25042914 -OEChem-05082405583D 51 54 0 0 0 0 0 0 0999 V2000 -0.5364 -1.5338 -1.0406 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 -0.0678 1.5226 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 1.3810 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.7451 -2.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -2.5182 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 1.1765 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -1.0603 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 -1.3494 -0.8181 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 -2.5324 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -2.0743 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 -1.5930 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -1.9418 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -1.4685 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 0.0153 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 -2.5951 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.0012 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 1.3248 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 2.5595 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 1.2233 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 2.5113 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 3.7921 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 3.6925 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -1.4525 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 4.9678 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 4.9180 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 -1.3189 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 -2.0940 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5371 -1.6548 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5531 -0.5610 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -3.5426 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -1.1051 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -2.7855 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -1.9700 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -0.6050 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5499 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -2.9406 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -2.4334 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -0.7586 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 -2.9464 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 -3.2861 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -1.6113 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -0.6237 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 3.8586 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 3.6793 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -2.4296 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -0.6818 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 5.9223 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 5.8335 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 -2.9371 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4336 -2.1177 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 -0.0279 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 25042914 > 0.8 > 1 82 112 134 106 147 120 122 38 154 76 160 91 36 7 11 126 118 150 56 51 44 85 125 88 151 128 6 26 110 67 52 3 157 103 34 23 115 145 30 119 24 49 158 89 140 14 109 129 18 162 146 95 113 75 68 105 144 8 156 108 5 65 138 107 132 94 61 48 39 139 100 127 50 80 57 111 101 93 72 60 98 78 43 55 37 2 47 63 84 102 114 152 148 10 124 121 31 131 58 40 149 153 141 90 155 130 137 33 159 19 12 73 15 4 71 64 133 99 25 9 66 104 29 21 86 28 27 13 69 17 161 81 41 74 123 92 136 77 96 117 79 20 35 143 97 45 135 46 42 62 59 22 32 53 142 16 87 83 116 70 54 > 32 1 1.45 12 0.37 13 0.37 14 0.11 17 0.47 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.11 3 -0.57 4 -0.65 42 0.42 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.84 8 -0.91 > 6.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 26 27 28 29 rings 6 14 16 17 18 19 20 rings 6 18 20 21 22 24 25 rings 6 7 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017E1FE200000001 > 73.8147 > 50.787 > 10074138 170 17615659879167018488 10411042 1 18410291385083693710 10937287 8 17404023012225841401 11456790 92 18042423369933448609 12107183 9 18341059519555941937 12293681 4 18121773933586916957 12422481 6 17989206997620580191 12516196 113 18408042905195566371 12788726 201 18190197710514826542 13140716 1 18338509725461852100 13533116 47 18190466146403174563 13590594 115 18409737231391853313 13785724 45 18413116043266252359 13878862 14 18191566731793724597 14739800 52 17344906545518906761 14790565 3 17543073836495801677 14849402 71 18266188399257417049 14955137 171 18410577288024103942 15042514 8 18194120711888113788 15081414 286 18338509854178846293 15420108 30 17841703316718847214 15927050 60 17835807769604103782 17492 89 18121504815579939123 17980427 26 17908981354816703908 1813 80 18341620295359592886 19319366 153 17822009839627443418 20642791 268 18056466481570025928 20739085 24 18342181093576207103 21033648 29 17488446508693699195 21041028 32 18410006607382185948 23559900 14 18336828714518394523 3380486 145 18052218995433019068 3411729 13 18195814182869574044 345986 75 17823121346634101763 3552219 110 17969238775854726566 4409770 3 17973158427354801341 469060 322 18267316326262418370 513202 73 18123756352978476682 5283268 108 18411419492619271602 57527585 103 15543506968342438590 6086070 43 18262782009735880055 79837 15 17474385773202572592 > 571.07 11.61 5.8 1.36 12.92 10.01 0.17 -14.74 -5.01 -3.67 0.06 -0.02 -0.64 0.1 > 1213.526 > 317.6 > 2 5 10 $$$$