44142744 -OEChem-04232408323D 74 78 0 1 0 0 0 0 0999 V2000 -9.2478 1.4401 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 -0.8670 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 0.0168 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -2.9995 -0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0179 2.5315 -0.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -0.0023 -0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -2.7621 -0.9016 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -1.8763 1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 2.6538 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 2.8372 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0412 3.9647 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -1.9175 -1.3907 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0721 3.4673 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 -1.1626 -2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 1.5745 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 -1.4616 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 0.3524 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.6979 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -1.7713 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 0.6875 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 0.6040 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5650 -0.1614 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 0.6858 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 2.0691 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 -2.9497 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 -1.0123 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -0.1651 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 -1.0141 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 2.8276 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 2.7025 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -4.0059 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -2.0785 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -3.3196 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -4.1908 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -2.2634 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 -3.5182 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 4.2195 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 4.0942 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -2.7797 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 4.8527 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7642 2.0520 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 2.9851 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 2.3338 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 4.2145 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 4.8181 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -2.9839 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8322 4.4544 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0360 3.1463 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1360 3.5133 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.3774 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -1.5227 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 -1.9163 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3498 -1.7841 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 0.7589 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 0.8234 -3.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.3793 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 1.7807 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -3.4378 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -0.1915 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9784 1.3448 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -1.6432 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 -0.1557 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 2.3438 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7775 2.1211 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -4.6919 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -1.2390 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -1.8072 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -5.0167 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.5775 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -4.5840 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -3.2474 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 4.8100 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9013 4.5875 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8217 5.9364 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 39 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 39 1 0 0 0 0 8 67 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 20 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 29 37 1 0 0 0 0 29 63 1 0 0 0 0 30 38 2 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 39 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 40 2 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 44142744 > 1.6 > 1 114 186 124 164 23 162 141 102 190 24 83 61 205 177 25 10 60 160 113 51 47 100 71 201 8 180 115 148 118 169 176 87 20 42 200 62 198 29 66 193 46 96 35 144 82 126 196 207 36 168 27 76 133 187 130 33 43 204 104 203 134 81 184 37 140 88 84 156 91 136 179 30 4 153 58 5 147 137 206 54 65 112 194 17 120 28 22 158 154 213 9 172 92 211 127 209 123 175 85 52 89 122 129 38 78 195 155 40 26 50 19 161 45 12 109 70 152 77 183 131 59 56 63 202 48 7 132 143 101 119 210 69 72 103 149 146 163 57 32 197 2 93 6 97 142 116 44 165 151 74 150 117 90 21 111 18 73 94 39 125 16 107 80 178 181 86 95 41 166 55 128 199 98 191 75 174 212 167 170 53 139 159 189 49 11 208 188 34 79 105 3 138 108 185 14 171 68 135 106 67 64 121 110 173 15 99 31 192 157 13 182 145 > 58 1 -0.57 10 -0.2 11 -0.2 12 0.06 13 0.3 15 0.54 16 0.3 18 0.3 19 0.57 2 -0.57 20 0.09 21 0.54 22 -0.15 23 -0.15 24 0.09 25 0.12 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.2 37 -0.15 38 -0.15 39 0.57 4 -0.57 40 -0.15 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.51 58 0.37 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.15 69 0.15 7 -0.55 72 0.15 73 0.15 74 0.15 8 -0.55 9 0.05 > 13.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 20 22 23 26 27 28 rings 6 24 29 30 37 38 40 rings 6 25 31 32 33 34 35 rings 6 6 12 14 16 17 18 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A1909800000001 > 123.7057 > 50.748 > 10055352 69 18411149039589218867 10280341 67 18408036321310673637 11297010 23 18058176024942581806 11478447 147 17917708019782404761 11621639 179 18338529595104151494 11973864 196 18263351642848136767 12539747 72 18114465659906661963 12661589 4 9655309107787306518 12888983 3 18409166623306326425 14268113 111 18334294270854004445 14512766 119 18271533086536309255 14904525 67 18411133683972943778 15152005 77 9150875167634275337 15320295 198 18341902947763646968 15455200 26 18268693047796633560 17686467 74 18333737936499899395 20691028 202 18259989275222442743 21585482 111 18339928229433877176 21792965 106 18260835920914391492 21814621 53 18115317786425357730 23516275 100 18261946350634383997 3525247 18 18340203119456356176 3918712 181 18411696582323655601 393628 179 18261104184840257253 44880568 143 17988654011827982567 6289498 60 18335979843980568032 > 779.78 32.6 6.98 2.02 22.37 2.74 0.71 42.83 1.02 -3.11 -0.16 -0.86 0.46 8.36 > 1677.544 > 426.6 > 2 5 10 $$$$