51359969 -OEChem-04192412223D 41 44 0 0 0 0 0 0 0999 V2000 -0.9829 3.9448 1.9444 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -1.2564 -0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.2176 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 1.7472 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -0.7658 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 -2.4501 0.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -0.6540 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 0.4097 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -1.6976 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -1.8774 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 0.0322 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 1.5422 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -1.9895 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -2.1969 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.2796 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 -1.4325 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 2.2387 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 1.8836 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -3.0341 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.5536 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 3.2766 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 2.9213 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 -2.9367 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 3.6180 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.8394 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 0.4600 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 0.8561 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -0.0438 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 0.8783 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -3.0514 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -1.6747 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 1.9970 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 1.3547 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -3.7794 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 3.1877 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -3.5848 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 4.4261 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 -1.3664 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5811 -0.2670 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 1.2533 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7142 0.8690 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 51359969 > 0.8 > 3 26 61 32 64 60 51 17 65 10 27 38 24 1 19 67 37 41 45 55 53 50 62 56 39 13 2 12 59 18 8 66 28 58 34 42 46 49 20 31 35 16 40 63 21 54 52 43 30 47 23 9 33 15 57 25 14 36 29 7 22 48 5 4 11 6 44 > 36 1 -0.19 10 0.14 11 -0.18 12 -0.14 13 0.14 14 -0.11 15 0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.71 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.33 6 -0.57 7 -0.33 8 0.32 9 0.23 > 5 > 7 1 2 acceptor 1 4 acceptor 3 5 6 10 cation 5 2 13 19 23 25 rings 5 5 6 7 9 10 rings 6 12 17 18 21 22 24 rings 6 5 10 11 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030FB0E100000003 > 50.941 > 35.638 > 10670039 82 18408042931650438102 1100329 8 17975686195548750282 11578080 2 16986625007887577231 11582403 64 15072809442342228701 11646440 116 18118132582914487691 12107183 9 17829598475534471946 12107698 1 18341333405193714556 12390115 104 18335431132112211966 12516196 113 18267583700904206671 12788726 201 18408879654950419339 12954195 1 18411428293471614782 13540713 5 18114733825238345722 13631057 29 18335416910858524326 13899415 154 18193286418823133131 14713325 29 18200886088575212406 14787075 74 18191303990483124855 14955137 171 18049736409783892259 15131766 46 15839564098009759384 17138139 8 17765104512573714357 17980427 23 17559135352879018747 18603816 31 12469458640108420448 20510252 161 18335979843563666790 21049683 271 17899981831322641487 21236236 1 18408323285334801006 21641784 216 18114192972289782564 21756936 100 18199746960348673556 23352939 185 18128543858279859235 23557571 272 18341617022873776558 23558518 356 18260841358052779050 23559900 14 18116705399419562918 23598288 3 18341599391848865023 25147074 1 18040710321784833378 283562 15 18334294296559887307 350125 39 18334010605780439262 352729 6 18195795272534966127 392239 28 18338799017257955960 469060 322 18040439922832407609 474 4 17905605506221779104 5048184 11 18264490572789384516 5104073 3 18261379024277112330 5171179 24 17914883460737242449 532947 4 17619901095137004481 59755656 520 18264775350595673380 7808743 9 18338517422359790272 > 500.22 10.25 4.77 1.15 15.52 2.7 0.18 -0.65 -2.14 -6.98 1.97 -0.19 0.53 -1.08 > 1113.211 > 269 > 2 5 10 $$$$