67562855 -OEChem-03282418313D 65 69 0 0 0 0 0 0 0999 V2000 5.7680 -4.0400 0.8932 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -3.2456 -0.7476 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 2.3106 -2.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.3371 -2.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.4598 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 2.3944 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -0.0094 -0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 2.8147 1.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 -1.8676 -2.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 3.1714 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 4.0642 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.2663 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 3.2608 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 1.5227 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 1.7396 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 1.1109 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 2.6975 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 2.0262 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 1.2514 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -0.4534 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 1.6345 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 0.5652 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -0.7539 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -1.6665 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 0.3655 2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -1.3631 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -1.8418 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -0.8430 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -2.7743 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -1.4851 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -2.1037 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -2.4732 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -2.2853 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -2.7821 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 -3.3309 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 3.8132 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 4.8043 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 4.6256 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 1.5389 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 2.8798 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 3.9837 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 2.6585 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 0.7901 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 0.9603 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 0.9499 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 2.0709 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 1.8360 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 0.5405 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 0.3991 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 3.4718 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 3.1922 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1529 2.1442 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.0389 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -1.4732 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8549 1.1339 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 -2.7658 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 3.0418 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 3.5424 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 -1.0022 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -3.6763 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 -3.0738 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 -2.5098 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.1716 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -1.8171 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -2.7353 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 32 1 0 0 0 0 2 35 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 M END > 67562855 > 1 > 3 155 117 200 74 46 190 165 185 133 184 25 62 125 16 121 29 58 37 214 178 132 152 10 98 85 157 144 23 48 206 15 135 194 47 198 140 27 150 13 118 8 213 60 45 28 1 149 130 107 111 205 192 99 77 188 103 36 81 216 203 177 212 202 199 126 44 7 164 158 131 163 55 208 167 168 123 201 64 196 17 75 2 53 173 76 174 106 108 119 169 124 40 83 171 33 160 35 51 94 170 136 195 154 151 50 104 57 193 61 72 4 162 175 159 139 88 134 147 82 63 145 112 18 143 215 43 153 138 115 182 22 181 9 127 109 21 128 20 102 197 141 105 73 116 142 183 137 14 146 38 187 113 49 69 93 65 26 176 110 31 19 30 5 78 67 42 68 179 186 84 70 120 114 156 204 90 66 211 191 56 161 148 189 34 91 80 39 166 86 207 24 32 54 92 97 122 209 210 101 6 172 41 129 95 71 79 180 89 100 87 12 11 59 52 96 > 39 1 -0.12 10 0.3 13 0.27 14 0.27 15 0.27 18 0.71 19 -0.24 2 -0.08 20 -0.15 21 0.08 23 0.44 24 -0.14 25 -0.15 26 0.11 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.14 32 0.04 33 -0.15 34 -0.15 35 0.16 4 -0.02 46 0.37 5 -0.81 55 0.15 56 0.15 57 0.4 58 0.4 59 0.15 6 -0.73 63 0.15 64 0.15 65 0.15 7 0.05 8 -0.88 9 -0.41 > 8.2 > 13 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 acceptor 3 15 16 17 hydrophobe 5 2 32 33 34 35 rings 5 4 9 26 30 31 rings 5 7 19 20 21 22 rings 6 20 22 24 25 27 28 rings 6 5 10 11 12 13 14 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0406ED6700000003 > 57.8824 > 66.064 > 11578080 2 17603874390781780509 12422481 6 18412821365475548072 12633257 1 18121793737707109147 12655387 17 17751353981544499169 12741549 16 15116807499702694551 13140716 1 17834109023901624436 13583140 156 18048021991735323831 14028597 1 17626936823009922399 14040221 10 17131559332437148730 14295346 376 18410862028231046806 14363568 33 18411978036606036808 14725015 67 17324904977089818293 14950920 106 18409173177732590131 14955137 171 18056206782605384126 150020 26 18342171125126113344 15064986 96 17987805089903015657 15274700 147 12308385735410715346 15274700 34 18341343198193961705 16120349 306 18128814320839363321 20028762 73 18052536861672753718 20721686 56 18264751191837182098 22956985 138 18114475559800542275 3459 110 18410572847249206387 35225 105 16525844195906660636 3737641 26 18337106775017099824 392239 28 18191588768596037539 42626532 9 17831569887088265882 469060 322 18117826922913064237 56638632 33 18411702097568118083 57091435 65 18412262831202154880 6287921 2 18342463633689223203 86090 222 17168153380984744371 > 689.36 11.37 5.81 2.38 1.79 0.66 0.22 -6.04 -8.47 -8.08 0.01 0.96 -0.18 -0.02 > 1476.868 > 387.4 > 2 5 10 $$$$