21563 -OEChem-04192417023D 37 38 0 1 0 0 0 0 0999 V2000 -2.6556 0.5969 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 0.1032 0.2406 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7650 1.0732 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -2.0151 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 0.7273 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 0.4707 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.9269 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -1.2640 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 1.5034 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 0.7949 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 2.5153 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -1.7894 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 2.7757 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 2.6660 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -3.1437 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 1.3207 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.3276 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 -3.9345 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 0.3593 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 1.7975 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 0.8593 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.6098 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 1.7808 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 0.4392 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.2854 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 1.2253 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 1.1963 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 2.9891 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 3.0011 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 2.7528 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -1.2354 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 3.6800 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 3.4671 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -3.5838 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 0.7468 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -3.9002 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -4.9924 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 21563 > 0.8 > 17 48 172 146 179 63 210 82 181 194 201 162 148 158 203 118 110 42 67 107 163 9 164 211 180 169 41 168 62 43 154 106 196 140 208 141 58 79 200 190 119 123 149 81 109 195 115 120 13 35 161 132 205 125 165 138 206 184 185 61 86 143 186 98 83 127 2 70 69 22 97 40 199 114 134 57 136 92 12 113 117 104 121 167 31 198 91 33 51 133 103 176 39 178 99 182 129 150 37 173 26 126 189 102 11 209 144 76 135 101 56 160 156 73 34 116 60 131 147 111 59 3 183 5 88 108 29 16 177 32 68 155 94 202 112 87 55 128 27 124 46 49 36 72 207 6 175 18 153 24 166 96 204 38 122 188 152 15 139 65 44 174 80 64 137 74 52 85 142 197 19 10 100 84 54 157 93 105 28 89 7 151 50 193 75 90 71 78 20 47 30 191 77 171 25 4 66 8 159 53 95 212 14 187 170 145 130 23 192 45 1 21 > 25 1 -0.28 10 0.27 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.01 17 0.16 18 -0.15 2 -0.84 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.37 6 0.27 7 0.55 8 0.41 9 -0.04 > 6 > 6 1 1 acceptor 1 2 cation 1 3 cation 1 4 acceptor 5 1 9 13 14 16 rings 6 4 8 12 15 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000543B00000011 > 49.3398 > 30.447 > 10871710 139 17395317048944920340 11357001 24 18191869139681562122 11370993 70 18410570652452346196 11833330 49 17904191873512684369 121448 382 18272362083811642369 12173636 292 18339074994803160636 12500047 106 18411976988460203104 12553582 1 17547012291973556106 12643181 29 18339370665817890206 12788726 201 17973156515925406866 13004483 165 17906445885524709834 13052359 8 18337666515922841570 13583140 156 17168142355730107904 138480 1 17473825022145500671 14178000 22 18409440380347936900 14250199 8 17907576926760645805 14508225 48 17694212679100458463 15042514 8 18193282016244369131 15502722 9 18123750859677647621 16752209 62 18268418208817766074 167882 2 18193278490619375366 17539 30 18053373581067650862 20645476 183 18336255804050120568 20671657 53 17188406067614928287 21029758 27 17473277946476147234 21285901 2 17913792757512546895 21524375 3 18260546701763265440 22182313 1 18268170724059424054 2255824 54 17908421347195148975 22907989 373 18122076552386861468 23402539 116 18127409179866733751 23419403 2 17197471794304895727 23598288 3 18189341349827848410 2748010 2 18192739785313228403 3071541 12 17907300944667064737 3091708 16 9196064016343237346 352729 6 18412552028356074992 4409770 3 18265327494358811975 474 4 18194960729981450681 474229 33 18409167740466730571 532947 4 18053106121213071494 559249 180 18335133190526521506 6025842 7 18122334689091657477 6138700 20 17907862800074492270 68521 5 17977670032436863654 7164475 11 18048599515139924028 7364860 26 17908137677363575465 81228 2 17907600346753029058 84936 182 17984135968209758808 90316 7 17907026423237378506 9981440 41 18337948991727283137 > 349.62 6.52 4.88 0.9 6.45 4.65 -0.05 -7.62 0.56 -2.35 0.61 -0.12 0.11 0.43 > 726.816 > 200.8 > 2 5 10 $$$$