10993014 -OEChem-04262421153D 51 52 0 1 0 0 0 0 0999 V2000 -3.6661 -3.3268 -1.0319 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 1.2280 1.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 2.2173 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -1.1048 0.2939 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8230 1.6644 -0.6078 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5720 -0.1756 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 -1.0227 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.0698 0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7725 -1.2102 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.3155 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -0.5262 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 0.7401 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -2.4048 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 3.0366 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -2.2747 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.4353 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 0.0585 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.9678 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -1.2085 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 0.5955 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -1.5808 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.6788 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 3.2464 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 -0.0613 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.2969 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -2.0361 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -1.4564 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 1.2135 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 2.1532 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -1.2693 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.2378 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 1.2351 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 0.4642 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -2.8033 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -3.1361 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -0.7338 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 3.1493 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 3.3373 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 3.7451 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -2.1072 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -1.4691 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -3.2057 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.9363 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 1.3151 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -1.9931 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 3.4116 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 2.9947 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 4.1694 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 0.5586 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0123 0.5835 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 -0.5772 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 10993014 > 0.8 > 3 136 96 107 121 152 24 59 176 22 178 11 97 161 165 58 48 99 151 12 102 140 153 26 63 21 108 78 89 50 86 147 113 126 95 47 101 139 142 33 80 77 32 73 119 175 79 87 43 38 46 114 168 40 135 98 20 51 27 137 125 16 138 141 159 14 129 148 93 120 8 60 31 2 91 127 54 149 143 124 133 53 112 68 52 158 57 94 37 106 110 30 173 41 36 25 9 130 19 83 17 170 92 109 34 103 90 154 39 144 70 61 4 104 82 167 62 116 85 67 100 177 72 111 172 55 65 115 6 162 10 84 169 56 35 28 117 49 13 171 1 18 150 163 155 42 145 75 81 23 118 164 122 128 132 88 174 166 123 69 71 29 45 76 15 131 156 157 66 74 134 160 7 64 44 146 105 5 > 27 1 -0.11 10 0.27 11 0.27 12 0.27 13 0.27 14 0.27 16 0.54 17 0.09 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.11 22 0.1 23 0.28 24 0.37 3 -0.36 36 0.37 4 -0.81 43 0.15 44 0.15 45 0.4 5 -0.81 6 -0.73 7 -0.87 8 0.3 9 0.27 > 7.4 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 cation 1 7 donor 6 17 18 19 20 21 22 rings 7 4 5 8 9 10 11 12 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00A7BD7600000003 > 86.6474 > 50.755 > 10595046 47 18337393858482217852 10622 236 18338500994026162614 10906281 52 17916606301316411055 11796584 16 18201163246925570966 12107183 9 17904486203737910464 12236239 1 18335421240127588291 12403260 363 18409168770826735184 12616971 3 18336838502094234106 12788726 201 18272941509480897859 13167823 11 18410580591127897430 13533116 47 18334295374875707642 14251752 14 18410288082949837757 14347332 77 18409727335681603957 14790565 3 18199199399769859705 15183329 4 18412830179312850909 15250474 111 18411698772862932234 15484559 13 14458343546201342246 17492 89 18340776978847852686 17857418 61 18413105061092970154 18222031 100 16200158728426599169 18335252 98 17823429369241369067 18681886 176 18131357419253550110 20511986 3 18336814326066436826 20612939 158 18040721363881571822 20626108 58 18410285888174050970 21033648 29 16153704349273352116 21792934 111 18342730807242490273 23402539 116 18272646819275010405 23522609 53 18057071144979647145 23557571 272 17346610625148403136 23559900 14 18200867500062335137 23622692 118 18336825295502523024 25147074 1 18340215110914512072 29717793 49 18272094889548132078 3004659 81 18342179968590304646 335352 9 18272930540973200255 3411729 13 16844430817207849600 4073 2 17823423871430041842 4214541 1 18339929220690204800 439807 62 18264488558982985815 5104073 3 18342464750417371425 559249 180 18265046938410144291 59755656 520 17095533846948947697 633830 44 17095244709107112448 67856867 119 18410853304745903224 9981440 41 17757557722248057936 > 468.19 14.82 3.38 1.19 1 0.35 0.05 -5.83 -2.26 0.77 -0.26 0.77 0.06 -3.39 > 944.24 > 280 > 2 5 10 $$$$