PC-Compounds ::= { { id { id cid 1796598 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { cl, cl, s, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 26, 27, 13, 15, 14, 22, 31, 15, 17, 32, 48, 32, 12, 14, 15, 17, 19, 36, 17, 33, 34, 14, 16, 18, 35, 20, 21, 23, 24, 27, 37, 26, 38, 26, 27, 28, 39, 29, 40, 28, 29, 30, 41, 42, 43, 44, 45, 32, 46, 47 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 3, lbottom 14, right 16, rtop 18, rbottom 35, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 48548, 10, -4 }, { 61617, 10, -4 }, { 5892, 10, -4 }, { -13908, 10, -4 }, { 66745, 10, -4 }, { -15541, 10, -4 }, { -35256, 10, -4 }, { 88144, 10, -4 }, { 92553, 10, -4 }, { -17378, 10, -4 }, { -5356, 10, -3 }, { -31454, 10, -4 }, { 3933, 10, -4 }, { -9997, 10, -4 }, { -10923, 10, -4 }, { 13511, 10, -4 }, { -40072, 10, -4 }, { 27506, 10, -4 }, { -64689, 10, -4 }, { 36834, 10, -4 }, { 31026, 10, -4 }, { 53786, 10, -4 }, { -77474, 10, -4 }, { -62561, 10, -4 }, { -86475, 10, -4 }, { 44263, 10, -4 }, { 50071, 10, -4 }, { -88445, 10, -4 }, { -73533, 10, -4 }, { -98205, 10, -4 }, { 70273, 10, -4 }, { 8477, 10, -3 }, { -33518, 10, -4 }, { -33958, 10, -4 }, { 11315, 10, -4 }, { -55858, 10, -4 }, { 33902, 10, -4 }, { 23573, 10, -4 }, { -79118, 10, -4 }, { -52882, 10, -4 }, { -98479, 10, -4 }, { -71885, 10, -4 }, { -95783, 10, -4 }, { -106656, 10, -4 }, { -101343, 10, -4 }, { 6424, 10, -3 }, { 68762, 10, -4 }, { 97571, 10, -4 } }, y { { 28209, 10, -4 }, { -23696, 10, -4 }, { -7181, 10, -4 }, { -17318, 10, -4 }, { 5567, 10, -4 }, { -10044, 10, -4 }, { 5412, 10, -4 }, { 16381, 10, -4 }, { 1297, 10, -3 }, { -14514, 10, -4 }, { -9205, 10, -4 }, { -1809, 10, -3 }, { -10462, 10, -4 }, { -14522, 10, -4 }, { -1084, 10, -3 }, { -9542, 10, -4 }, { -5762, 10, -4 }, { -557, 10, -3 }, { -598, 10, -4 }, { -15277, 10, -4 }, { 7782, 10, -4 }, { 1889, 10, -4 }, { -5901, 10, -4 }, { 12943, 10, -4 }, { 1624, 10, -3 }, { 11542, 10, -4 }, { -11519, 10, -4 }, { 2579, 10, -4 }, { 21422, 10, -4 }, { 2531, 10, -3 }, { 8928, 10, -4 }, { 12867, 10, -4 }, { -25225, 10, -4 }, { -22634, 10, -4 }, { -11811, 10, -4 }, { -1902, 10, -3 }, { -25725, 10, -4 }, { 15279, 10, -4 }, { -16526, 10, -4 }, { 17704, 10, -4 }, { -1575, 10, -4 }, { 32056, 10, -4 }, { 33782, 10, -4 }, { 20066, 10, -4 }, { 2916, 10, -3 }, { 17393, 10, -4 }, { 291, 10, -4 }, { 19007, 10, -4 } }, z { { -10973, 10, -4 }, { -137, 10, -3 }, { 12631, 10, -4 }, { -18429, 10, -4 }, { -4152, 10, -4 }, { 27576, 10, -4 }, { 1224, 10, -4 }, { 22508, 10, -4 }, { 425, 10, -4 }, { 4609, 10, -4 }, { 3, 10, -1 }, { 4814, 10, -4 }, { -4121, 10, -4 }, { -7179, 10, -4 }, { 16287, 10, -4 }, { -13359, 10, -4 }, { 2777, 10, -4 }, { -10936, 10, -4 }, { 1467, 10, -4 }, { -7695, 10, -4 }, { -11957, 10, -4 }, { -6391, 10, -4 }, { 1986, 10, -4 }, { -518, 10, -4 }, { -1532, 10, -4 }, { -9667, 10, -4 }, { -5405, 10, -4 }, { 473, 10, -4 }, { -2029, 10, -4 }, { -3143, 10, -4 }, { 9236, 10, -4 }, { 9844, 10, -4 }, { -3237, 10, -4 }, { 14461, 10, -4 }, { -23769, 10, -4 }, { 4418, 10, -4 }, { -6943, 10, -4 }, { -14521, 10, -4 }, { 3549, 10, -4 }, { -102, 10, -3 }, { 897, 10, -4 }, { -3569, 10, -4 }, { -9649, 10, -4 }, { -7731, 10, -4 }, { 661, 10, -3 }, { 12685, 10, -4 }, { 15796, 10, -4 }, { 2319, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001B69F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82163, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10280341 67 18262231111471936125", "10299344 5 9079114453992539799", "10429389 143 18130786767411326537", "10533779 47 16298384604679510017", "11456790 92 17385728006244018749", "11497681 19 10952057740322003073", "12539745 222 11386360436286801463", "12838862 33 17131826586888061258", "13540713 5 15910823184555763751", "13673619 4 9295287218800263047", "14028597 1 17168133521573295256", "14040221 304 16559031588660837540", "14344974 52 18343579660610652701", "14400156 350 18262807376050354628", "14767858 380 16343708707939723983", "15131766 46 18124596637765552364", "15183329 4 18271255953876438745", "15419008 145 17530955861095057116", "15840311 113 18336550430106052102", "1818759 1 11314307239282202808", "18643901 69 10231756686982901961", "20105231 36 11241962673485204136", "20157964 124 18342465811174560006", "2026 5 11603084069209730688", "20511986 3 18059853987350100854", "20982279 24 11170190891555179857", "21150785 3 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"OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62096, 10, -2 }, { 3216, 10, -2 }, { 249, 10, -2 }, { 15, 10, -1 }, { 2144, 10, -2 }, { 91, 10, -2 }, { -66, 10, -2 }, { 2386, 10, -2 }, { -524, 10, -2 }, { -43, 10, -2 }, { 25, 10, -2 }, { -209, 10, -2 }, { -19, 10, -2 }, { 165, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1305803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3534, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 21, 24, 13, 22, 4, 23, 15, 19, 17, 3, 6, 16, 18, 10, 7, 26, 27, 25, 8, 28, 2, 9, 11, 12, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.42", "11 -0.55", "12 0.36", "13 0.12", "14 0.62", "15 0.77", "16 -0.18", "17 0.57", "18 0.03", "19 0.12", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.18", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.24", "30 0.14", "31 0.34", "32 0.66", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "48 0.5", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.65", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 32 anion", "5 3 10 13 14 15 rings", "6 18 20 21 22 26 27 rings", "6 19 23 24 25 28 29 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }