68240909 -OEChem-04192421173D 52 54 0 0 0 0 0 0 0999 V2000 -5.8861 0.4853 0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -3.6068 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -1.0599 -0.7667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 2.3932 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.5019 -0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 1.1091 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 3.9440 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 -0.9600 -1.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -2.6230 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.0539 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -4.4971 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -2.9440 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 0.2600 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -3.7273 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -3.9573 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -1.4315 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 1.7780 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 2.7562 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 1.8201 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 2.3834 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 3.6924 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 0.7775 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 2.2893 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 0.2043 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 1.7161 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 0.6734 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9149 0.0767 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.0940 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -1.8180 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -1.6201 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -2.8683 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -5.3225 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -4.9910 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.2507 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -2.3382 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -2.9286 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -3.3166 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -4.4208 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -4.7022 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -4.4743 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -3.4434 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -0.8564 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -1.2602 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -2.4925 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 3.0538 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 4.4261 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.4101 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 3.0872 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 -0.5926 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 2.0961 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -1.3520 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -1.3886 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 17 2 0 0 0 0 6 13 2 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 27 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 M END > 68240909 > 1 > 1 18 12 17 34 15 30 19 49 5 38 25 4 50 11 35 41 48 13 6 29 42 28 44 21 46 33 8 40 14 32 45 31 39 47 10 27 36 24 22 9 43 7 37 23 3 2 16 26 20 > 33 1 -0.57 10 0.37 11 0.27 12 0.27 13 0.72 16 0.37 17 0.11 18 0.23 19 -0.02 2 -0.81 20 0.16 21 0.04 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 3 -0.84 4 0.33 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.37 6 -0.62 7 -0.57 8 -0.8 9 0.27 > 8 > 8 1 1 acceptor 1 2 cation 1 8 donor 3 4 7 21 cation 4 3 5 6 13 cation 5 4 7 17 18 21 rings 6 19 22 23 24 25 26 rings 6 5 6 13 17 18 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0411460D00000001 > 83.0133 > 40.73 > 10316853 100 18263652925544362603 1100329 8 18411415133238288454 11014199 57 17402048894774813571 114674 6 18410011039572313520 12107183 9 17914067404214073265 12156800 1 17693903664851397346 12553582 1 17691407412578631223 13140716 1 18053933237140280824 138480 1 18122904231281547743 14844126 61 16532849695351421466 14931854 50 18338524032076933382 15110567 62 18409172078120026835 15483637 11 18051412070142325679 15927050 60 18198061589374983455 19026451 147 17975113371903482227 19591789 44 18411983520493381148 19930381 70 18339081463118437947 20028762 73 18273210872434212182 20764821 26 18337956799888253242 21197605 99 17981610678191061247 21421861 104 17616266783868351256 23558518 356 17831290971214834039 23559900 14 18342451569495685097 338550 245 18118969341432965087 3882209 13 17109563417582652687 392239 28 18411428306193220195 4283 87 18342449314663670135 437795 70 18057625187049616542 463206 1 18411985762745871479 5309563 4 18195247715733368355 7097593 13 17473552343525738228 86090 222 17896628179087100955 > 514.91 8.4 6.31 1.21 7.69 4.28 0.49 -1.42 -2.28 -3.05 2.7 0.08 1.16 -0.28 > 1100.341 > 288.3 > 2 5 10 $$$$