70632959 -OEChem-03282415563D 61 61 0 1 0 0 0 0 0999 V2000 0.1999 3.9250 2.7095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -3.7687 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -3.0522 -0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 2.2368 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0604 -0.1475 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7998 0.8113 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -1.6970 0.5540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1201 -1.4342 -0.0833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6825 -3.2273 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0213 -2.5266 0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0845 -3.6359 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -1.0379 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -0.0583 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.3595 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 -0.6673 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 0.8100 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -0.9625 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 2.1884 -0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3902 -0.2417 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 3.2873 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 3.3179 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 -0.4953 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 3.6091 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 0.1516 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 3.6017 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 0.3727 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -1.3342 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -1.5940 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -3.6097 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -2.1536 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -4.6287 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -3.6425 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -1.3515 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 0.0495 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 0.2412 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -2.4401 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -1.0397 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -4.7375 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -1.0021 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 0.4159 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -3.7510 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 0.5142 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -2.0433 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.6429 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 2.3919 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 0.8376 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -0.5699 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 4.2615 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 3.1799 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 2.3720 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 4.0969 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 -1.5742 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -0.1028 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 1.5805 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 4.5822 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 2.8556 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 4.3721 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 2.6296 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1030 0.0640 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3806 -0.0348 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2171 1.4660 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 41 1 0 0 0 0 4 18 1 0 0 0 0 4 54 1 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 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 16 2 3 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 M END > 70632959 > 1.2 > 1 121 33 15 118 126 177 180 12 66 128 75 147 9 119 31 162 152 64 49 186 87 100 10 97 129 133 77 125 114 144 167 21 54 178 26 94 11 71 182 123 161 127 59 41 74 141 14 188 158 166 32 143 134 90 106 112 98 22 187 155 88 102 122 107 40 76 172 173 83 130 185 115 93 45 171 132 111 16 79 56 109 61 135 67 82 65 42 23 81 157 103 175 57 124 62 139 38 165 189 131 151 169 55 149 108 110 96 137 159 142 163 183 20 78 116 95 44 25 145 153 5 113 181 84 136 30 50 13 140 160 91 35 19 27 80 18 184 73 148 46 70 29 17 105 53 43 86 24 138 99 69 179 120 63 34 39 156 104 176 47 85 174 164 170 58 36 6 68 51 168 7 48 117 92 28 72 101 150 52 89 2 154 60 146 37 3 8 4 > 21 1 -0.29 10 0.28 13 -0.29 16 -0.29 18 0.42 2 -0.68 22 0.06 24 0.66 25 0.29 26 0.28 3 -0.68 35 0.15 38 0.4 4 -0.68 41 0.4 42 0.15 5 -0.43 54 0.4 6 -0.57 8 0.14 9 0.28 > 15 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 3 12 14 15 hydrophobe 3 17 19 22 hydrophobe 5 7 8 9 10 11 rings > 26 > 4 > 1 > 0 > 1 > 0 > 1 > 1 > 0435C5FF00000001 > 34.058 > 50.747 > 10411042 1 17974284323209919274 10675989 125 18340208617130370856 10835480 77 18260268569009504891 12769317 202 18336540633517537140 13533116 47 18410572894873628677 13692115 27 17909545057081134482 13878862 14 18262498365315102877 14931854 50 18269854141007916796 15082195 135 18197476615003711943 15322687 12 18267304407533285040 15483637 11 17974002856216397653 19427546 62 18334015020696512219 20157964 124 18334858311992050591 21344244 78 18267568135979370762 23559900 14 18343009013701752259 23845131 108 18115028640056631674 255183 451 18127135165032250686 397830 11 17895769499498097211 4073 2 17968382333891632059 44555599 121 18342182103901486833 5047190 2 18198920131894584617 5312510 48 18336548312993175245 57676310 167 17629467864856077760 60111433 81 17630027498197713992 > 507.59 18.28 5.89 1.34 58.45 2.11 -0.65 1.78 5.96 -10.97 -1.87 -0.48 1.54 -1.35 > 976.149 > 310.2 > 2 5 10 $$$$