4252402 -OEChem-04182415143D 58 62 0 0 0 0 0 0 0999 V2000 0.9543 2.6384 -0.1491 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 3.6420 1.2404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -3.0083 -0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 1.9622 0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 3.7520 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 2.3233 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -1.4131 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 1.2242 0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -1.7173 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.5277 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -2.2446 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.8901 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -2.5769 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -1.3239 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -0.9084 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 -1.3009 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 0.3244 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -1.8664 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.4163 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 0.8212 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -0.1277 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -2.4529 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -0.1221 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -2.3039 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 -0.1062 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7208 -2.4315 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8699 0.2872 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 -1.2581 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5645 -1.8941 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 -0.6009 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 3.0829 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 3.0554 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 3.5135 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 3.8647 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5286 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -0.2170 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.3265 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -1.4892 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -3.1410 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -1.6564 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -0.0162 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -2.8869 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -3.4229 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -0.3528 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -2.0400 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 0.7790 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 -3.3729 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 0.7749 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -3.3181 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 0.8082 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3228 -3.3286 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 1.2907 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9796 -1.2413 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 -2.5846 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 -0.2839 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 2.7271 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 3.5797 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 4.2401 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 4252402 > 1 > 1 51 124 129 110 83 52 20 81 77 57 68 113 73 69 7 53 55 118 64 2 28 58 18 45 90 94 106 87 35 11 93 50 5 22 99 56 91 66 76 40 4 101 17 59 80 54 127 96 114 39 123 41 70 120 48 62 107 16 33 49 104 84 14 103 43 79 86 121 60 19 115 128 25 97 38 116 111 92 74 117 46 42 125 98 24 126 109 105 27 122 34 89 67 75 6 102 108 9 95 63 36 15 85 3 65 44 100 31 32 71 47 61 119 8 23 26 12 78 10 88 72 37 21 82 30 29 13 112 130 > 44 1 1.5 12 0.37 13 0.37 14 0.14 15 0.11 16 -0.14 17 0.21 18 0.47 19 0.09 2 -0.08 20 0.47 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.02 32 -0.15 33 -0.15 34 -0.11 4 -0.57 46 0.15 47 0.15 48 0.42 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.65 7 -0.84 8 -0.75 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 31 32 33 34 rings 6 15 17 18 19 20 23 rings 6 16 21 22 25 26 28 rings 6 19 23 24 27 29 30 rings 6 7 9 10 11 12 13 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0040E2F200000001 > 93.7647 > 55.864 > 10050765 1 18122626050988429982 11828532 37 17970074538105523051 12107698 1 18411417293427249950 12156800 1 18051164456101857877 12166972 35 18130791208803013427 12293681 4 18188219787321458835 12645989 146 18341897419597970207 12788726 201 18334009471582013131 13140716 1 17976536431922600448 13402501 40 18334571382527822993 13811026 1 18411973685118493641 14028597 1 17677032586973506250 140371 6 18261689132956980294 14040221 97 17825101760777139748 14068700 675 18410011039809976173 14681490 219 18410289207920123747 14725015 67 18334842935702832088 14931854 50 18188757367857539325 15131766 46 15911047725187082496 15351339 4 18115295666688953723 15419008 47 18040711502963708407 15849732 13 18060420239595354854 15927050 60 17977666407732632673 15968369 153 18058426777811572456 16090146 7 17168725062786519338 18365409 1 18120661232231217541 18608769 82 18340484465535685080 18681886 176 18341606075335247395 20642791 13 18338521837147885286 20721686 56 18336828700989550441 21133410 90 17203319006100946545 21236236 1 18338801100285237696 21344244 246 18052531364753178111 21360443 126 18189049789872996212 221357 26 18411980256592653098 23559900 14 18339359785853547443 244849 19 17631145555535835144 249057 3 18341610460781576231 283562 15 18335422318491602803 350125 39 18411985736986786080 354706 132 17970635073838366804 4144715 1 18044661034519762539 4340502 62 9511468822639333002 437815 12 18409448115678612309 469060 322 17313951805250999165 46939830 39 17240486939767488157 484989 97 18341332202623736300 5171179 24 18343294881543958769 59755656 215 18334292063235012874 6004065 56 18340203119656244435 6376802 137 18202850941645419497 > 673.96 15.88 5.03 1.15 1.81 5.25 -0.06 -12.52 3.39 3.1 -0.26 0.69 0.16 1.05 > 1454.863 > 368.8 > 2 5 10 $$$$