60517536 -OEChem-04252410303D 59 62 0 0 0 0 0 0 0999 V2000 -2.0913 1.1105 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 -2.5307 -0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 2.8926 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -0.6668 1.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -0.7051 -1.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 -0.8272 0.8804 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -1.1390 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -0.3228 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -1.0906 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -0.7648 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -1.5048 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -0.6973 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 0.5884 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -1.4700 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -1.0383 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5566 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 -2.8703 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 1.7796 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.1035 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 1.6611 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8924 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 2.8316 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2141 -0.3256 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -1.1877 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 1.0455 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 1.5546 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 -0.6785 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4530 0.6925 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -3.0272 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0005 3.3446 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -2.1858 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -0.4475 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 0.7493 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -0.0883 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -1.7605 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -1.7906 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -0.1132 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -1.3987 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5658 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -2.0909 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -0.9079 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 -1.0165 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -3.0049 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -3.1762 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -3.5464 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 1.8599 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 1.6150 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 3.8139 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 3.7078 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -1.8366 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 1.7741 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -1.3451 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 1.0202 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 -4.1044 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -2.5563 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 -2.8542 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9326 3.1408 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9166 2.9391 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 4.4325 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 60517536 > 1 > 3 137 164 46 152 119 47 128 150 138 76 91 105 108 54 80 117 173 78 118 132 77 27 122 181 99 81 153 72 148 60 116 135 45 180 157 121 110 134 129 53 131 169 170 136 73 95 34 160 125 97 102 112 141 182 109 144 63 171 166 58 89 96 35 67 113 127 85 145 139 83 22 24 151 159 142 75 154 174 123 79 177 52 162 17 94 70 143 7 41 44 23 165 61 51 163 30 158 29 111 8 65 100 90 168 84 175 62 167 32 87 114 86 172 16 10 28 59 133 5 120 26 156 155 176 57 88 21 93 103 43 124 146 115 68 147 104 106 149 56 25 64 48 20 31 39 19 71 179 42 74 13 36 69 2 98 140 9 37 11 50 130 126 49 82 12 92 107 178 38 101 40 4 18 6 1 14 55 66 15 161 33 > 36 1 -0.57 10 0.27 11 0.27 12 -0.18 14 -0.33 15 0.33 16 -0.15 17 0.18 18 -0.15 19 0.57 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.81 42 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.18 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 5 5 12 13 14 16 rings 6 13 16 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 4 7 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039B6CA000000003 > 86.6186 > 55.913 > 10 15 12757442639381266219 11089746 13 18187082858587238370 11204353 107 17272280516959834398 11331351 85 17176835983992070146 11399510 152 10953749923108603159 11991303 11 17131542933967248175 12422481 6 13551456091046170922 12895837 130 18261116287973954797 12988421 55 15357693072803278569 13627175 4 14620798193133364165 13690498 29 18129091407325283895 13782708 43 14333412224805598206 14118638 360 17312821593993829827 14251764 30 11959742555319957296 14528608 73 18408322198497117570 14556957 393 17203340995785148585 14664723 55 17913493442265451561 15082195 135 18201717306385938160 15183329 4 18273498970044101898 15188451 53 10447631497430276481 15510800 12 13326559801089590597 15530120 55 18199746002111680948 19246450 95 12758522411434165672 20511986 3 18040987411446733085 20691028 202 17458628857265609525 21033648 29 17458357346243481424 21298829 104 17894912918929828565 21424621 283 17894631435652736025 21599406 157 18202283623504269743 21774942 28 18334009467851872504 21968339 14 18343585157894621792 23559900 14 17774994683462405387 24771293 8 18040999596316886468 25222932 49 13326572905034543876 2748736 6 17313104198061213244 2838139 119 18261111923975757200 34797466 226 18341898501966164627 3862424 121 16987141937704369983 393628 194 17604438516876427948 4098825 35 18342742905975269995 42767 28 18341895186072298424 44249763 50 18339345444672720593 44317340 157 18412834585479791906 50009960 94 15694926337253187286 504579 68 17917723396086707564 5104073 3 16443064993361204425 5265222 85 18342735239643523063 5385378 56 16732981977474104218 543368 44 17967529074212966161 59682541 52 18202003192636829254 6898599 12 18410567393273359895 77296 10 18271530908723503396 > 584.83 21.65 3.39 1.79 7.1 1.46 -0.78 12.35 11.41 0.87 1.24 0.07 -0.93 0.93 > 1258.36 > 322.8 > 2 5 10 $$$$