55734055 -OEChem-04262421003D 53 55 0 0 0 0 0 0 0999 V2000 -4.7334 1.4441 -1.9684 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -1.0231 -1.2664 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.5554 0.9159 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -1.0585 -2.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -1.8461 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -0.7017 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -1.3756 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 3.5914 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 -1.2860 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 1.4640 1.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -1.1153 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 -2.5217 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -1.0320 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 -2.4574 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -2.2545 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.6538 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 0.9098 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 1.7078 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 2.2198 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 3.0178 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 3.2737 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 1.1441 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 1.5855 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 2.4877 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8291 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -1.2500 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -0.6244 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 -1.4663 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -0.8408 -2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 -1.2617 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 -0.1962 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -1.9598 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 -3.4035 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -2.6001 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -0.9453 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 -0.1276 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -1.6284 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6751 -3.3788 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 -3.1455 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7126 -2.1338 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 0.0875 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 3.8505 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 1.2735 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 1.7338 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 4.3010 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 0.9730 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 2.6275 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 0.6006 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 -1.4084 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.2903 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -1.7922 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -0.6800 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0838 -1.4293 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 55734055 > 1.2 > 1 34 86 118 162 39 88 146 100 5 158 121 161 97 160 50 25 144 94 58 91 106 103 136 127 93 21 11 102 119 166 108 56 115 116 64 155 61 13 23 83 130 128 149 137 22 65 141 111 79 76 85 40 157 54 14 49 151 60 44 24 138 142 29 77 126 153 46 90 87 109 105 154 59 43 32 68 129 92 20 98 156 6 74 110 124 63 41 28 62 82 3 71 55 143 95 10 89 163 18 66 132 122 36 159 152 37 4 135 42 35 120 70 112 45 96 165 38 117 19 84 139 53 16 134 67 101 69 17 123 80 147 15 12 27 131 150 26 78 107 148 99 8 145 73 57 31 113 133 30 7 48 81 2 52 114 104 47 33 164 125 51 75 72 9 140 > 36 1 -0.18 10 -0.73 11 0.36 12 0.36 16 -0.01 17 -0.15 18 0.18 19 0.09 2 1.45 20 -0.15 21 -0.15 22 0.11 23 0.3 24 0.54 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 1.2 30 -0.15 4 -0.65 41 0.15 42 0.15 45 0.15 48 0.37 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.85 > 9.2 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 9 11 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03526F2700000001 > 47.5055 > 45.709 > 10928967 22 18342447162595566734 11135609 12 17988649579922418968 11991303 11 17751347397206751365 12166972 35 17894920650339732646 12422481 6 17917998312785396599 12596602 18 17676493847824916398 13008946 113 17182213622761294317 13103583 49 13901897904728544632 13402501 40 17417520316636720476 13540713 4 18266157574251675713 1361 87 18041275573587556779 13631057 29 18040720259679539386 13673619 4 18412269457940976185 13690498 29 18333168371035702173 13757389 114 17896599480031785037 13941219 33 16558756672272669502 14251764 30 18411142462891787122 14950920 106 14979376478518220918 15361156 5 18130776859033031844 15669420 48 16371297743491796320 15721738 202 17531254997092702846 16991981 162 16155090730451793437 1768 210 11314302850194872063 20775530 9 18271515451473769440 21591331 117 18340499931728456602 21859007 373 10951788364648097456 22440779 20 18114760273673588561 2260408 40 17774437317040452232 23559900 14 18200573861659685796 25269216 80 17022910068578185563 329604 57 18187369835343188802 3737641 26 18341047540006462520 4058900 60 17540237763049455525 4330586 98 17241624977421103218 437795 150 18198073486914662494 439807 62 18187086148062798850 469060 322 18265076676705302938 484985 159 18271528607222419473 497634 4 17167582674273218247 513202 73 18410298029840926537 56633871 153 18129096900224335039 6823239 73 18342161268508504384 7918774 8 18411140268068118186 > 587.65 17.5 3.64 2.27 20.04 2.43 0.02 -15.75 -3.06 -4.52 0.47 -0.24 -0.33 3.06 > 1204.926 > 337.4 > 2 5 10 $$$$