59950499 -OEChem-04232409173D 53 56 0 0 0 0 0 0 0999 V2000 -5.1959 1.9296 -0.4928 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 1.8214 0.0931 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -3.8779 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1531 -2.1164 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -2.5734 1.3085 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8034 -3.0840 0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 -0.3020 0.3005 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1981 -0.4786 -0.4262 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1275 0.5149 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 0.4807 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8598 1.8155 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 0.2816 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 1.7741 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 0.0750 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0613 -1.6994 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -1.8520 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4119 0.1420 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 0.2808 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 2.7949 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 2.8501 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -0.3603 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4154 1.1157 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -0.5381 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4477 1.3593 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1440 2.4204 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 2.6338 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -2.5579 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -2.5701 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 0.2649 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 0.1434 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -0.4158 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -0.4763 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.2039 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 -1.8088 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -2.0849 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -2.3409 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 -1.9407 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6553 -0.8653 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 -0.6898 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6597 3.8124 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 3.8392 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 -1.4216 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4196 0.8513 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -1.5984 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5229 1.2067 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9404 3.1604 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6282 3.4584 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 1.3225 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 1.2018 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -1.4778 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.5384 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 1.2661 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0732 -4.4238 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 27 1 0 0 0 0 3 53 1 0 0 0 0 4 27 2 0 0 0 0 5 28 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 21 1 0 0 0 0 13 20 2 0 0 0 0 14 23 2 0 0 0 0 15 27 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 28 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 21 29 2 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > 59950499 > 1 > 1 22 15 10 12 26 5 21 14 3 25 28 16 20 6 17 9 13 27 4 24 2 23 7 31 29 19 18 32 11 8 30 > 49 1 -0.08 10 0.1 11 0.04 12 0.33 13 0.1 14 0.2 15 0.57 16 0.26 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.66 28 0.91 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.9 7 -0.18 8 -0.57 9 0.33 > 8.4 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 3 3 4 27 anion 3 5 6 28 anion 5 1 7 9 11 12 rings 5 2 8 10 13 14 rings 6 10 13 18 20 24 26 rings 6 9 11 17 19 22 25 rings > 33 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0392C5A300000001 > 87.3388 > 56.069 > 10580692 12 18410857668474685401 10625338 131 18269833116937287593 11103572 155 18411416206991285807 11135926 11 16443061708355080043 11181472 205 18059301941859461376 11315181 36 17846785109803120105 11966995 178 18412831283868753052 12082328 90 18412542137452665567 12089408 11 18343301449228753799 15183329 4 15626224615083649689 15510794 2 18060425706956522775 15554971 5 18343300370606445639 1577012 14 18130500903341789702 16989713 51 17130977832910879863 19315958 150 18202008694253020463 19841028 212 18336264553616070514 21130935 74 18408040710688772130 21362267 313 18199752431672447523 22164985 6 18407759218531517205 24771293 8 18187645837977735436 335507 130 18337397149144597887 395649 100 18410290359551887495 4073 2 18408609167206972307 44280117 145 18269275824193883487 45270241 37 18413113858203773270 4625314 4 18341896272872674991 5758199 1 17821729429421735643 6691757 9 16298384708307136883 67123 10 18413672426367632933 68570916 9 18337673126167446599 99344 41 18410857667868478927 9953998 17 18333734624647304925 > 653.38 41.9 3.53 0.85 0.55 1.59 0.02 -11.72 4.62 -0.03 0.38 0.23 0.29 -1.33 > 1388.22 > 364.6 > 2 5 10 $$$$