69081683 -OEChem-04262423273D 72 76 0 0 0 0 0 0 0999 V2000 -4.0314 3.2891 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 -1.5449 1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 1.7597 -0.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 3.0029 1.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -0.4725 -0.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 1.2810 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 1.1900 0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -2.7334 -0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 4.4200 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 3.1874 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 3.6155 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 3.9199 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 3.6224 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 3.9432 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 4.3540 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 0.8125 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 2.5510 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 -1.3629 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 0.3651 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -1.0107 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 0.7564 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 0.3729 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -1.9594 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -0.1809 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0337 -1.5404 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 -3.4681 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -3.4029 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -0.9793 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5543 0.9315 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 -1.7729 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 0.1379 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.2143 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -2.5908 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -2.5000 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -3.7358 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -3.5542 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -4.7900 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -4.6992 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 5.4713 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 3.4270 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 2.5710 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 4.0295 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 4.5497 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 2.9006 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 3.0010 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 4.6449 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 4.9887 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.5314 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 4.9749 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 4.7394 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 1.4142 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 2.3561 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.7198 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 1.8145 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -3.0278 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2835 0.1547 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -2.2699 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -3.5884 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -2.9426 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -4.4670 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -3.1314 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -3.1262 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -4.4923 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 1.9667 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 -2.8256 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3352 0.5717 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 -1.8315 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -1.6128 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -3.8118 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -3.4815 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -5.6813 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -5.5190 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 69081683 > 1.4 > 5 88 158 62 126 60 61 123 145 81 2 166 127 133 53 140 154 90 14 137 4 139 113 112 69 96 179 182 152 153 16 83 109 118 49 93 176 41 72 66 59 134 184 48 101 160 106 15 165 107 111 157 174 136 58 35 110 33 20 75 148 30 9 128 50 77 71 164 12 121 18 172 42 73 74 54 45 3 167 80 87 65 173 26 129 119 122 7 76 177 67 63 168 56 52 147 46 170 116 115 99 55 57 6 100 27 169 142 17 143 91 40 28 178 85 13 131 92 84 103 24 29 82 86 130 97 102 98 11 94 89 183 117 114 146 25 108 79 141 161 181 10 175 70 180 37 47 156 22 1 51 135 23 38 155 34 32 95 104 64 132 138 19 44 43 36 21 144 150 163 120 31 124 8 78 171 149 159 68 162 151 105 125 39 > 48 1 -0.57 10 0.37 15 0.3 16 0.72 17 0.69 18 0.41 19 0.31 2 -0.17 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 28 0.08 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.73 5 -0.62 51 0.4 52 0.37 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 8 -0.84 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 19 20 21 23 24 25 rings 6 22 28 29 30 31 32 rings 6 33 34 35 36 37 38 rings 6 5 6 16 18 19 20 rings 6 9 10 11 12 13 14 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 041E1A5300000005 > 137.4738 > 55.904 > 10254770 206 18338785793011472971 10290309 65 17615975400239376532 10305334 12 18057047905038162817 10439779 11 18409441501429587450 10794284 68 18269846483819323492 10928967 22 17403198370025565293 11136131 41 17831289876785060368 11146851 88 18410291432618270191 11204353 107 17907865359384318932 12202916 173 18272927211745837783 12218070 45 18338237055701017168 12758862 65 17489310836560309000 13347071 3 18341051899962276306 14026016 164 18338795619954460327 14394314 77 18340488846998725097 14725015 67 18412258442194296157 15274700 208 16700879687783258352 15320291 9 17905332827258930294 15320467 1 18411139142850230251 15351339 4 18262226708718215107 15419008 145 18264757767733286946 15781502 589 18268423529908420346 19301676 85 18338229492269104495 19315092 285 17560801091082874601 19611394 137 18272086072967282216 20764821 26 18051138287129684601 23559900 14 18265891535603139889 325973 47 18411427223787231607 3383291 50 18409730690558094755 354706 109 18268687481470973705 373842 8 18411419544121916916 437795 96 18196926884410306401 4394409 98 18261105241338882693 463206 1 18267873963468303833 50080093 196 17323803262454627603 6376802 137 17846780698107453377 9961470 85 18125430058835984169 > 740.4 16.58 7.94 1.3 6.18 1.64 -0.11 -7.33 0.04 -2.72 0.71 -0.28 -0.06 0.53 > 1600.492 > 401.7 > 2 5 10 $$$$