69096380 -OEChem-03282419213D 43 46 0 0 0 0 0 0 0999 V2000 -0.4413 0.8087 1.6166 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 1.1553 2.3393 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 -0.8620 2.2950 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 0.8828 -1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 0.1269 0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 0.5229 -1.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -0.7861 1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 2.7446 -0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -1.6445 1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -0.2053 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -0.7453 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 2.0071 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -1.6565 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 1.7977 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -0.0009 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.9652 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.1139 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -1.8507 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 -0.9360 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 3.2694 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -2.1722 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 0.3100 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -1.5456 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 -1.3541 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 4.2697 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 3.9591 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -2.5733 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 -2.3817 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -2.9913 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 0.6897 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 0.1159 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.2619 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -2.5543 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 3.4851 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -0.2535 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -2.9112 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -1.3219 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -0.8855 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 5.2609 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 4.7038 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -3.0610 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -2.7046 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -3.7936 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 26 2 0 0 0 0 9 21 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 28 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > 69096380 > 0.8 > 1 29 144 78 55 143 168 162 26 195 82 151 104 170 175 141 163 153 188 152 75 138 142 106 173 122 187 112 74 105 184 194 49 148 166 95 111 118 60 190 196 70 93 84 181 129 63 147 96 42 21 71 192 117 35 34 61 145 198 19 160 149 158 113 136 94 59 66 67 91 180 10 7 185 40 17 156 182 14 16 58 64 165 132 92 54 121 77 189 83 56 114 155 39 76 186 123 146 73 137 5 119 86 103 8 90 133 178 176 169 11 140 100 124 79 126 128 131 159 134 45 191 47 51 9 44 98 108 37 197 174 109 99 164 161 193 157 116 85 179 120 183 88 81 150 48 31 33 20 65 23 27 68 15 41 89 72 167 139 107 97 38 115 80 52 50 172 125 4 43 130 24 22 13 110 62 30 12 177 25 87 69 171 32 2 57 127 101 102 6 18 135 154 46 53 3 36 28 > 42 1 -0.34 10 0.1 11 -0.15 12 0.09 14 0.41 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 0.14 22 1.32 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.48 6 -0.6 7 0.3 8 -0.62 9 -0.71 > 6 > 10 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 5 7 9 11 13 21 rings 6 10 11 13 15 17 18 rings 6 19 23 24 27 28 29 rings 6 8 12 14 20 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041E53BC00000001 > 107.2206 > 50.838 > 11370993 144 16986596347729027566 11552529 35 18128824040872444216 12107183 9 18342192068130102811 12293681 25 17533783972789485059 12363563 72 18334863822239698326 12553582 1 18265354878959313750 12788726 201 18117582642195465892 13004483 165 18342177786672941749 13083527 12 18340202002969788572 13583140 156 16271643378343910538 13782708 43 18129383692946000030 13878862 14 10157492295984174931 13911987 19 17538585587482428956 14178342 30 17987532436857910839 14844126 61 18263923224641304584 14950920 106 16916233148302135730 15342168 16 10519717656831498819 15513586 35 13540166318531930842 16114785 44 17697878072947856201 1813 80 18341900731149149855 20771845 35 18128231537159433944 20775438 99 17467623136942940939 20832881 197 18187651327684157825 21133410 52 17696734929633199350 21133410 58 18267289015093975727 21304303 282 17539945313528892549 21421861 104 17913233093804510273 21796203 349 18121249663908483962 23559900 14 17096084830490459607 3027735 51 18041277652098669867 394222 165 17268645595795255645 4015057 19 14996295699591907902 463206 1 18187366570783702067 469060 322 18341622502920236835 484985 159 18191020097508671191 56638632 33 18057313101455410123 57527293 21 18341902836210411792 57527585 103 16445345290082776202 613672 6 18340760485856795583 7970288 3 18408040736132028427 > 544.21 10.94 4.47 1.83 6.07 4.8 0.44 -15.07 1.99 -1.23 -0.68 -0.32 -0.51 -0.54 > 1213.87 > 288.5 > 2 5 10 $$$$