71562427 -OEChem-03292417353D 55 57 0 1 0 0 0 0 0999 V2000 -1.6124 -3.7847 0.9282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -0.9421 1.3347 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 0.8815 -0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0510 -0.1607 1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.6370 -0.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 0.2987 -2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -3.3746 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 4.1395 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 4.1823 0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 -1.5836 -0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 1.0093 -0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 0.9281 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 -0.4053 -0.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7883 -0.6720 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -0.3812 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7539 0.7879 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 2.2479 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -1.6394 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -0.6747 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -2.5820 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -0.6527 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -1.5955 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -2.5600 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -2.4458 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -2.1146 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 1.2200 -2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 0.4393 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 0.8606 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 1.9361 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 2.5488 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 2.0520 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 3.6741 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 -1.1341 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -1.7327 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 -0.1146 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 0.4506 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -0.1866 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 -0.1673 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4757 0.8058 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 1.5815 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 3.1020 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7815 2.3171 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 2.3379 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 0.0156 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -3.3177 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -0.8619 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.0339 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 -1.7015 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 1.9094 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.8291 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 0.7191 -3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 0.3790 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 2.2820 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 2.4684 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 4.8978 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 24 2 0 0 0 0 8 32 1 0 0 0 0 8 55 1 0 0 0 0 9 32 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 11 27 2 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 M END > 71562427 > 1 > 8 34 100 173 160 126 76 112 104 122 109 103 116 149 78 89 24 117 153 144 133 17 128 82 50 154 40 161 180 113 9 111 93 105 11 31 90 67 65 110 137 179 146 182 164 99 97 158 20 72 167 148 165 170 25 106 132 181 81 125 86 49 55 177 121 87 54 68 33 15 156 29 42 74 80 51 30 142 59 174 14 69 38 36 41 84 62 57 46 47 178 108 119 13 64 45 107 172 92 141 175 5 159 124 134 152 39 83 163 145 32 35 66 71 12 23 75 7 176 19 114 94 143 131 140 22 130 43 129 171 166 73 118 79 18 70 26 147 162 135 98 37 85 101 6 27 56 4 63 96 115 168 123 138 52 88 53 157 16 3 77 58 61 139 95 102 1 2 155 169 91 60 136 151 150 48 21 127 28 44 120 10 > 37 1 -0.18 10 -0.55 11 -0.62 12 0.56 13 0.28 14 0.28 15 0.28 18 0.08 19 -0.15 2 -0.33 20 0.18 21 0.08 22 0.12 23 -0.15 24 0.57 25 0.29 26 0.28 27 0.41 28 -0.15 29 -0.15 3 -0.56 30 0.09 31 0.16 32 0.63 4 -0.56 44 0.15 45 0.15 46 0.37 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.36 7 -0.57 8 -0.65 9 -0.57 > 11 > 14 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 16 17 hydrophobe 3 8 9 32 anion 5 3 4 12 13 14 rings 6 11 27 28 29 30 31 rings 6 18 19 20 21 22 23 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0443F4BB00000008 > 108.6808 > 71.151 > 10319926 262 16950287291673145751 10674148 151 18269845358617318180 11828532 37 15697424659262083963 12107183 9 18411410726648958434 12422481 6 18186235130753441885 12633257 1 18117254030300295826 12925494 130 18339355396259405075 13150687 139 9078251415376436522 13878862 14 18339059524589170285 14020679 6 18040996275721532618 14849402 71 18409172125180213373 15238133 3 18201433723123467362 15348495 7 18187651323220898867 15475509 84 17832133923208989290 16992727 255 17973739253511196476 21033648 29 18189034465587380733 22122407 14 18272098167141007155 23516275 137 14058137282358211672 24893992 56 18413389848322740603 2838139 119 17561072610387936051 3117164 225 18261675977598779403 338550 245 18342459231390216025 3680242 22 18341899588714398297 373842 8 18340485539773901137 5104073 3 18187643656140143339 513532 50 13039188086950691138 6086070 43 18271817868516291222 > 613.22 15.11 4.69 1.81 26.92 2.03 0.57 4.07 -6.79 -3.99 -0.74 -0.38 0.62 -0.82 > 1278.825 > 351.9 > 2 5 10 $$$$