57345707 -OEChem-05072423343D 61 64 0 1 0 0 0 0 0999 V2000 7.3712 -2.1203 0.3875 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -0.2304 0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 -0.8329 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 4.6405 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -1.7233 -0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -2.0386 -0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 2.3003 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 3.1815 -0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -1.0826 -0.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8660 -1.4552 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 -3.0881 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -2.3292 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -0.7011 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 0.6458 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 0.8220 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -3.6181 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -3.1573 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 2.1037 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 1.7599 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -3.2283 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 3.2114 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 3.0399 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.9517 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -3.1129 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -2.5342 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 3.5142 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1293 -2.8567 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -2.2781 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 3.3979 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -2.4393 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 4.4343 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 2.2535 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 4.2783 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 2.1950 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -0.5641 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -0.6115 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -2.2924 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -3.7276 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -3.1159 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -2.6998 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3105 -4.6826 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -3.5151 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 -3.1078 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 -4.2021 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -2.7052 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4466 -2.6563 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.3025 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 1.6473 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -4.0310 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -3.6171 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 4.2360 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 3.9052 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 1.4393 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -3.4357 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -2.4029 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -2.9856 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 -1.9523 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 5.3420 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 1.4243 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 5.0569 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 1.3272 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 13 2 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 33 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 57345707 > 1 > 1 37 3 5 33 43 8 56 6 59 10 17 25 42 51 66 19 69 36 40 24 58 12 70 45 68 2 38 47 61 26 60 29 62 32 65 15 64 20 34 28 35 22 54 23 39 46 21 41 13 50 30 11 44 67 4 49 48 63 55 57 14 16 52 7 18 53 31 27 9 > 45 1 -0.18 10 0.3 11 0.3 12 0.27 13 0.54 14 0.09 15 0.08 18 0.12 19 -0.15 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 0.16 34 0.16 4 -0.57 47 0.36 48 0.15 5 -0.66 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.15 7 -0.55 8 -0.62 9 0.28 > 8.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 3 11 16 17 hydrophobe 6 14 15 18 19 21 22 rings 6 23 24 25 27 28 30 rings 6 8 29 31 32 33 34 rings 7 2 5 9 10 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06AB00000001 > 109.6074 > 60.915 > 10290309 65 18122336041611210308 1100329 8 18266460910416049205 12440605 4 18341060696229320545 14020679 6 17971490515396367259 14394314 77 17908425758317330112 14937079 2 18267306418332658529 15001296 14 18336266744033547388 15274700 259 17533768313988473973 15320467 1 18050850215299322660 15351339 4 18335701685134833880 17627616 140 18337676428971273868 17852330 134 18195222612626243727 19611394 137 18189352211294615419 20028762 73 17908987951807173133 20101258 96 18337962194662634811 21033648 29 17630303295449048618 21360443 120 18047192135924688148 23559900 14 18339072692705665801 373842 8 18411411834497202442 4394409 98 17684365049356912749 463206 1 18337397015715995672 57676310 188 18335429019548251196 5776283 40 17906472253099749428 9961470 85 18341317916851354001 > 664.04 14.18 7.85 1.02 8.87 6.12 0.05 -11.87 1.78 3.82 0.14 0.2 -0.72 -0.55 > 1421.097 > 365.4 > 2 5 10 $$$$