105104 -OEChem-03192402253D 58 61 0 1 0 0 0 0 0999 V2000 -4.3828 -1.8739 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -0.7824 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 1.9055 0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.6947 -1.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -1.5405 -0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4216 0.4873 0.0567 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8418 -0.0655 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 0.2653 -1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4772 -1.7112 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -1.2030 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -2.5103 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -2.7897 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 2.6689 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 2.1610 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -2.8017 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 3.9863 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 3.6533 1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 1.7651 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 0.1209 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 0.6853 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 0.0562 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 0.6139 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -1.0686 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 0.0324 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 -1.6501 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -1.0995 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 -0.0203 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 0.4548 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -0.0057 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.8316 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -1.1743 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -2.7636 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -1.3105 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -1.8559 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -2.1258 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -3.4486 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -1.9750 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -3.7254 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 2.2817 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.8598 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 1.9173 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 1.6629 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -2.5154 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -3.7891 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 4.7251 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 4.4113 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 3.9054 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 4.2264 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 1.5122 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 1.9388 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 2.6928 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 1.7671 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 0.5215 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 1.4937 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -1.5065 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 0.4605 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1529 -2.5320 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -1.5525 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 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 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 105104 > 0.8 > 1 87 12 112 24 71 104 35 109 55 17 8 114 91 110 39 53 29 98 15 7 69 21 106 49 59 88 22 42 58 6 25 100 97 56 46 80 3 101 13 20 65 41 113 92 62 66 76 99 18 70 89 2 95 10 67 26 93 52 32 64 5 19 48 57 115 86 79 96 33 14 34 78 108 74 103 11 37 27 51 31 60 94 47 82 81 85 63 72 50 9 4 90 44 107 84 102 45 111 16 61 105 73 28 23 36 54 30 77 75 38 43 83 68 40 > 24 1 -0.56 13 0.27 14 0.27 15 0.28 18 0.3 19 0.57 2 -0.57 20 0.2 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 -0.66 5 0.28 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 8 0.3 > 7.8 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 1 5 11 12 15 rings 5 3 13 14 16 17 rings 6 21 22 23 24 25 26 rings 6 5 6 7 8 9 10 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00019A9000000001 > 76.034 > 35.529 > 10074138 170 18340498772604466393 10319926 262 18201157634104694310 10930396 42 17985798597220464227 11036077 4 18192704558233878074 11456790 92 18190479315142423379 11545043 162 18130508531715572122 11552529 35 18409446977617929906 11595378 159 18272098239997461460 12422481 6 18057352563841564979 12549972 3 17342686386502164590 12596599 1 18113903741108439086 12596602 18 18187918513373337680 12788726 201 18266197173532685494 12892183 10 18343577439653624718 12930653 34 18200596891126211814 12969540 37 17109039461236469555 13004483 165 18340210807641766941 13009979 54 18261685843180726468 131258 38 16237364170533765699 13383661 66 16083369762859870034 133893 2 17024614363009263748 13583140 156 17561072571917833534 14068700 675 18188489184981929819 14178342 30 18336835186643433446 14420673 8 17981613667757415750 14844126 61 18343011194906730771 15131766 46 15983962921335988624 15420108 30 17683239170956327073 15475509 35 17179142093978637539 15799311 1 17823142212345094618 15842332 3 17824291308705359884 17349148 13 17967256416287584826 17780758 139 18336538361632935330 17844677 252 18202559584607751784 20642791 105 18334577924101073357 21049683 118 17910377408488328825 21304303 282 18194105327843339453 21344244 78 17128483083813669771 23366157 5 17331963232339242701 23559900 14 17750508671143865191 312423 11 18260837016352175932 345986 75 18192163791601846039 3729539 64 7779589626283389784 376196 1 17197414430400417125 3886686 26 17906458727182064898 445580 44 18202567301888542459 463206 1 18046347697677826347 484985 159 17677318416672910542 497634 4 18113057138651007118 5486654 36 18335422331729646354 56616090 89 18260826037909130908 57527293 21 17346318271014133830 57724786 102 14620798228352853594 58260988 114 17967823712473668506 6004065 56 18127404777752264703 7226269 152 18410572869314749973 7288768 16 17413608155043723569 79837 15 18053674581097967289 81228 2 18054825886379579789 90316 7 17917152818039168997 9981440 41 17487890103842655381 > 513.37 11.15 4.02 2.03 18.07 2.62 -0.27 -7.2 5.23 -7.01 1.77 0.04 0.38 -0.28 > 1087.253 > 287.6 > 2 5 10 $$$$