51589459 -OEChem-05032421113D 56 59 0 1 0 0 0 0 0999 V2000 -0.4991 1.9953 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 1.6146 -0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 1.1655 -1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -3.4296 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -0.6262 -0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -2.6392 0.8055 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.0873 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 3.1082 0.9789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4245 3.6829 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 4.0659 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 2.9029 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 2.3648 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 2.6182 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.2937 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -0.4155 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 1.0909 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 0.9758 -2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -1.6198 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 0.6388 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -1.4907 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -0.7042 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -2.4711 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 1.0061 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 -2.3824 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -3.5354 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 -1.6799 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -3.5729 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 0.0304 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 -1.3126 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 3.8728 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 2.9374 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 4.5554 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 4.3636 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 4.9326 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 3.2159 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 2.1028 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 1.4705 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 3.1008 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 3.4435 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 2.2108 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -0.3024 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -1.0430 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 -1.1742 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -0.5166 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 1.2908 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 1.8771 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 1.7597 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 1.0913 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.6517 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 2.0471 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -0.3039 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -4.3184 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -2.7383 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -4.3811 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7184 0.3161 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1394 -2.0712 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 24 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 13 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 11 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 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 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 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 51589459 > 1 > 1 12 140 42 105 109 30 136 135 83 114 69 151 81 56 85 128 54 61 153 32 139 146 63 142 51 58 96 110 79 122 88 86 101 75 25 68 100 94 38 93 10 77 80 7 124 16 76 121 57 98 84 87 138 156 130 150 50 39 134 67 123 119 141 19 40 148 129 27 117 60 120 131 73 102 35 53 13 108 8 106 43 143 147 103 126 66 18 48 74 115 89 137 9 155 11 154 46 112 133 149 55 72 118 92 21 49 31 36 97 152 95 59 22 52 33 37 26 70 3 14 104 99 113 78 5 144 107 132 65 45 71 28 6 127 44 15 111 23 20 62 64 82 116 145 90 17 2 125 34 47 24 29 41 4 91 > 34 1 -0.56 12 0.28 13 0.28 14 0.37 15 0.37 16 0.28 17 0.28 18 0.41 19 0.08 2 -0.36 20 -0.15 21 0.12 22 0.09 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.56 4 -0.57 49 0.15 5 -0.84 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.55 8 0.28 > 9.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 18 cation 6 1 8 9 10 11 12 rings 6 19 21 23 26 28 29 rings 6 3 5 14 15 16 17 rings 6 6 18 20 22 25 27 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0313315300000001 > 98.4178 > 50.752 > 10670039 82 18337966588798807102 108634 29 18270973426959820940 1100329 8 18338232798739106111 12156800 1 15726384429527185148 12166972 35 18114739344154899422 12788726 201 18200879469867092049 13009979 54 17905601112460062842 13402501 40 18270675497457302264 13560911 43 17679296373798554738 13617811 41 18260258677594827957 138480 1 13514311886777722137 14114211 68 18115894960534366150 14117953 113 16608851237751123316 14787075 74 18409728473932567559 14790565 3 17478614508394301553 14931854 50 18411422808244399436 14932702 115 17833857210407585812 15210252 30 18261674873998003588 15322687 12 18335419131346183645 16067689 134 17984433936578979841 161222 10 18052853323384993124 17093844 170 18197208368294209768 17492 54 18408610261816737364 17909252 39 17631185086968695822 19319366 153 18261105270824177779 20531524 4 17762626487773335612 20642791 35 18272646883567521033 20764821 26 18121777489402755664 2132832 1 17973426716476003698 23559900 14 18268985569803132453 238918 7 17337016565915606072 3052486 1 18411125927710549728 44344687 77 17335040739859405911 463206 1 18123473778352637648 469060 322 17753083684199428155 508706 21 17977376462621465234 5265222 85 16898494013746020437 5776283 40 18047479112454279340 > 558.39 10.2 5.46 1.48 3.64 1.13 0.19 -0.74 5.07 -0.97 -2.46 -1.44 0.48 -1.13 > 1188.669 > 307.5 > 2 5 10 $$$$