6446788 -OEChem-03282422123D 32 32 0 0 0 0 0 0 0999 V2000 3.7748 -0.1632 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 2.2661 0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -2.1029 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 0.6537 -0.1406 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6960 -1.3906 -0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -0.6843 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 1.2723 0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -0.2028 -0.2230 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9791 0.0323 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 0.1687 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -0.6340 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -2.0802 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -0.0391 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 1.3698 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 1.4163 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -0.9090 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 -0.8680 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 1.7975 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 0.0975 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -1.6845 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -2.5263 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -2.6286 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -2.1566 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 2.3036 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -1.2949 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -1.6740 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 2.3495 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 2.4158 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.9094 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 -0.4092 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 0.5468 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 0.9193 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 6446788 > 0.8 > 2 14 21 27 32 18 4 6 25 8 9 3 26 30 15 7 10 1 31 20 12 29 24 23 17 13 33 5 11 16 19 22 28 > 20 1 -0.43 10 -0.07 11 -0.11 12 0.26 13 0.03 14 0.08 15 0.49 16 0.71 17 0.28 18 0.06 2 -0.57 20 0.15 24 0.15 3 -0.57 4 -0.52 5 -0.52 6 0.05 7 -0.57 8 0.96 9 0.14 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 6 7 9 cation 5 6 7 9 10 14 rings > 19 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00625EC400000002 > 48.106 > 35.602 > 10968037 39 18413109467755627270 11806522 49 18411699889769979552 12236239 1 18409730647075060790 13288520 33 18202847638524845972 14115302 16 18411703218195599589 14170010 4 18335701671638482768 14576447 43 18410851066661876866 15536298 74 18270959149961177176 17834072 33 18412826902136713900 17834072 8 18408878530354211869 18186145 218 17749378300492422315 200 152 18342174475110725179 20279233 1 14476964506136246725 20612939 158 18041286555713320772 21267235 1 18413116073283596123 221490 88 18265338497901435746 2255824 54 18113619018804221338 23402539 116 18130782348322326661 23402655 69 18334853866632061165 23557571 272 16486980544405305177 23559900 14 18272361018453979584 335352 9 18342174462806156645 34797466 226 17274831289779361756 34934 24 18334573499883597970 350125 39 18338237064264662505 3545911 37 18409449189167436619 5104073 3 18341612671987471275 58051976 100 18410853295818468975 7364860 26 18271241737424192264 9981440 41 17326617397931023712 > 346.72 10.77 1.98 0.86 3.05 0.1 -0.19 -2.13 -1.53 0.12 -0.11 0.14 0.3 -0.73 > 717.969 > 199.3 > 2 5 10 $$$$