56662649 -OEChem-05102418453D 53 56 0 0 0 0 0 0 0999 V2000 -3.4516 1.2465 -2.5106 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -2.2792 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -0.4166 -0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 1.5200 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 4.6045 1.7287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 0.7423 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -1.0887 -1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -1.0234 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -1.3303 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -0.0725 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 -1.3845 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -1.6853 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 1.1900 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 2.6315 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 2.9197 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 3.4979 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 2.0711 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 4.0493 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 4.8521 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 2.5260 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.2082 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -2.2123 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -2.0622 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -3.1484 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -3.4487 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -4.3848 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -4.5349 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -2.9873 2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -1.9306 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -0.3386 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -0.8596 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -2.2474 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 0.1331 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 -0.9035 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 -1.8911 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -0.4931 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -0.8046 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -2.4131 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.0450 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 2.0119 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 0.8991 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 3.3538 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 4.3103 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 5.7441 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 3.5122 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.3611 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -1.1204 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -3.5799 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -5.2399 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -5.4976 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -2.9818 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 -2.0505 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -3.7996 3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 16 2 0 0 0 0 5 19 1 0 0 0 0 6 17 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 56662649 > 1 > 1 84 15 147 117 21 119 186 41 33 77 198 79 59 92 131 45 128 97 141 132 31 108 143 180 2 127 122 104 9 182 185 103 191 94 62 12 114 17 37 32 172 74 153 160 126 183 99 24 112 178 155 89 14 190 173 166 106 39 164 152 151 5 123 120 116 25 48 159 38 115 105 46 124 27 177 102 100 138 10 55 179 4 82 20 51 161 50 52 167 85 139 107 68 88 16 111 64 86 176 67 169 162 53 137 47 98 133 57 87 73 168 149 121 42 109 34 43 70 101 181 66 194 93 36 118 150 144 174 146 187 76 91 125 154 56 129 49 145 22 78 148 63 28 71 6 18 189 65 195 136 96 40 75 54 60 188 44 175 26 142 196 19 192 140 35 30 113 69 90 110 61 171 95 156 8 157 11 81 130 29 163 80 165 134 3 7 193 83 184 197 158 72 13 170 135 23 58 > 38 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.1 15 0.05 16 0.16 17 0.17 18 -0.15 19 0.16 2 -0.56 20 -0.11 21 0.46 22 0.1 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.81 4 -0.87 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.57 7 -0.58 8 0.27 9 0.27 > 8.2 > 11 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 1 7 donor 3 6 7 21 cation 5 1 6 17 20 21 rings 6 2 3 8 9 11 12 rings 6 22 23 24 25 26 27 rings 6 5 14 15 16 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03609A7900000001 > 82.3657 > 55.822 > 10462674 369 17319040586353238922 10653451 467 17545606012607694752 10838868 158 18337383967832236984 11227688 84 18127688442893089404 11374522 58 17829350312577739203 114674 6 17615124824846842666 11488393 25 17977666738471663928 12202916 173 17477707702688684129 12293681 25 18050541209408463997 12712778 12 18116408432949834322 12788726 201 18337107848115397674 14251740 79 18187927239998114758 14251757 5 18333734593780959758 14363568 33 17837785778263827188 14659021 117 18340196393869055304 14844126 61 17987786411274888284 14866123 147 18410014326055919979 15351339 4 18046608041789213583 15419008 42 17109286830432186935 15463212 79 17692814787837464856 19315092 285 16983214593501980215 19611394 137 18342161281968068872 1979834 28 16822217589971575363 20775530 9 18118978111334456431 21133410 32 16879652568397233546 22440779 20 16266354719214692252 23466295 7 18408611365717927317 23559900 14 17826222180078352175 238918 7 17183894208343617312 3383291 50 18340486652158958793 3737641 26 18049178948576479780 395649 100 18337395925680955038 404807 14 18339932631380457131 4073 2 18055918689674751614 49967989 163 18267598923033227870 70634741 139 18259708900421303326 9982175 49 17181365907521476202 > 549.3 10.32 7.79 2.13 20.32 2.84 0.08 -13.12 -4.44 -6.78 4.85 -0.92 0.04 2.78 > 1163.353 > 310.2 > 2 5 10 $$$$