PC-Compounds ::= { { id { id cid 71960 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 28, 23, 67, 24, 10, 25, 26, 6, 9, 10, 30, 7, 13, 31, 8, 15, 32, 12, 14, 20, 11, 17, 21, 12, 33, 16, 19, 34, 35, 36, 16, 37, 38, 18, 24, 39, 18, 40, 41, 42, 43, 22, 44, 45, 46, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 23, 56, 57, 27, 58, 59, 60, 61, 62, 63, 64, 65, 66, 29, 68, 69, 70, 71, 72 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 17, bottom 11, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 5, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 19, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 24, bottom 18, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 17, bottom 23, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 19, bottom 22, below 57, parity clockwise, type tetrahedral } }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -44172, 10, -4 }, { -43329, 10, -4 }, { 60183, 10, -4 }, { 1119, 10, -4 }, { -576, 10, -4 }, { 7498, 10, -4 }, { 22034, 10, -4 }, { 29206, 10, -4 }, { -15926, 10, -4 }, { 6872, 10, -4 }, { -21353, 10, -4 }, { 21955, 10, -4 }, { 1157, 10, -4 }, { 43293, 10, -4 }, { 31708, 10, -4 }, { -13521, 10, -4 }, { -24613, 10, -4 }, { 45602, 10, -4 }, { -36443, 10, -4 }, { 29719, 10, -4 }, { -17143, 10, -4 }, { -39868, 10, -4 }, { -44554, 10, -4 }, { 54131, 10, -4 }, { 2929, 10, -4 }, { 7212, 10, -4 }, { 57276, 10, -4 }, { -58224, 10, -4 }, { -62172, 10, -4 }, { -451, 10, -4 }, { 7443, 10, -4 }, { 21742, 10, -4 }, { 5863, 10, -4 }, { -19861, 10, -4 }, { 23649, 10, -4 }, { 27066, 10, -4 }, { 6503, 10, -4 }, { 2079, 10, -4 }, { 43347, 10, -4 }, { 30288, 10, -4 }, { 30517, 10, -4 }, { -17606, 10, -4 }, { -14501, 10, -4 }, { -22091, 10, -4 }, { -22274, 10, -4 }, { 5213, 10, -3 }, { 50313, 10, -4 }, { -39432, 10, -4 }, { -38756, 10, -4 }, { 3527, 10, -3 }, { 34588, 10, -4 }, { 19802, 10, -4 }, { -14745, 10, -4 }, { -27208, 10, -4 }, { -10495, 10, -4 }, { -44377, 10, -4 }, { -55126, 10, -4 }, { -3382, 10, -4 }, { -483, 10, -4 }, { 13058, 10, -4 }, { 17338, 10, -4 }, { 7271, 10, -4 }, { 1088, 10, -4 }, { 59425, 10, -4 }, { 4893, 10, -3 }, { 66138, 10, -4 }, { -4613, 10, -3 }, { -63507, 10, -4 }, { -61528, 10, -4 }, { -72955, 10, -4 }, { -56949, 10, -4 }, { -59342, 10, -4 } }, y { { -10096, 10, -4 }, { 8213, 10, -4 }, { -1851, 10, -4 }, { -23723, 10, -4 }, { 1273, 10, -4 }, { 1374, 10, -3 }, { 12804, 10, -4 }, { 213, 10, -4 }, { 2243, 10, -4 }, { -12129, 10, -4 }, { 16016, 10, -4 }, { -11946, 10, -4 }, { 26981, 10, -4 }, { 272, 10, -3 }, { 24071, 10, -4 }, { 27921, 10, -4 }, { -886, 10, -3 }, { 17832, 10, -4 }, { 17886, 10, -4 }, { -879, 10, -4 }, { 857, 10, -4 }, { -7068, 10, -4 }, { 6905, 10, -4 }, { -5571, 10, -4 }, { -22487, 10, -4 }, { -36072, 10, -4 }, { -18668, 10, -4 }, { -8564, 10, -4 }, { -11762, 10, -4 }, { 2575, 10, -4 }, { 13748, 10, -4 }, { 12383, 10, -4 }, { -13639, 10, -4 }, { 1622, 10, -3 }, { -11567, 10, -4 }, { -20855, 10, -4 }, { 35433, 10, -4 }, { 28093, 10, -4 }, { 823, 10, -4 }, { 32872, 10, -4 }, { 27267, 10, -4 }, { 37288, 10, -4 }, { 28505, 10, -4 }, { -9284, 10, -4 }, { -18595, 10, -4 }, { 20296, 10, -4 }, { 22068, 10, -4 }, { 27611, 10, -4 }, { 18178, 10, -4 }, { 7362, 10, -4 }, { -10204, 10, -4 }, { -933, 10, -4 }, { -9327, 10, -4 }, { 3039, 10, -4 }, { 7613, 10, -4 }, { -1448, 10, -3 }, { 8834, 10, -4 }, { -30121, 10, -4 }, { -13124, 10, -4 }, { -24624, 10, -4 }, { -37983, 10, -4 }, { -36486, 10, -4 }, { -44558, 10, -4 }, { -16998, 10, -4 }, { -25601, 10, -4 }, { -23088, 10, -4 }, { 17207, 10, -4 }, { -15143, 10, -4 }, { 174, 10, -3 }, { -10631, 10, -4 }, { -5189, 10, -4 }, { -22028, 10, -4 } }, z { { -8429, 10, -4 }, { 22908, 10, -4 }, { -12729, 10, -4 }, { 6728, 10, -4 }, { 3386, 10, -4 }, { -1897, 10, -4 }, { 2843, 10, -4 }, { -2376, 10, -4 }, { -935, 10, -4 }, { -139, 10, -4 }, { 4186, 10, -4 }, { 3474, 10, -4 }, { 2542, 10, -4 }, { 3474, 10, -4 }, { -69, 10, -3 }, { -1387, 10, -4 }, { 581, 10, -3 }, { 1477, 10, -4 }, { 1866, 10, -4 }, { -17835, 10, -4 }, { -16325, 10, -4 }, { 4802, 10, -4 }, { 875, 10, -3 }, { -2687, 10, -4 }, { 21177, 10, -4 }, { 1829, 10, -4 }, { 4023, 10, -4 }, { -9793, 10, -4 }, { -24053, 10, -4 }, { 14268, 10, -4 }, { -12837, 10, -4 }, { 13862, 10, -4 }, { -10943, 10, -4 }, { 15093, 10, -4 }, { 14274, 10, -4 }, { -277, 10, -4 }, { -1946, 10, -4 }, { 13422, 10, -4 }, { 14297, 10, -4 }, { 5663, 10, -4 }, { -11102, 10, -4 }, { 2601, 10, -4 }, { -12286, 10, -4 }, { 16472, 10, -4 }, { 1382, 10, -4 }, { -6962, 10, -4 }, { 10426, 10, -4 }, { 5989, 10, -4 }, { -8836, 10, -4 }, { -22428, 10, -4 }, { -20916, 10, -4 }, { -22427, 10, -4 }, { -19562, 10, -4 }, { -19961, 10, -4 }, { -2175, 10, -3 }, { 11543, 10, -4 }, { 7079, 10, -4 }, { 25926, 10, -4 }, { 25605, 10, -4 }, { 24754, 10, -4 }, { 5533, 10, -4 }, { -9124, 10, -4 }, { 5115, 10, -4 }, { 14608, 10, -4 }, { 2907, 10, -4 }, { -623, 10, -4 }, { 2532, 10, -3 }, { -2812, 10, -4 }, { -8506, 10, -4 }, { -255, 10, -2 }, { -31087, 10, -4 }, { -26608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001191800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 119471, 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 { 45758, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18333729122108266745", "10693767 8 18200577211818501895", "10906281 52 18198084602173751956", "11135609 187 18193265519549584053", "11578080 2 16880470364091910255", "11607047 403 16121862673048257555", "12011746 2 18259982699400165447", "12107698 1 18343582932526698724", "12166972 35 17968095343300784916", "12236239 1 17989486346720127181", "12403260 363 18410292484953829320", "12645989 146 18343023264208158918", "12788726 201 18129119874147125072", "13140716 1 18338528520244014641", "13224815 77 18341891891979944937", "13782708 43 16271927142364129991", "13862211 1 18410853244378847690", "13911987 19 18187087294639407503", "14223421 5 18118688712348721945", "14787075 74 18342740757763979249", "14790565 3 18337965561764319184", "15196674 1 18411420613732648120", "15209289 33 18409733945731159592", "17349148 13 18260552199595425080", "19591789 44 18410013260207380208", "20028762 73 18273208690807149046", "20691752 17 18260835898932951177", "20775438 99 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57422, 10, -2 }, { 1255, 10, -2 }, { 303, 10, -2 }, { 151, 10, -2 }, { 146, 10, -2 }, { 4, 10, -1 }, { -2, 10, -1 }, { 247, 10, -2 }, { -402, 10, -2 }, { -85, 10, -2 }, { 66, 10, -2 }, { 173, 10, -2 }, { 54, 10, -2 }, { -124, 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 { 1199667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.56", "10 0.27", "14 0.06", "2 -0.68", "22 0.28", "23 0.28", "24 0.45", "25 0.27", "26 0.27", "27 0.06", "28 0.28", "3 -0.57", "4 -0.81", "67 0.4" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "5 7 8 14 15 18 rings", "6 5 6 7 8 10 12 rings", "6 5 6 9 11 13 16 rings", "6 9 11 17 19 22 23 rings" } } }, count { heavy-atom 29, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }