PC-Compounds ::= { { id { id cid 5460658 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18 }, aid2 { 2, 3, 9, 19, 4, 10, 20, 5, 6, 21, 8, 11, 15, 7, 14, 22, 8, 23, 24, 12, 16, 25, 26, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 36, 37, 17, 38, 39, 40, 41, 42, 18, 43, 44, 18, 45, 46, 47, 48 }, order { 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 1, above 2, top 3, bottom 9, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 6, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 11, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 14, bottom 7, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 12, bottom 16, below 25, parity any, 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 }, conformers { { x { { 5348, 10, -4 }, { 19642, 10, -4 }, { -3183, 10, -4 }, { 26261, 10, -4 }, { -17714, 10, -4 }, { 3423, 10, -4 }, { -23886, 10, -4 }, { 18266, 10, -4 }, { -904, 10, -4 }, { 29977, 10, -4 }, { 4032, 10, -3 }, { -15283, 10, -4 }, { 43439, 10, -4 }, { -26764, 10, -4 }, { 27491, 10, -4 }, { -38246, 10, -4 }, { -41129, 10, -4 }, { -47057, 10, -4 }, { 5432, 10, -4 }, { 18999, 10, -4 }, { -3643, 10, -4 }, { -17296, 10, -4 }, { 2342, 10, -4 }, { -1819, 10, -4 }, { -24275, 10, -4 }, { 18899, 10, -4 }, { 22513, 10, -4 }, { 4908, 10, -4 }, { -712, 10, -4 }, { 28893, 10, -4 }, { 29211, 10, -4 }, { 47858, 10, -4 }, { 40355, 10, -4 }, { -1956, 10, -3 }, { -15309, 10, -4 }, { 50142, 10, -4 }, { 48435, 10, -4 }, { -26726, 10, -4 }, { -22982, 10, -4 }, { 17788, 10, -4 }, { 33221, 10, -4 }, { 32673, 10, -4 }, { -38228, 10, -4 }, { -42558, 10, -4 }, { -47323, 10, -4 }, { -41335, 10, -4 }, { -57077, 10, -4 }, { -48207, 10, -4 } }, y { { -686, 10, -3 }, { -541, 10, -3 }, { 5009, 10, -4 }, { 7702, 10, -4 }, { 3971, 10, -4 }, { 18704, 10, -4 }, { -9677, 10, -4 }, { 19395, 10, -4 }, { -2028, 10, -3 }, { -16054, 10, -4 }, { 5847, 10, -4 }, { -21358, 10, -4 }, { -9082, 10, -4 }, { 15434, 10, -4 }, { 9337, 10, -4 }, { -1103, 10, -3 }, { 13942, 10, -4 }, { 409, 10, -4 }, { -6462, 10, -4 }, { -5294, 10, -4 }, { 4078, 10, -4 }, { 4537, 10, -4 }, { 21094, 10, -4 }, { 26616, 10, -4 }, { -10233, 10, -4 }, { 19259, 10, -4 }, { 28982, 10, -4 }, { -28572, 10, -4 }, { -21444, 10, -4 }, { -25026, 10, -4 }, { -19145, 10, -4 }, { 12282, 10, -4 }, { 8024, 10, -4 }, { -30861, 10, -4 }, { -21636, 10, -4 }, { -10505, 10, -4 }, { -13245, 10, -4 }, { 15782, 10, -4 }, { 25084, 10, -4 }, { 966, 10, -3 }, { 125, 10, -3 }, { 18697, 10, -4 }, { -11176, 10, -4 }, { -20556, 10, -4 }, { 21942, 10, -4 }, { 15165, 10, -4 }, { -538, 10, -4 }, { -247, 10, -4 } }, z { { 1789, 10, -4 }, { -3462, 10, -4 }, { -3615, 10, -4 }, { 1166, 10, -4 }, { 1777, 10, -4 }, { -662, 10, -4 }, { -2163, 10, -4 }, { -4683, 10, -4 }, { -2191, 10, -4 }, { 23, 10, -4 }, { -4733, 10, -4 }, { 279, 10, -3 }, { -2583, 10, -4 }, { -3103, 10, -4 }, { 16505, 10, -4 }, { 3082, 10, -4 }, { 1875, 10, -4 }, { -181, 10, -3 }, { 12755, 10, -4 }, { -14473, 10, -4 }, { -14573, 10, -4 }, { 12753, 10, -4 }, { 9981, 10, -4 }, { -6143, 10, -4 }, { -1314, 10, -3 }, { -15643, 10, -4 }, { -1472, 10, -4 }, { 2004, 10, -4 }, { -13101, 10, -4 }, { -6155, 10, -4 }, { 10507, 10, -4 }, { -8, 10, -3 }, { -15489, 10, -4 }, { -627, 10, -4 }, { 13761, 10, -4 }, { 5965, 10, -4 }, { -11396, 10, -4 }, { -1407, 10, -3 }, { 434, 10, -4 }, { 21527, 10, -4 }, { 21148, 10, -4 }, { 18907, 10, -4 }, { 14056, 10, -4 }, { -219, 10, -4 }, { -2337, 10, -4 }, { 12776, 10, -4 }, { 2523, 10, -4 }, { -12699, 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 "005352B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 474296, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20391, 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 { "10062212 137 18342170060095536391", "10608611 8 18340484564208994232", "10616163 171 18266464384828541271", "10646746 165 18411982446677561069", "10967382 1 18410012096081410246", "11132069 177 18410004451340323209", "11471102 20 18410572885719016318", "11578080 2 16986301948863719723", "12011746 2 18410295787282351478", "12251169 10 18408322215434211549", "12403259 226 18411977001165867217", "12403259 415 18412539899453171393", "12500047 106 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label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37043, 10, -2 }, { 83, 10, -1 }, { 222, 10, -2 }, { 84, 10, -2 }, { 247, 10, -2 }, { 21, 10, -2 }, { 23, 10, -2 }, { -27, 10, -2 }, { -4, 10, -2 }, { 19, 10, -2 }, { -4, 10, -2 }, { -45, 10, -2 }, { -16, 10, -2 }, { 27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78203, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2024, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 22, 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 { "4", "5 2 4 10 11 13 rings", "6 1 2 3 4 6 8 rings", "6 1 3 5 7 9 12 rings", "6 5 7 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }