6434 -0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.2105 -0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 0.6399 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 0.6557 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -0.3800 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 -0.4316 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.9662 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 0.7355 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -0.4920 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 1.8280 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 1.8812 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 0.6216 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -1.0047 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -1.1422 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 0.9534 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -2.3074 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 0.7608 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -0.5720 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.5235 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6666 -0.5712 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 0.4807 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -1.4115 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 2.7209 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 2.8018 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -2.1783 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 1.5670 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -1.4314 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -3.0951 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -1.2196 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 2.5619 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7009 -0.8667 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7043 -0.3620 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 0.1555 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 1.0848 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 24 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 2089475 > 0.8 > 1 8 12 7 14 4 10 3 2 13 11 6 9 5 > 35 1 -0.08 10 0.04 11 0.17 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.44 18 -0.15 19 -0.15 2 -0.08 20 -0.11 21 0.08 22 -0.15 23 -0.15 24 0.23 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.49 6 -0.57 7 -0.57 8 0.09 9 0.05 > 5 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 1 6 11 17 20 rings 5 2 7 10 12 24 rings 6 8 10 12 13 14 15 rings 6 9 18 19 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001FE20300000001 > 71.0463 > 40.669 > 10 15 18409446994470998314 10050765 1 18124317094964370345 10411042 1 17836085568975831286 106641 1 18040715892156481728 10674148 151 11383832658600428422 10835480 77 18336824179170040917 11315181 36 18202283594525986801 11408170 108 14707478149660235464 11638347 137 17095521777790048458 11646440 116 17703792535351486840 11719270 70 18413105031086585110 11724838 91 18335419092944542806 12516196 113 18272373057996259721 12592606 108 7853568003005684689 12730499 353 18060704966189284622 12838862 33 18270663334384297944 13533116 47 17095799911145384282 13914758 101 15068614964506731501 13964095 4 10735880568967972627 14123256 10 18202846560477661217 14251732 16 18407761434829710275 14251764 18 18040152933597308068 14251764 46 16008748013622835833 14257110 125 18413108351528237036 14461889 52 18335423477800619418 14856354 85 16200430295784189925 14933364 13 18410856555540105032 15131766 46 15866343807801093438 15183329 4 9799696995483274055 15419008 145 18115576068694492760 15728490 51 18131067182433448759 15840311 113 18040721407675757996 15927050 60 17694502950102041580 18335252 98 18341898497629233075 18608769 82 18343018934437661699 19489759 90 17095244705270976973 19611394 137 18042980941728095523 20157964 124 18341614794155203094 21033648 29 17702646900750160730 21130935 74 18335984155727014050 21150785 3 14046025208569305194 21315763 129 18260267421567733709 21365058 27 16128658557167680679 21521721 280 17989207074745070250 21623969 137 18341618105226718303 220451 1 15267338496570836597 22149856 69 18200052667836739427 22224240 67 18408321098948793674 23559900 14 17978228254001115935 28498 318 8502379931598820008 335352 9 18412830179998646854 34797466 226 17918001572011583269 4073 2 18113345218939824539 4325135 7 18408604773132999575 4340502 62 17676488332670358570 437815 12 8142086459366455711 5104073 3 18263371283142828379 5486654 2 18202566185023205679 5758199 1 18131353007373025963 59682541 35 18340769329542169163 67856867 119 18041851722128381805 > 495.51 23.82 2.16 0.76 5.49 0.61 -0.02 -5.92 -5.64 -0.31 0.36 0.14 0.11 0.86 > 1075.188 > 274.4 > 2 5 10 $$$$