54457283 -OEChem-03282408193D 31 32 0 0 0 0 0 0 0999 V2000 -5.6591 -1.3989 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9977 1.3571 -0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -0.6933 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -2.1235 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.3100 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -0.1581 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -1.1369 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -0.8902 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.0729 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -0.9347 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 -0.5810 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -0.2261 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -0.7985 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 0.8018 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 1.2127 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 1.6287 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -0.0680 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 1.9432 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 1.3027 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 -2.2160 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -1.9424 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 1.7543 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 0.8054 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -1.8658 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 1.7443 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 2.7073 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 3.0091 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 1.8827 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -2.3221 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 2.3237 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9691 -0.0378 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 12 2 3 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 54457283 > 0.6 > 1 37 25 22 39 29 7 20 43 35 5 16 31 41 44 15 24 21 49 12 42 9 46 6 34 38 27 10 28 2 17 26 40 45 51 8 48 23 11 14 30 18 36 32 52 33 13 54 53 47 50 3 19 4 > 31 1 -0.53 10 0.47 11 0.08 12 -0.14 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.57 5 0.03 6 0.09 7 -0.15 8 -0.18 9 -0.15 > 3 > 6 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 6 5 7 9 11 14 16 rings 6 6 13 15 17 18 19 rings > 19 > 0 > 0 > 0 > 1 > 0 > 1 > 79 > 033EF3C300000001 > 56.4212 > 30.45 > 10366900 7 17749107798534927376 10498660 4 18335978701181669265 10595046 47 18412261744258924395 11595378 159 16226316019794209117 12107183 9 17689996730707371755 12166972 35 18334581273405638836 12236239 1 18410011039524762727 12730499 353 18335147487723934034 13081056 2 18411699911123737080 13533116 47 17240752935328479834 13551218 46 9007064573594978225 13668630 136 16917076555429747494 13685833 64 10735872889819804501 14251764 18 18113894971270433130 14528608 73 18409445907706752022 14933364 13 18411422817108477385 15183329 4 18342463599851379878 15196674 1 18411136952322028785 15778101 99 18341616971867172081 17834072 33 18341893004239142735 17834072 8 18342745100772000324 17844677 252 18342746233884029385 18681886 176 18201432597768312826 200 152 17847062189999606235 20645477 56 18259704472035759507 20645477 70 18059863840025982174 21267235 1 18410861001459127323 212847 35 18187083953988326400 21709351 56 18409726274608397948 221357 26 18272088292589654520 22224240 67 8574420990787904108 22289505 5 18342457015677331004 23402539 116 18342453751185395853 23402655 69 18341892982748384490 23559900 14 18343015597036907425 245318 6 17026296697351892532 26918003 58 10737281355102707495 29717793 49 17418099793429234316 300161 21 18040990722824066639 3004659 81 18411419497520789832 314173 85 12967132713532415307 34797466 226 17846225508890481172 351380 180 18412826901978679052 351380 3 12247681556431706964 3545911 37 18334577928015777617 4073 2 18041566930877814322 4214541 1 18412826884740644697 4325135 7 18411135862117442287 474 4 17821731675494608052 4990 188 18202289095724906646 5104073 3 18259984838784334227 542803 24 17385442119992360483 54446538 1 18411981373268286876 59755656 215 18410015403702438390 59755656 520 17530963596373173234 633830 44 18335133245970796990 67856867 119 18335126558274350314 7495541 125 16773231915543586018 77779 3 18412262822348476267 > 367.53 15.21 1.81 0.72 1.25 0.24 0 2.45 3.59 0.04 -0.14 -0.27 -0.06 0.15 > 795.067 > 200.4 > 2 5 10 $$$$