53029023 -OEChem-05092412263D 57 60 0 0 0 0 0 0 0999 V2000 0.3745 -1.9236 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -0.0985 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 -2.1065 0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 0.3261 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 1.5692 0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -0.5547 0.9027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 1.7175 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -0.3751 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -0.0086 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -0.7364 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.3734 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 2.2525 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -0.2810 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -0.2205 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 2.6024 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 -0.8291 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 3.6264 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 -0.0435 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -1.8857 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 3.9587 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 4.4712 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 -1.6671 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 0.4917 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3658 -0.3144 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 -2.1566 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 1.0944 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -2.7444 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -1.3710 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -2.2805 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 -0.1217 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 -1.5077 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 -1.2567 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 0.2383 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -1.2827 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -0.9415 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 0.7699 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 2.2717 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 4.0520 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 -0.2558 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 4.6092 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 5.5257 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -2.2968 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 1.5723 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2184 0.2867 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 -2.9746 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 1.6786 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 1.7826 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 0.7221 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 -3.7324 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -2.9303 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -2.2961 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 -1.5819 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -3.3601 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 0.5376 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0741 -0.7337 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8544 -0.5680 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7808 -1.8992 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 29 1 0 0 0 0 22 42 1 0 0 0 0 23 30 2 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53029023 > 0.8 > 1 13 44 19 48 57 2 39 6 11 17 20 43 55 63 16 54 26 62 56 37 45 29 42 33 40 60 7 59 35 49 22 51 28 46 34 41 61 4 12 52 50 36 47 25 58 3 30 9 5 23 15 18 8 53 21 14 24 10 31 38 32 27 > 44 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 0.57 15 -0.15 16 0.12 17 -0.15 18 -0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 37 0.15 38 0.15 39 0.37 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 52 0.15 53 0.15 54 0.15 6 -0.55 7 0.12 8 0.12 9 0.36 > 6.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 22 23 29 30 31 rings 6 16 18 19 24 25 28 rings 6 7 12 15 17 20 21 rings 7 4 5 7 8 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0329289F00000001 > 141.3475 > 45.686 > 10 15 16128651968582534546 10050765 1 17977383837824299378 10411042 1 18409728461090038828 10670039 82 15936401222489277199 10904742 90 9583518720164301662 11297750 10 18336536171195359300 11410812 94 16370994154366717974 11672396 167 18268705177812795647 12107183 9 18341905074047050937 12107698 1 18412263947936096733 12166972 35 18272653489042937809 12202916 173 18408886235173054810 12236239 1 17988647423695764467 12342043 65 16953688226934624747 12422481 6 17489592250837291750 12516196 113 18408884040454497330 12539745 222 17988362551806020920 12645989 146 18409730699073546087 12760667 363 18333454222452153585 13248334 5 18121498226704649932 13590594 115 18408047308212394833 13631057 29 18334857165815784608 13782708 43 17676765457113957067 13811026 1 18410001131468019836 14040222 275 18265072305177798894 14068700 675 18273217503858306025 14117953 113 18342740702599045103 14394314 77 18337955593382082555 14681490 219 18260827064216638171 15021287 119 18412268354904481553 15183329 4 18260827111873007875 15320294 125 17417806292818616983 15419008 47 17748818631852097381 15420108 30 17766295184550395705 15439362 3 18047471411688687269 15927050 60 17764310939634334180 16087824 20 18338233765882428805 16992610 120 10159693651733191578 16992752 21 18411429388962556204 18681886 176 18342451595291661635 20028762 73 18202004338903325374 21267235 1 18410577250402944446 21583282 1 17751654375403406020 21792934 111 18411692184731104256 21792961 116 18041271071944541038 23522609 53 18122658090964741557 23559900 14 18266735965044263659 24771293 8 18272657865598761824 249057 3 18341332275670173271 3103668 31 18115019685482544413 3633792 109 17095527288470472310 4015057 19 18263647441160893115 4112364 45 14045449111726240536 4149490 64 18266744769880760059 4340502 62 14477249262082979996 437815 12 18261111885410780533 463206 1 18261396688576169890 5219985 9 18407760331060246372 5969126 39 18409726227422013412 6086070 43 18262780931641053613 9555976 147 17488758869249272371 > 625.99 21.58 4.03 0.98 6.93 5.07 0.12 -20.11 3.15 0.73 -0.96 -1.16 -0.03 -1.99 > 1363.686 > 337.1 > 2 5 10 $$$$