113832 -OEChem-04262406213D 51 52 0 1 0 0 0 0 0999 V2000 1.1022 0.4561 -1.8381 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 0.5727 -2.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 1.5126 -1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -2.8701 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.0762 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -1.1422 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.6695 0.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6736 1.3122 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.2091 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -1.0365 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 -0.5972 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.6716 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.8537 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.9935 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 -1.5100 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -0.9681 -3.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 -2.5720 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -3.4038 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 2.7908 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 0.5963 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 3.1129 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -1.7673 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 3.5114 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -0.7142 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -0.8360 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -2.0043 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 -1.9206 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -1.1845 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -1.8910 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.0649 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 0.0820 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -0.9773 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 1.1057 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.8940 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 1.7173 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 -2.3640 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -1.8954 -3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.8211 -4.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.1382 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -2.3455 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -1.7807 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -3.4732 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -4.4401 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 -2.8826 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -3.4531 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 3.0911 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 1.4173 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 3.6587 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -2.7877 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 4.3765 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -0.9144 3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 2 0 0 0 0 14 35 1 0 0 0 0 15 22 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 113832 > 0.8 > 3 11 7 5 6 8 2 4 10 9 1 > 31 1 1.09 10 0.11 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 0.39 50 0.15 51 0.15 7 0.27 8 -0.14 9 -0.14 > 7 > 5 1 2 acceptor 1 3 acceptor 1 4 cation 6 8 12 14 19 21 23 rings 6 9 13 15 20 22 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001BCA800000003 > 116.1572 > 25.389 > 10756046 70 17243026652486850630 11578080 2 17416714425673256328 12035759 4 17895777160653798391 12160290 23 18339931411729920913 12293681 25 17846771876249486183 12716301 132 18126302843123883187 13134695 92 17832113371922281511 13149001 5 17486226525749244172 14022347 108 18194143982290423339 14181834 199 16734374113935302114 14713325 29 17844554200347021528 14787075 74 17839419437789497861 14817 1 18343021068925443173 14863182 85 17615133187760201237 16752209 62 18265346014589698887 16945 1 18189596354425358552 17980427 26 14835853944795748370 18981168 100 17417816097669757528 19078846 21 18192158316014818923 20600515 1 18190444121103901159 20602899 9 17105881268456014231 21330990 113 17272310190836160628 22112679 90 17749681679528062190 229495 10 17469561520165338804 23419403 2 16672401261752997504 23557571 272 18343584061923541343 298252 57 17396471201140562060 3493558 16 17244664014321940444 35225 105 18268723714072837491 394222 165 16155957382038420300 4340502 62 17837199378217237945 497634 4 17897694684170268608 5845 1 15904677030171940598 68419 9 18041294196153795068 81228 2 18341620300091870915 9981440 41 16698882814956497466 > 481.04 5.03 3.95 2.9 1.26 0.64 1.73 1.7 -1.59 -5.68 -0.9 3.2 0.15 0.33 > 1004.992 > 274.6 > 2 5 10 $$$$