45267187 -OEChem-05042420243D 54 58 0 0 0 0 0 0 0999 V2000 2.8763 -2.3185 1.7400 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -3.0815 -1.6776 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.6715 -1.8063 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -1.7387 3.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -3.7457 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 2.0546 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 0.0544 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -1.4442 0.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 1.3126 -0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.9028 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.2472 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -1.6090 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -0.6270 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -0.9078 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -2.6857 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.7921 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -2.3578 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.4643 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 0.7439 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -1.0899 -2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 0.4233 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 2.9670 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.5884 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -1.9111 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 0.7509 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -2.4076 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4315 -0.2525 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 -1.5836 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 4.2276 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 3.5058 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 5.1165 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 4.7624 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 3.0182 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5779 -1.0302 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -0.4864 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -3.5579 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -0.1677 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -2.9795 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 0.3904 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 -0.5016 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 1.1869 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -2.9634 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -3.0065 -4.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 -2.4148 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 4.5106 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 3.2391 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 6.0973 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 5.4668 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 2.8582 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 3.0652 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 3.9976 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2382 -1.5343 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 -1.7251 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 -0.6043 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 6 25 1 0 0 0 0 6 33 1 0 0 0 0 7 27 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 26 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 32 2 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 45267187 > 1 > 1 43 176 66 181 157 147 104 30 154 51 146 49 112 196 175 97 186 139 131 76 32 149 108 85 141 148 121 7 129 50 134 111 8 110 118 132 89 127 18 65 9 56 150 101 122 33 15 167 151 24 58 95 126 31 124 188 116 200 109 106 55 156 123 180 36 16 160 138 28 192 75 120 197 2 99 80 83 117 140 135 29 198 179 3 166 184 113 170 87 48 5 128 105 35 4 193 19 90 54 23 25 38 125 102 41 42 17 115 96 26 63 107 10 114 47 44 144 62 6 71 77 13 72 27 130 177 12 59 53 189 92 145 39 133 21 69 159 153 93 60 81 161 142 14 183 201 163 40 64 57 78 143 195 88 11 46 152 173 137 94 199 74 155 158 169 178 22 45 82 37 68 165 70 164 20 191 86 79 61 136 162 67 194 171 174 84 187 73 52 190 34 185 119 172 168 103 98 182 100 91 > 45 1 1.45 10 -0.01 12 0.19 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.38 2 -0.08 20 -0.15 21 -0.15 22 0.04 23 0.23 24 -0.15 25 0.08 26 -0.11 27 0.08 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.28 35 0.42 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.36 7 -0.36 8 -0.7 9 -0.57 > 7 > 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 2 12 13 20 26 rings 5 3 9 19 22 23 rings 6 10 11 15 16 17 18 rings 6 14 21 24 25 27 28 rings 6 22 23 29 30 31 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02B2B8F300000001 > 93.5667 > 55.919 > 10439779 11 18408595976892635384 10675989 125 18267871768814252121 12156800 1 17402055496550484766 12788726 201 17904503808966936726 15001296 14 18408604799404034661 15274700 256 18192717740533891446 15664445 248 18341898463512217710 161222 619 16964668078424061787 17980427 23 18054478522193738466 18681886 176 18340764858228636410 19311894 1 17910408190703795005 21304303 282 16980664847775079180 21860390 5 18341056293560683846 23559900 14 18272661168143801943 376196 1 17907863151849613312 46194498 28 18201723963886031159 508180 173 18265352641276090784 513532 50 18413670193232526334 57527306 92 18271232907662255778 5895379 119 18129384804276133177 6086070 43 18263635183203171005 > 677.81 11.82 6.1 2.31 27.98 7.77 0.4 -1.51 3.21 -7.71 -0.89 -3.33 -1.99 0.47 > 1461.64 > 373.5 > 2 5 10 $$$$