10100278 -OEChem-09042105383D 87 92 0 1 0 0 0 0 0999 V2000 0.3071 1.6109 2.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 3.2018 -0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 3.2738 -1.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.7102 -3.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 0.4740 4.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 -3.1647 -3.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 0.7343 0.5368 N 0 0 2 0 0 0 0 0 0 0 0 0 4.3649 -2.6720 0.6641 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4878 0.5320 1.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5213 -2.2054 -0.4695 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2186 1.2531 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.7360 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 2.0869 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 2.3114 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -2.0541 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 2.1001 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 -0.5471 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -2.4463 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 0.0520 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -0.9816 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 1.1225 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 0.4652 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -1.6691 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -4.1325 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 2.7351 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.1587 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -1.5612 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 1.4019 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 1.7705 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 2.5690 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1812 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 1.9639 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -0.3751 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.3484 2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -2.2396 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 -1.6085 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 -2.0528 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -0.2222 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -1.5162 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -2.1476 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -2.5918 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -2.6392 -2.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 4.0013 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 4.0047 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -3.1822 -3.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 0.9281 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -2.7863 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 2.8453 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6184 2.2090 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 3.3344 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 1.6231 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 -2.2802 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 -2.4470 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.3215 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 -0.1015 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -3.5118 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -2.1810 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 -1.5136 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -1.1999 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 0.5217 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9752 -0.5613 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7795 0.5768 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 1.1460 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 -4.4943 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -4.4556 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -4.6420 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 3.3545 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -0.7623 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6055 1.9567 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 0.0658 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -3.2508 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.2655 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 -2.0365 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -1.9737 4.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -2.1598 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -2.9755 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 1.0250 -3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 3.3989 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 4.8484 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 4.4197 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 5.0285 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 3.6069 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 4.0677 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -0.0789 5.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -2.1689 -4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -3.8140 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -3.6320 -4.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 34 1 0 0 0 0 2 30 1 0 0 0 0 2 43 1 0 0 0 0 3 32 1 0 0 0 0 3 44 1 0 0 0 0 4 31 1 0 0 0 0 4 77 1 0 0 0 0 5 38 1 0 0 0 0 5 84 1 0 0 0 0 6 42 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 21 2 0 0 0 0 12 19 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 25 2 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 28 2 0 0 0 0 20 27 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 29 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 30 1 0 0 0 0 25 67 1 0 0 0 0 26 31 1 0 0 0 0 26 68 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 69 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 38 2 0 0 0 0 35 39 2 0 0 0 0 35 71 1 0 0 0 0 36 40 1 0 0 0 0 36 72 1 0 0 0 0 37 41 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 M END > 10100278 > 1.8 > 1 135 113 81 160 106 155 143 35 47 99 151 180 213 62 60 148 208 86 164 3 27 185 114 94 116 124 115 55 149 190 95 50 16 111 133 108 18 40 212 90 107 192 125 140 79 41 163 217 119 87 96 9 8 194 120 209 31 121 54 109 207 91 33 130 219 214 220 200 173 63 141 36 39 110 188 156 71 103 104 126 11 176 10 189 15 70 118 34 75 122 215 206 67 93 74 89 84 53 127 17 179 193 98 48 186 204 123 14 13 6 144 178 166 203 139 142 191 196 92 97 58 183 211 46 105 57 80 72 174 131 205 77 59 147 150 210 82 20 154 158 134 177 198 78 23 184 165 172 24 52 28 22 117 162 29 137 88 42 169 65 152 187 112 170 159 168 102 157 66 21 61 171 51 195 145 181 216 153 2 218 197 175 83 26 68 45 146 201 202 69 37 182 43 56 5 25 64 132 30 161 167 129 19 32 100 44 128 221 199 76 38 138 136 73 4 49 101 7 12 85 > 58 1 -0.17 10 0.41 11 -0.14 12 -0.14 13 0.27 14 0.14 15 0.27 16 -0.14 17 0.14 18 0.14 19 -0.14 2 -0.36 20 0.14 21 -0.15 22 0.27 23 -0.14 24 0.27 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.08 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 0.08 43 0.28 44 0.28 45 0.28 5 -0.53 6 -0.36 60 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.45 8 -0.81 84 0.45 9 0.41 > 10.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 cation 1 8 cation 6 11 16 21 25 29 30 rings 6 12 19 26 28 31 32 rings 6 23 33 34 35 38 39 rings 6 27 36 37 40 41 42 rings 6 7 9 11 13 14 16 rings 6 8 10 12 15 17 19 rings > 45 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 009A1E3600000001 > 168.837 > 71.096 > 11421498 54 18196642102726217526 12107698 1 17969511398418413194 13726171 33 17773897443540097233 14040221 299 17345752976367850086 144659 39 18273214162299376950 15001296 14 18334860510898982583 15351334 14 17677317421105583805 15406563 5 17458631069390103741 19319366 153 18339082592748500571 20511986 3 18408039624130397445 20764821 26 17988626494056627615 21223535 225 17531801347065980292 463206 1 18188221973544201457 > 880.9 13.51 4.99 3.67 3.47 1.03 -0.38 -0.6 1.76 -2.23 3.31 -0.01 -1.87 -5.1 > 1924.638 > 478.4 > 2 5 10 $$$$