PC-Compounds ::= { { id { id cid 6011 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22 }, aid2 { 13, 51, 21, 4, 6, 9, 23, 5, 11, 24, 7, 12, 25, 8, 15, 18, 10, 13, 19, 14, 17, 26, 10, 27, 28, 29, 30, 14, 31, 32, 16, 33, 34, 16, 35, 36, 37, 20, 38, 39, 40, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49, 21, 22, 50, 52, 53, 54 }, order { 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 17, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 7, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 15, top 22, bottom 21, below 50, parity counterclockwise, 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 }, conformers { { x { { 53351, 10, -4 }, { -54076, 10, -4 }, { 71, 10, -4 }, { 9145, 10, -4 }, { 22979, 10, -4 }, { -14563, 10, -4 }, { 29832, 10, -4 }, { -20175, 10, -4 }, { 6814, 10, -4 }, { 21223, 10, -4 }, { 2876, 10, -4 }, { 3371, 10, -3 }, { 4326, 10, -3 }, { -11408, 10, -4 }, { -23756, 10, -4 }, { 4689, 10, -3 }, { -34769, 10, -4 }, { -1462, 10, -3 }, { 32196, 10, -4 }, { -38649, 10, -4 }, { -4337, 10, -3 }, { -4696, 10, -3 }, { -813, 10, -4 }, { 10241, 10, -4 }, { 21437, 10, -4 }, { -19994, 10, -4 }, { 6854, 10, -4 }, { 1025, 10, -4 }, { 20862, 10, -4 }, { 25637, 10, -4 }, { 8911, 10, -4 }, { 2856, 10, -4 }, { 32282, 10, -4 }, { 33745, 10, -4 }, { 42109, 10, -4 }, { -15553, 10, -4 }, { -11364, 10, -4 }, { -22613, 10, -4 }, { -20511, 10, -4 }, { 54214, 10, -4 }, { 51383, 10, -4 }, { -36072, 10, -4 }, { -38436, 10, -4 }, { -7785, 10, -4 }, { -11716, 10, -4 }, { -245, 10, -2 }, { 38725, 10, -4 }, { 36954, 10, -4 }, { 22922, 10, -4 }, { -40189, 10, -4 }, { 50262, 10, -4 }, { -57532, 10, -4 }, { -43558, 10, -4 }, { -46296, 10, -4 } }, y { { -13307, 10, -4 }, { 4855, 10, -4 }, { -3393, 10, -4 }, { 8658, 10, -4 }, { 6742, 10, -4 }, { -1959, 10, -4 }, { -6292, 10, -4 }, { 11771, 10, -4 }, { -17051, 10, -4 }, { -18088, 10, -4 }, { 22017, 10, -4 }, { 1737, 10, -3 }, { -4769, 10, -4 }, { 23586, 10, -4 }, { -13075, 10, -4 }, { 10092, 10, -4 }, { 14069, 10, -4 }, { -3093, 10, -4 }, { -7371, 10, -4 }, { -11413, 10, -4 }, { 2655, 10, -4 }, { -22005, 10, -4 }, { -2967, 10, -4 }, { 8891, 10, -4 }, { 6232, 10, -4 }, { 11559, 10, -4 }, { -19004, 10, -4 }, { -2515, 10, -3 }, { -18352, 10, -4 }, { -27614, 10, -4 }, { 30363, 10, -4 }, { 22824, 10, -4 }, { 26064, 10, -4 }, { 20938, 10, -4 }, { -6854, 10, -4 }, { 32932, 10, -4 }, { 24618, 10, -4 }, { -1319, 10, -3 }, { -22925, 10, -4 }, { 1157, 10, -3 }, { 14041, 10, -4 }, { 15039, 10, -4 }, { 23333, 10, -4 }, { 3977, 10, -4 }, { -13139, 10, -4 }, { -1215, 10, -4 }, { 554, 10, -4 }, { -16925, 10, -4 }, { -6857, 10, -4 }, { -12732, 10, -4 }, { -22458, 10, -4 }, { -21224, 10, -4 }, { -32081, 10, -4 }, { -20863, 10, -4 } }, z { { 2026, 10, -4 }, { 7915, 10, -4 }, { 2026, 10, -4 }, { -2095, 10, -4 }, { 421, 10, -3 }, { -3641, 10, -4 }, { -338, 10, -4 }, { 1281, 10, -4 }, { -981, 10, -4 }, { 4351, 10, -4 }, { 2115, 10, -4 }, { 1987, 10, -4 }, { 7063, 10, -4 }, { -3019, 10, -4 }, { 2235, 10, -4 }, { 5198, 10, -4 }, { -2698, 10, -4 }, { -19089, 10, -4 }, { -1562, 10, -3 }, { -1198, 10, -4 }, { 2253, 10, -4 }, { 6022, 10, -4 }, { 13001, 10, -4 }, { -12986, 10, -4 }, { 15122, 10, -4 }, { 12295, 10, -4 }, { -11747, 10, -4 }, { 3593, 10, -4 }, { 1532, 10, -3 }, { 1186, 10, -4 }, { -1639, 10, -4 }, { 13062, 10, -4 }, { 8484, 10, -4 }, { -8372, 10, -4 }, { 17775, 10, -4 }, { 957, 10, -4 }, { -13932, 10, -4 }, { 13164, 10, -4 }, { -1333, 10, -4 }, { -2816, 10, -4 }, { 1438, 10, -3 }, { -13517, 10, -4 }, { 1883, 10, -4 }, { -23854, 10, -4 }, { -22337, 10, -4 }, { -23382, 10, -4 }, { -1941, 10, -3 }, { -18124, 10, -4 }, { -21384, 10, -4 }, { -11969, 10, -4 }, { 3145, 10, -4 }, { 326, 10, -3 }, { 342, 10, -3 }, { 16899, 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 "0000177B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 760091, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype 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{ 936392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.68", "13 0.28", "17 0.06", "2 -0.57", "20 0.06", "21 0.45", "51 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 5 7 12 13 16 rings", "6 3 4 5 7 9 10 rings", "6 3 4 6 8 11 14 rings", "6 6 8 15 17 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }