49792303 -OEChem-05062404283D 39 41 0 1 0 0 0 0 0999 V2000 7.8510 0.1343 0.7531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 3.3547 0.8168 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.3816 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 0.7226 -2.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 1.0498 -0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 1.7245 0.3514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 0.8729 0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 0.8025 -0.8515 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2199 -0.5188 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.6020 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -0.6032 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -1.6702 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 2.8460 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.8858 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 -1.8392 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -2.9060 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -2.9905 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 0.0380 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 0.6279 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 0.4499 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 -1.1976 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -0.3736 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 -2.0211 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.6093 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 1.3921 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3768 0.2859 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -1.6367 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 3.4627 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 0.2935 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 1.6665 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -1.9049 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -3.8022 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 -3.9526 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 2.5033 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 1.7573 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 1.4139 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -1.5880 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -2.9834 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -2.2615 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 35 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 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 49792303 > 0.8 > 1 71 124 76 118 139 62 162 19 94 91 93 148 69 119 167 46 47 112 85 60 171 98 116 174 74 103 36 25 84 127 142 155 42 95 89 177 144 111 23 104 39 150 90 70 122 100 33 12 157 120 65 130 121 83 135 30 64 81 114 105 20 134 72 87 11 99 170 136 31 15 107 79 14 34 146 110 163 108 32 49 5 96 86 117 40 165 106 158 44 145 141 68 51 13 176 82 6 151 149 50 169 125 66 128 102 132 48 29 140 80 137 113 41 159 56 175 10 17 172 147 24 37 21 156 58 8 77 88 16 173 45 131 129 152 38 55 73 61 168 26 92 101 57 59 63 54 35 97 67 143 126 22 154 4 123 78 160 52 164 166 3 75 53 133 18 109 7 138 27 153 28 2 43 161 9 115 > 38 1 -0.18 10 0.05 11 -0.15 12 -0.15 13 -0.11 14 0.44 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.69 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 26 0.15 27 0.15 28 0.15 29 0.36 3 -0.57 30 0.36 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 5 -0.57 6 -0.49 7 -0.55 8 0.59 9 -0.14 > 6 > 8 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 2 5 10 13 14 rings 6 18 20 21 22 23 24 rings 6 9 11 12 15 16 17 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7C52F00000001 > 60.3673 > 40.64 > 10391435 84 18337379513803230112 10462674 296 17624966528164703750 11135609 12 18409177614269626441 11756154 5 18042410299262088907 12633257 1 16056880268784000261 12643181 29 18333446543720684155 12760667 363 18342175575123376453 13631057 29 18333728039613133691 13941219 33 18272098175651949939 14211702 104 18337674114464293522 14251740 79 17967536778820066227 14251751 18 18335143111120259838 14461889 52 18271795823377355322 14844126 61 18412545410175410491 14904525 67 12966834759468239522 14950920 106 16773517797388994315 15461852 350 17240484694258895534 16110190 28 18200882875866010375 17780758 139 18131638889502796665 18927931 339 18272371962283682085 19611394 137 18340205293510349552 20281389 69 9295280647652683284 21054139 6 17821445768697295394 21403212 168 18270696286169406995 21623969 137 18059860562844674414 23424784 1240 18200887175524354646 23428019 142 17240486935077174163 23559900 14 18340194250264000232 249057 3 17967248672825788061 25122255 55 18410581669133098638 2838139 119 9078846151274253035 314194 84 17989198261767766036 329604 57 18335989752321951916 4073 2 18341051809762525920 437815 12 18410853309409908111 484985 159 18409451371859993379 4938544 92 15195289711943388345 5104073 3 18129941162156148050 5109719 28 17560221640735137728 531348 171 17024579002231947172 54583773 228 18336275609463186318 5486654 36 18341338833763760553 56633871 153 18198632223500111907 58260988 647 17982994938314833335 6328613 192 10591755515996206250 6431902 208 18413103974503206694 7970288 3 18267024041043537675 9862886 166 18334012804735194554 9953998 17 18201721738729124616 999808 66 18272654532883377750 > 473.83 17.98 3.45 1.2 28.58 0.49 -0.2 -10.21 2.73 -5.04 0.73 -1.53 -0.2 1.92 > 997.254 > 268.2 > 2 5 10 $$$$