28596141 -OEChem-04242413133D 60 63 0 1 0 0 0 0 0999 V2000 -2.8797 0.4333 3.0071 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -2.0213 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -2.2661 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2599 -1.8088 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 0.9866 -0.5290 N 0 0 1 0 0 0 0 0 0 0 0 0 0.6838 2.0149 -0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 1.2912 1.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -0.7422 2.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -0.2291 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 0.6700 -1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9325 1.8017 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 0.0195 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 1.1093 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 2.5072 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.1138 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 1.9617 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -1.0115 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 0.3589 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 2.4049 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 -1.0656 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 0.1168 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 1.2799 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -1.7872 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -0.6046 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 0.0103 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 1.5093 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -1.5567 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -1.0300 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7386 0.4690 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 -0.8007 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -2.4163 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5900 -1.4905 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -0.7058 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.9592 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 0.0468 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 1.3642 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 2.8056 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 2.8501 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 3.3724 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 2.7206 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 2.7105 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 2.4057 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 1.7638 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 3.3533 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 2.2847 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -1.4268 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -1.2535 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 0.8710 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 -2.5278 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -0.4207 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -0.1087 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 2.4939 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -2.1173 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7469 0.7200 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -3.4605 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -2.2360 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.8010 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1825 -2.4068 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 -0.7489 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 -1.1897 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 28596141 > 1 > 1 30 99 70 81 120 85 100 37 73 69 94 75 95 90 56 115 68 111 6 52 107 79 116 108 46 77 67 22 117 66 114 55 60 119 63 50 14 89 121 64 23 15 82 98 25 110 7 12 105 97 33 88 62 102 43 49 118 87 34 93 72 53 47 10 42 58 113 92 106 71 83 103 101 24 112 36 54 80 86 20 74 18 16 84 78 76 26 35 11 59 65 96 104 32 9 31 51 91 19 109 28 2 41 13 45 61 3 29 44 27 40 57 5 8 38 48 21 4 17 39 > 41 1 -0.38 10 0.41 11 0.64 12 -0.12 13 0.21 14 0.3 15 -0.14 17 0.62 18 0.5 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 38 0.4 4 -0.36 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.87 7 -0.47 8 -0.49 9 0.41 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 6 15 20 21 23 24 27 rings 6 22 25 26 28 29 30 rings 6 5 6 9 11 12 13 rings 6 7 8 12 13 17 18 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 01B457AD00000001 > 116.6204 > 60.943 > 10554248 39 17095816417353808510 11991303 11 15357991082713119234 12166972 35 18335420162803434092 12236239 1 18408322181143434932 13583140 156 14201412564010165560 13911987 19 15502372318723094949 14068700 675 18408885126934225428 14279260 333 17750223721781432402 14931854 50 17894901950284513183 15183329 4 16950563268743694346 15461852 350 18341333319557962694 17349148 13 18187934950081569928 19377110 9 13398628321592292790 20028762 73 18334856079004702270 20775438 99 17761760063735558879 21521239 73 18186799209713302438 21814621 53 17488173791355348888 23559900 14 17703776042202232000 23569943 247 17763469418451078850 2838139 119 16877942711276956997 3383291 50 17418375818272295367 392239 28 14333117560353788388 4015057 19 17894640274733081772 4098825 35 16805869690444093069 484989 97 17386862762615649427 5326457 24 18200593588681658510 59755656 520 16950287291087616219 6086070 43 16588030134491319584 77296 10 18129660790938910038 9862886 166 17489866038081050158 > 624.86 18.1 2.5 2.21 9.82 0.01 -1.29 9.71 4.48 -1.44 0.86 0.07 0.13 -2.09 > 1329.448 > 350.6 > 2 5 10 $$$$