53465488 -OEChem-05062414513D 56 58 0 0 0 0 0 0 0999 V2000 -2.3788 1.0146 1.3219 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 1.8617 2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 0.4213 1.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 1.8205 -0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.6546 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 0.1299 0.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 2.8297 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 2.3672 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 3.7251 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 3.7926 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -0.3005 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -1.3460 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 -0.2726 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -1.4071 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -2.3636 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 -1.2904 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9212 -2.3358 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -0.8077 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -2.0648 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 -1.5239 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.5868 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -0.8661 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.1234 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -0.7536 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 0.2418 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 0.8258 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0028 0.6666 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 3.4063 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 2.3462 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 1.7600 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 2.3628 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 4.7082 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 3.2538 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 4.1298 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 4.4802 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 0.5272 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 -3.1869 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5886 -1.2687 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -3.1280 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.2975 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -2.5397 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -2.6155 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -1.3818 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -0.3934 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6396 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 -1.7703 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -0.5603 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 0.2980 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 1.2681 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 -0.0071 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1916 0.3814 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7367 0.7428 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 1.8916 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 0.1069 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 1.7255 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 0.5619 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 5 48 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 53465488 > 1 > 1 75 92 10 111 113 118 77 61 7 11 114 120 31 106 49 123 95 15 39 79 90 29 109 110 116 58 25 74 3 80 44 108 67 6 96 102 28 68 82 8 46 50 112 125 4 16 64 115 40 52 59 45 38 121 42 34 107 119 70 104 20 51 33 2 69 18 126 86 19 57 43 76 65 71 94 85 122 27 99 60 35 97 21 12 78 41 36 66 56 5 32 84 17 100 63 37 13 89 117 81 98 54 88 124 73 101 91 9 105 22 23 14 62 55 87 47 30 103 72 24 93 26 83 53 48 > 32 1 1.45 11 -0.01 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 0.41 22 -0.15 23 -0.15 24 0.27 25 0.27 26 0.27 27 0.27 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 44 0.15 45 0.15 48 0.36 5 -0.9 6 -0.81 7 0.36 8 0.36 > 9 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 5 4 7 8 9 10 rings 6 11 12 13 15 16 17 rings 6 14 18 19 20 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD19000000001 > 60.255 > 40.614 > 10087517 78 18410292519039157230 10290309 65 18200313217337677694 10369192 42 17060341851171657196 10670039 82 18264791938402695916 11036077 3 9799699199091517119 11578080 2 18193268603382925601 11595378 159 18261384512517575970 12107698 1 18187078486400435344 12596602 18 17385719189108021008 12741549 16 17167861998415124455 13402501 40 18201718475086599456 14114207 22 17758956317527556925 15001296 14 18120094138108816268 15183329 4 15123521311476764262 15961568 22 18411707599421016076 17686467 74 18198054992663743946 18336668 15 18271812367105939641 20600515 1 18058748982611919935 20721686 146 14547919230320265915 21304303 282 16661479590128337701 21315764 268 18343014532845354288 21927370 108 18263656219742516083 22956985 138 17400643122014327723 23419403 2 17916566710165588281 24771293 8 18272378534417419313 25019877 29 17274830206582726934 4015057 19 13046517530214948671 4280585 95 18337386153991695511 469060 322 18334867107794688841 497634 4 17846509092680231978 5104073 3 17968928675216802738 57527585 21 16843876448203848777 58260988 521 11167658858969558357 58260988 647 10118118209262168511 6371380 46 8790612472298589126 7226269 152 18113897190761566982 > 532.82 15.65 3.77 1.52 43.23 4.03 0.33 -0.53 3.97 -4.74 -1.41 -0.1 0.58 0.4 > 1105.227 > 305.8 > 2 5 10 $$$$