58342094 -OEChem-04242407383D 43 46 0 0 0 0 0 0 0999 V2000 3.2803 1.9166 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0377 -0.6335 -0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 0.4597 -0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -1.2332 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -0.3424 -0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 -0.2069 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -0.8168 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 0.8482 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 -0.2412 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 1.1472 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3616 0.5659 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 -1.4327 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3537 -0.7756 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 0.9418 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -1.4578 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.3084 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 0.9083 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -1.4914 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 1.2144 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.7331 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 0.3721 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 1.1867 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.7805 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 0.8487 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 -1.1185 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -0.3039 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 1.8109 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 2.1379 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 -2.4274 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 -1.2410 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 1.9048 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 -2.3920 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 1.8647 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -2.4466 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2425 1.3211 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2851 0.6153 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5736 2.2132 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -1.2801 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 2.0862 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -1.4238 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 1.4865 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 -2.0144 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 -1.4593 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 26 1 0 0 0 0 2 43 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 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 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 M END > 58342094 > 0.8 > 1 4 2 3 > 40 1 -0.57 10 -0.18 11 -0.14 12 -0.11 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.14 2 -0.53 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.55 6 0.17 7 0.14 8 -0.3 9 0.05 > 4 > 8 1 1 acceptor 1 2 donor 1 5 donor 3 3 4 7 cation 5 3 4 6 7 8 rings 6 21 22 23 24 25 26 rings 6 3 7 10 11 12 13 rings 6 9 14 15 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 037A3ACE00000001 > 74.5493 > 40.712 > 10 15 18336261336543010848 10050765 1 18051695442855569479 10299344 5 16153425052003257346 10666366 153 18201446844275067292 11135926 11 18408877435090773855 11315181 36 18131072641425961425 11408170 108 16629972006956925118 11524674 6 17703791444372089799 11719270 70 18344145882491013774 12089408 11 17022903462902601362 12166972 35 18113622313044754892 13533116 47 14117531896211550502 13685833 64 18412266142822322304 13885169 127 18409730643022933465 14170010 4 18131068251858842296 14251764 18 17458340844826162179 14251764 46 18131350804634694365 14856354 85 16153430575569083651 14933364 13 18408604768426705380 15183329 4 18408886213444133952 15301273 46 18335137587607531804 15328684 2 16371831977052394272 15419008 47 18409160008999239908 15419008 91 18263062431692028220 15461852 350 18060412548147145687 15510794 2 18412265038340987694 15849732 13 18410293622639848988 19611394 137 17969517072856130409 19841028 212 18041275453761399034 20157964 124 17704356568005658710 21267235 1 18408609175110695328 21315763 28 18409730698867862917 21792934 111 18201710757294457128 21792961 116 18271241629722838577 220451 1 15647048291661438105 22224240 67 14706927362985468024 232437 2 18411138044114003987 23559900 14 18201150065575792688 249057 3 14979667823419617225 28498 318 18342176648706996910 3004659 81 18259985994579214576 335352 9 18412825802303397980 33684 2 18410855451538227215 4073 2 17968382363349468874 4325135 7 17458345230093110431 4339292 15 15266765725266913109 5758199 1 17022620870923099547 59755656 215 18335703814642508318 59755656 520 17749384901446440515 6669772 16 17703516518962179559 67123 10 18412544322899701494 8209 1 18410855460133443060 > 508.39 27.94 1.51 0.73 7.12 0.01 0 -1.82 0.42 -0.43 -0.04 0.05 0.02 1.59 > 1132.01 > 272.4 > 2 5 10 $$$$