15998338 -OEChem-04192413143D 49 52 0 0 0 0 0 0 0999 V2000 -5.7885 -2.2928 0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 3.5403 0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 0.6957 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 3.0571 1.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.3739 -1.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 1.8921 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 2.0318 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 1.5170 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 2.3496 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 0.7782 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 2.9559 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 0.9366 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 0.8099 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 2.4818 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 1.7716 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 1.0404 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 -0.5030 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 0.1963 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -1.2837 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 0.0054 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -1.5379 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -1.1741 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -1.7524 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -1.8017 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 -3.3482 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -3.0317 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 -3.0810 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -3.6960 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4758 -3.9311 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 1.7042 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 2.8398 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 3.6619 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 0.1573 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 3.1304 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 1.8763 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 2.0400 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -0.7136 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 0.2098 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -2.5319 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.2679 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -1.3438 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -2.9900 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -4.1237 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -3.5110 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 -3.5986 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -4.6921 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 -4.7524 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 -4.3051 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2570 -3.1638 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 15998338 > 0.8 > 1 28 14 26 9 17 19 6 11 5 24 22 18 23 27 2 10 25 20 15 21 12 4 7 13 16 8 3 > 41 1 -0.36 10 -0.14 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.4 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 5 -0.63 6 0.2 7 0.39 8 0.18 9 0.12 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 16 17 19 20 21 rings 6 22 23 24 26 27 28 rings 6 4 5 7 8 9 11 rings 6 8 9 12 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00F41D8200000001 > 96.5283 > 45.705 > 10074138 170 17270320877754138328 10622 236 17899686870054026954 10928967 22 18343293794964491358 11315621 136 18261393309227574830 117089 54 18409736161771669963 11763715 3 18189075143408290988 11796584 16 18192429663273847484 11991303 11 17897155820294223309 12107183 9 18200610150566065225 12422481 6 16988842731288350548 12633046 712 18337097974138968156 12633257 1 17060335253580053965 13103583 49 17988095443215742825 13383661 66 17460902797387618099 1361 4 18408608050320283542 13911852 28 18340202003333480055 14251764 30 18411138069445893123 14420673 8 18411985720165281685 14480069 147 18115315462177318482 14950920 106 17846782931663929089 14951699 99 12103552109449602426 15019793 15 18267019655592115787 15475509 35 18341049738965946521 15510800 12 18336248120343266755 15728490 83 18266462001259095499 16728300 4 18201441419990114231 17138139 8 18041841701938103346 17492 89 18410290324052743773 17909252 39 18411696578392873730 19246450 95 18055374444288198033 20156587 161 16809795955936173898 20775530 9 18262507100956913330 208703 8 18412822465051161242 21796203 349 17346593093661704184 229767 8 18409454682531744475 23522609 53 18121818042516652621 23559900 14 18338504270748378484 25222932 49 18270677692454246102 2748736 6 9367349202173389511 2838139 119 9583520906044374337 316301 35 18411696608204020800 3472631 163 9583255928743663057 3610482 184 14635412850851742671 3737641 26 18410849997114605273 437795 163 18409166572805760498 439807 62 18333733481262825119 44062 13 18190172382591561388 474113 269 18200588225021997159 484985 159 18267022765749103849 5104073 3 17917713500192336209 5486654 36 18198902517980456560 6201460 15 18044367236507231970 6327066 14 9079118843322567399 6697151 62 17987499542632240741 7970288 3 18336827606226810643 8863177 126 18411418422977060502 > 569.24 17.72 5.27 1.28 8.35 2.78 -0.05 25.37 0.32 1.63 1.77 -0.33 -0.39 0.03 > 1253.477 > 304.9 > 2 5 10 $$$$