60156841 -OEChem-04192422523D 80 83 0 1 0 0 0 0 0999 V2000 3.6104 2.2374 -1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 3.1230 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -2.3783 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 1.8700 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -3.8981 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -1.4342 0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 1.9624 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -1.1771 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 0.3362 2.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 1.0922 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2097 0.6015 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 1.8354 -1.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2903 -0.0687 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -0.3077 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4256 1.1256 -0.6703 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4754 1.6471 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.0100 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 -1.3813 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.0522 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 3.0934 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 0.4314 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -2.2350 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 2.1700 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 2.7941 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 0.5147 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -0.3448 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -3.2795 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 4.1156 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 -3.7693 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -0.1713 2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -4.7523 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 -4.7928 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8585 0.2726 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 -0.2116 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 0.6573 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 -1.5446 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 0.1933 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1747 -2.0087 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 -1.1397 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 2.7794 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 0.0282 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 1.4244 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 1.1591 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.8415 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 0.7524 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -0.8528 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 3.9730 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 2.9624 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 3.3622 -3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.3932 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 0.6248 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -2.7386 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -1.8107 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 2.9821 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 1.3840 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 2.5748 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7404 2.4666 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 3.6567 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 3.1483 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 0.0111 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 -0.2386 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3067 0.9141 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 1.2410 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 3.6827 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 4.5375 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 4.9142 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -3.4633 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 0.2050 3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 -1.2647 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -5.3557 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -5.3717 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -0.1083 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9450 1.3652 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4101 -2.2317 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 0.8086 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 -3.0467 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -1.5024 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 3.7835 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8067 2.8737 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 2.4338 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 35 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 21 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 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 29 2 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 39 2 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > 60156841 > 1.2 > 7 82 11 36 224 18 202 102 76 133 210 149 227 66 138 46 59 42 114 109 95 99 226 41 73 195 128 205 119 159 90 55 103 157 171 215 183 229 101 80 23 27 206 150 53 204 83 50 67 197 221 84 39 140 189 230 194 203 65 14 199 218 86 146 112 208 162 77 118 161 144 122 96 184 169 29 34 228 125 143 216 10 70 12 94 130 48 200 214 49 117 131 186 98 72 209 9 136 222 57 153 79 16 185 38 196 60 191 88 26 20 155 87 97 212 219 172 105 71 58 178 170 68 43 104 151 145 78 124 154 100 168 201 52 6 121 173 81 51 177 193 35 175 225 223 19 1 217 182 116 44 115 141 108 89 92 134 207 3 156 139 198 181 160 61 63 106 5 24 158 147 213 74 180 163 37 179 54 174 127 25 30 123 187 85 188 56 132 91 93 64 166 137 176 15 113 69 2 120 28 164 62 107 220 129 13 135 21 31 211 192 40 110 45 126 148 190 165 32 111 142 75 17 4 47 167 22 8 33 152 > 43 1 -0.56 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.42 17 -0.29 18 0.57 19 0.66 2 -0.43 21 0.06 22 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.01 33 0.14 34 -0.14 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.28 46 0.15 5 -0.28 6 -0.57 63 0.37 67 0.15 7 -0.36 70 0.15 71 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.47 9 -0.73 > 13.2 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 16 23 24 25 hydrophobe 5 5 27 29 31 32 rings 6 1 10 12 13 15 17 rings 6 34 35 36 37 38 39 rings 6 8 10 11 13 14 18 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395EBA900000007 > 113.6739 > 60.925 > 11135926 11 18411987983080517682 11399939 17 17346312644644906926 11513181 2 18128263289441222582 12422481 6 18040710398893297354 13636023 20 18131351933657367958 14068700 675 18051686651237272050 14118638 360 18272649069864500807 14415360 78 18052813942988312204 15081414 286 18261684704713510961 15183329 4 16370716058717521761 15274700 232 17044017087901600919 17349148 13 17775568637528025539 18365409 1 17840866592771144438 23559900 14 18114187372037621139 32027 91 18189620432181871219 4017518 198 18269849769553811358 4144715 1 18334582296456531683 508706 21 17386002811748019989 513532 50 18130238098735958678 5265222 85 18045518653726571508 > 772.13 16.29 5.38 1.97 16.18 4.78 0.05 -0.46 -1.06 -8.85 -1.4 2.27 -0.57 0.33 > 1648.751 > 425.6 > 2 5 10 $$$$