31574472 -OEChem-05032420143D 53 56 0 0 0 0 0 0 0999 V2000 -3.5861 1.8799 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -0.0512 -2.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -3.6301 -0.6816 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9747 -3.4081 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 1.5956 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 1.0747 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 0.4876 0.8927 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 1.0961 -1.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 2.2237 -1.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -2.9584 0.1470 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4190 2.5470 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 0.9275 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 1.8310 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.1853 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 2.2760 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 1.1840 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 1.2316 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.4030 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 0.9236 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -0.5117 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 -0.8832 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 -0.7248 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 0.1308 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 -1.6489 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 0.1577 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -1.3007 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -1.1285 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -1.7147 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -2.2902 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -2.4962 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 2.5916 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 3.0228 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 3.3417 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 1.6585 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 0.1938 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 1.1158 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 2.5590 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -0.2549 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.6376 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 2.8577 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 2.9633 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 0.6381 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -1.2677 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 0.5355 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -1.1518 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 2.8059 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 -1.6957 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -1.8908 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -2.9016 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 -3.2677 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 1.8891 -3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 3.5814 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 2.6539 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 2 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 17 2 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 9 46 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M CHG 2 3 -1 10 1 M END > 31574472 > 1 > 1 117 62 25 113 11 115 110 129 18 44 20 81 40 132 96 92 106 48 39 68 57 80 123 29 128 59 83 93 121 90 130 70 76 64 2 82 17 56 104 65 119 109 54 16 47 136 75 15 131 118 120 51 135 38 88 112 9 67 69 37 124 78 87 77 63 32 66 134 127 94 55 114 13 61 95 6 105 46 60 22 33 97 86 52 103 31 111 101 21 98 99 100 45 26 7 108 14 116 122 50 43 73 72 84 126 102 27 53 107 10 23 4 49 34 41 125 91 36 24 71 133 58 89 30 42 19 28 5 12 35 85 3 8 79 74 > 40 1 -0.57 10 0.91 11 0.27 12 0.27 13 0.3 14 0.3 15 0.33 16 0.54 17 0.44 18 0.09 19 0.1 2 -0.57 20 0.1 21 -0.15 22 0.09 23 0.69 24 0.13 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 0.37 4 -0.52 42 0.4 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.66 7 -0.55 8 -0.66 9 -0.87 > 7.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 18 19 21 24 25 27 rings 6 20 22 26 28 29 30 rings 6 5 6 11 12 13 14 rings 6 7 8 17 20 22 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 01E1C9C800000001 > 107.6091 > 71.188 > 10074138 170 16700637609813501881 11062273 29 12902364843470378040 11809386 21 18272092673688086977 12166972 35 18334016111896857932 12390115 104 12973611018963934233 12422481 6 15769232595346175813 1361 4 18266739262788330130 13627167 48 13912617013348928438 13782708 43 18340200916633167559 13947930 73 18058166305304386199 14118638 360 18341615983481556964 14211702 104 18272368693877107026 14251751 18 18409441492796895798 14347332 77 18408884066377275427 14790565 3 8358246043425371882 14848178 5 18272929397683815232 14910302 57 18261097621750582933 14951699 99 10591767622601574170 15082195 135 17168433782594293908 15131766 46 17828236451042674981 15183329 4 15430321270410524440 15188451 53 17703500017765710272 15419009 47 17534331246191923548 15510800 12 17989209235029529454 15530120 55 17531253914634747398 16992828 155 15526564490728343067 17349148 13 18201447964797476088 18927931 339 17489592238253251389 19377110 9 14261338185491141160 19958102 18 18114175397553151611 21223535 225 15430309188509123182 21315759 227 18202005429950787503 21585481 104 17168131357104866431 21968339 14 17677062355957006276 22393880 68 18187351130538860993 23559900 14 18264192768779518233 25122255 55 18272933838363643939 2748736 6 8213871335824012699 2838139 119 12036541291115885991 312425 54 16056608590690924122 3383291 50 17275103904449290685 3610482 184 17023759909124851637 38570 142 15792570734747508165 392239 28 14692561109697065450 4015057 19 17168439228481117964 4258327 124 10809342257188717235 437795 139 18335976519590957928 439807 62 18335423499834611691 44062 13 18335415751497020053 4756326 101 14332585350214996355 50009960 94 18198599113496799482 5104073 3 17560809852377945041 531348 171 17968654909157209725 57724786 102 11892148922825185909 6034566 193 11530477831484977073 613672 6 17632010866939412396 6431902 208 17917427597119699422 960060 61 17530688706250746108 > 584.6 18.4 3.49 2.3 12.15 2.2 0.68 16.61 4.18 -4 -0.55 -0.06 -1.09 -0.13 > 1269.151 > 317.6 > 2 5 10 $$$$