68439164 -OEChem-05032418323D 51 54 0 1 0 0 0 0 0999 V2000 0.7766 -0.8118 1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9686 1.9817 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 0.2794 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -0.0279 0.0358 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1680 -0.1797 -1.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 0.8698 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6612 2.0952 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 1.7941 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 0.8206 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 0.3275 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -0.5158 -1.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9011 -1.4464 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -2.0092 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -2.3485 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 0.3178 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -0.3667 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.0260 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -0.6882 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 -0.4654 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 0.7289 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 -1.4585 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 0.8915 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 -0.0806 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -1.2687 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3416 1.5867 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -0.0779 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 1.9579 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 2.9311 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 2.4283 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 1.4521 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 0.4883 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 1.8445 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 1.3833 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 0.2329 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -0.2907 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.6654 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 -1.7122 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -2.3406 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -2.5951 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -3.3982 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.2363 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 1.3834 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 0.1679 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.2197 -3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 0.7695 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -1.4848 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 1.5328 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -2.3893 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 -2.0319 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8499 1.5877 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8278 2.3213 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 68439164 > 1 > 1 6 66 93 31 17 105 76 49 29 37 100 61 51 75 28 72 3 107 104 80 38 58 53 5 90 96 12 95 19 85 40 42 20 9 71 91 88 18 55 14 65 13 24 2 36 82 23 74 46 101 7 30 59 99 69 98 56 15 10 45 35 79 34 62 83 84 44 39 92 41 86 27 50 57 64 97 94 47 16 11 106 67 32 4 87 22 68 8 102 52 43 89 78 54 60 63 21 25 103 48 77 81 33 73 70 26 > 33 1 -0.57 10 0.27 11 0.3 12 0.27 15 0.3 16 0.62 17 -0.14 18 -0.18 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.56 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.37 > 8.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 22 23 25 rings 6 19 20 21 22 23 24 rings 6 4 10 11 12 13 14 rings > 25 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 04144C7C00000001 > 66.3873 > 35.677 > 10 15 18410572902967541650 10753850 27 11891322159195902188 10835480 77 18412825772491944657 11315181 36 18131634483457246377 11823591 26 17203322339243071486 11991303 11 16486966336711467572 12236239 1 17603592924152410183 125118 31 18340769251921872024 12596602 18 18407759227042629346 12616971 3 16081096986879908655 12838862 33 17531235138171625133 13383665 225 17969805016022570692 13403585 85 18334857212649188933 13533116 47 17632297813815422814 13685833 64 10881397634738456032 13911987 19 16988843873992087933 14251764 18 17240483641169072716 14347424 109 18336259047320394802 14840074 17 16558747910191401257 14849402 71 17096377300853071676 15183329 4 16660650635322226511 15301273 46 18334297561657633310 15461852 350 18201154451401877791 15475509 35 17168693122037905666 16989713 51 17701253874762331447 17093844 174 17967532381422180409 18335252 114 16988843895878842616 20105231 36 12103560918828739309 20157964 124 18273497849638055126 20511986 3 18408879625128357907 21130935 74 18187647964219168835 21150785 3 14261351370813854048 21315759 40 14273463587106164195 21344244 246 10879453707146088452 220451 1 13398636026642406767 22224240 67 18336261345111937218 23035841 295 10447931667835143501 23081809 10 15625949694448871163 23559900 14 18410571795593992785 23569943 247 11527135298962288436 23576562 1 16414618510285333513 24771293 8 17749391516033037036 300161 21 18272369780203275783 3004659 81 17095819749303944734 34797466 226 17917999343255852870 4073 2 18260834816596243107 4325135 7 14405188369721327361 4340502 62 18411700993872545330 4403749 210 18128531750904948470 636775 72 18410573939005174241 636775 8 13758064247870514205 > 486.92 23.67 1.99 1.27 2.76 0.14 -0.52 -13.09 5.12 -1.96 -0.04 -0.66 0.01 2.26 > 1032.187 > 272.5 > 2 5 10 $$$$