51346989 -OEChem-04232423583D 54 57 0 1 0 0 0 0 0999 V2000 -5.1203 -3.2148 -1.0964 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -2.5521 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -3.8521 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -4.3564 -1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -2.1473 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 2.0956 0.5484 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6898 3.0192 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 3.9364 -0.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 4.7966 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 1.9236 -1.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 -3.8179 -1.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 1.3009 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 2.0457 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 0.2761 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 0.8436 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 0.8932 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 3.1490 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -0.3733 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 1.9468 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 3.0995 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 0.2777 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.6763 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 2.8774 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 4.2292 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -0.6726 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -1.6268 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -1.3885 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -0.5274 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 -1.6249 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -2.5575 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -1.6965 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -2.7114 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 1.9340 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6055 -4.8489 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 1.9849 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 0.8126 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 0.0077 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 4.0618 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 3.9688 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 1.0135 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.7042 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 2.0122 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 4.6356 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 -0.6661 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -2.3604 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 -1.2834 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 0.2541 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -3.3051 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -1.8109 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 -5.2378 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 -4.4861 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -5.6858 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1460 -3.9996 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9448 -4.5545 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 2 29 1 0 0 0 0 3 32 1 0 0 0 0 3 34 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 33 3 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 29 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 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 51346989 > 1 > 2 38 93 102 52 41 63 74 86 42 101 88 10 55 72 16 49 20 34 97 87 65 105 95 64 6 89 28 78 68 61 25 70 99 21 43 69 54 35 58 79 103 76 98 62 100 77 53 30 33 92 31 14 90 80 71 73 19 29 84 81 26 37 11 67 107 85 60 8 40 75 22 50 24 104 3 91 57 46 51 23 36 94 106 39 9 96 15 13 45 7 47 56 66 83 12 27 44 1 5 59 4 82 48 32 18 17 > 47 1 1.62 10 -0.56 11 -0.98 12 0.51 13 0.1 14 -0.14 16 -0.15 17 -0.15 19 0.07 2 -0.27 20 -0.15 21 -0.15 22 -0.15 23 0.04 24 0.04 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.48 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 53 0.42 54 0.42 6 -0.63 7 0.46 8 -0.34 9 -0.34 > 8 > 11 1 10 acceptor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 8 23 cation 3 7 9 24 cation 5 7 8 9 23 24 rings 6 13 15 16 17 19 20 rings 6 14 21 22 25 26 29 rings 6 18 27 28 30 31 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030F7E2D00000002 > 107.0934 > 58.342 > 10622 236 18413388739377789579 10940486 97 18046642113991698084 11069576 57 18263647419417161158 11135926 11 18044389442114619168 11377469 6 17627814216214038803 11513181 2 18339656559514179526 12422481 6 18049758168510026113 12643181 29 17831020127116274170 12788726 201 18261113018818215865 12977781 61 17984667161217165849 131258 38 16625166324171050279 13140716 1 18189623735528309512 13690498 29 18192458323358362244 13692114 37 18197212543551171017 13911987 19 17465960658091989364 14114206 34 16589446180924386720 15250474 111 18199472236739253483 15264996 151 18192147316408972811 15392192 29 17764321548435338812 16067689 391 18199162050734072583 16628084 112 18408609158680217923 17134984 74 17978226389595010135 17492 89 18335430040926826786 18603816 31 17482524423228760254 19315092 285 17774722085919124546 21307412 95 17832148217123498118 21458453 9 12103289390716425319 21703447 108 18198054975015084440 21792965 302 17620756519610913596 23559900 14 18118688713071681464 3383291 50 18051973619804208673 3534868 343 18189908688737641757 4017518 198 17547852949694844382 44062 13 18116722802716885976 463206 1 17976268150642311219 4756261 7 10086776278199117093 56633871 153 18269284464866476795 6058803 2 18269298852896414993 70251023 43 18336542823956126705 7164475 11 18408044022055744880 9831232 110 17762888172026770839 > 650.19 14.6 7.15 1.62 1.68 0.77 -0.17 18.59 2.77 -2.88 2.44 -0.98 0.32 -3.72 > 1404.434 > 358.7 > 2 5 10 $$$$