70682807 -OEChem-04192417373D 45 47 0 0 0 0 0 0 0999 V2000 7.1329 -1.1453 -0.5792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -1.9718 0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 0.2215 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -0.1124 0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 3.0693 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 2.1824 0.4424 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.7240 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 1.8409 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.9664 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -0.5557 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.7298 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 0.3684 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 1.6379 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 -0.3526 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 0.1695 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.0687 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -1.1131 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 3.1733 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.9806 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 -0.8292 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 0.5982 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 -1.3515 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 0.5072 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -3.9843 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 -0.2640 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -1.4247 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 2.4929 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.7189 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 0.7506 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 -1.5254 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 4.1654 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -2.5450 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -3.4803 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 1.6522 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 0.4677 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -1.9460 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 1.1930 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 -0.2893 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 1.0775 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -4.7806 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 -3.4942 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -4.4321 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 -1.3224 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 -0.1544 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1484 0.0073 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 18 2 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70682807 > 0.8 > 1 26 31 2 12 46 33 23 22 35 41 7 48 42 20 47 49 44 34 38 32 8 39 4 19 15 14 30 10 25 36 37 28 29 40 3 9 27 45 24 5 43 18 16 21 13 6 11 17 > 29 1 -0.18 10 -0.15 11 0.08 12 0.08 13 -0.15 14 0.1 15 -0.15 16 -0.14 17 -0.15 18 0.47 19 0.28 2 -0.36 20 0.18 21 0.28 22 -0.15 23 0.14 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.36 30 0.15 31 0.15 36 0.15 4 -0.6 5 -0.62 6 -0.62 8 0.31 9 0.41 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 6 9 cation 3 5 6 18 cation 6 14 15 16 17 20 22 rings 6 5 6 7 8 9 18 rings 6 7 8 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043688B700000001 > 96.3534 > 40.772 > 10622 236 17896302650589143754 10906281 52 18268725934834958921 12236239 1 17895480220306924176 12553582 1 18409730689877216579 12555020 224 18411409627744004983 12788726 201 18262235504357634832 13540713 4 18119523487067536921 13690498 29 18189620608670636255 13782708 43 17203052859967555270 13862211 1 18412537687576155857 14251757 5 18335138674577227141 14790565 3 18122069697915105441 15183329 4 17458060426437929557 15250474 111 18261949631909900074 15510800 12 17775297066197767822 15537594 2 18261686938133727538 17492 89 18052253200785062227 18222031 100 18130785659341464384 18681886 176 18335423444637742754 19319366 153 17822004272880063491 2026 5 17700703853172388662 20511986 3 17894621527284594048 21267235 1 18410576193656178609 21307412 95 18343866610927296535 22224240 67 8862936200338548461 23557571 272 18058453115046806272 23559900 14 18269828869314501233 23569914 2 14709985207954367959 23576562 1 17968934318872018837 3004659 81 18040714745405592546 335352 9 18410006625269066781 4280585 95 18410006654690350400 44062 13 18338514244194884415 59755656 215 18340487755892506494 67856867 119 18186525415230510452 6823239 73 18272082829802334600 86090 222 16558208058967712166 > 489.68 15.3 3.24 1.28 7.87 1 0.52 7.46 6.61 -3.92 -0.06 1.12 0.06 -0.74 > 1043.974 > 274.1 > 2 5 10 $$$$