PC-Compounds ::= { { id { id cid 16745523 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18 }, aid2 { 10, 17, 5, 32, 12, 17, 6, 9, 12, 7, 13, 19, 11, 15, 20, 9, 10, 14, 21, 22, 23, 11, 24, 25, 26, 16, 16, 27, 17, 18, 28, 29, 30, 31, 33, 34 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 9, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 9, top 14, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 11, below 24, 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 }, conformers { { x { { -26933, 10, -4 }, { 13834, 10, -4 }, { 2766, 10, -3 }, { -46401, 10, -4 }, { 13422, 10, -4 }, { 16056, 10, -4 }, { 10029, 10, -4 }, { -11289, 10, -4 }, { 665, 10, -4 }, { -12797, 10, -4 }, { -5371, 10, -4 }, { 26093, 10, -4 }, { 31064, 10, -4 }, { -24771, 10, -4 }, { 14737, 10, -4 }, { 36913, 10, -4 }, { -34276, 10, -4 }, { -28638, 10, -4 }, { 12293, 10, -4 }, { 13533, 10, -4 }, { -10526, 10, -4 }, { -2055, 10, -4 }, { 2554, 10, -4 }, { -10147, 10, -4 }, { -9173, 10, -4 }, { -8246, 10, -4 }, { 36532, 10, -4 }, { 9753, 10, -4 }, { 25557, 10, -4 }, { 12398, 10, -4 }, { 47286, 10, -4 }, { 12484, 10, -4 }, { -21588, 10, -4 }, { -389, 10, -2 } }, y { { 11911, 10, -4 }, { -1312, 10, -4 }, { -24927, 10, -4 }, { -298, 10, -4 }, { -5202, 10, -4 }, { 6527, 10, -4 }, { 20302, 10, -4 }, { -4508, 10, -4 }, { -13088, 10, -4 }, { 8899, 10, -4 }, { 20418, 10, -4 }, { -13314, 10, -4 }, { 628, 10, -3 }, { -10427, 10, -4 }, { 26487, 10, -4 }, { -5045, 10, -4 }, { 507, 10, -4 }, { -2321, 10, -3 }, { 3877, 10, -4 }, { 27253, 10, -4 }, { -2795, 10, -4 }, { -18853, 10, -4 }, { -20523, 10, -4 }, { 838, 10, -3 }, { 29956, 10, -4 }, { 20532, 10, -4 }, { 14294, 10, -4 }, { 22133, 10, -4 }, { 25537, 10, -4 }, { 37198, 10, -4 }, { -7811, 10, -4 }, { -9213, 10, -4 }, { -31193, 10, -4 }, { -26068, 10, -4 } }, z { { 1748, 10, -4 }, { 16117, 10, -4 }, { 4321, 10, -4 }, { 1167, 10, -4 }, { 2442, 10, -4 }, { -7207, 10, -4 }, { -3693, 10, -4 }, { -484, 10, -3 }, { -402, 10, -4 }, { 2313, 10, -4 }, { -4581, 10, -4 }, { 875, 10, -4 }, { -8726, 10, -4 }, { -2403, 10, -4 }, { 9523, 10, -4 }, { -4736, 10, -4 }, { 412, 10, -4 }, { -2327, 10, -4 }, { -1721, 10, -3 }, { -11472, 10, -4 }, { -15671, 10, -4 }, { 8543, 10, -4 }, { -8268, 10, -4 }, { 12936, 10, -4 }, { -673, 10, -4 }, { -15191, 10, -4 }, { -13525, 10, -4 }, { 18222, 10, -4 }, { 10828, 10, -4 }, { 9646, 10, -4 }, { -5361, 10, -4 }, { 21622, 10, -4 }, { -4379, 10, -4 }, { -273, 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 "00FF843300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512238, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35586, 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 { "10967382 1 18410013221357748967", "11132069 177 18410289207360720610", "116883 192 17982177721042178198", "12251169 10 18413390934326954647", "12553582 1 18410851040644023463", "13140716 1 18267300009465148651", "13221675 6 18408608067172487879", "14178342 30 18122332751691810417", "15196674 1 18338520853610937213", "15375462 189 18408895018026883208", "15442244 35 18338518525743963335", "15536298 74 18200031883735690933", "15775835 57 18335147509045341261", "16752209 62 18265319622063495125", "16945 1 18411408510229620557", "17804303 29 18342463625320652821", "18186145 218 17968647328703741983", "19422 9 18263370204509788073", "20559304 39 18410292501743139398", "20645477 70 18200594829821173095", "20691752 17 17823124795524189177", "21267235 1 18337122184642339342", "221490 88 18192159401908256498", "22445834 79 18410298016628795055", "2255824 54 18190465046158297756", "2334 1 18122905592880983301", "23402539 116 18411133662967820054", "23419403 2 15328904589200409543", "23463225 33 18337393742502400006", "23557571 272 18129945551528379806", "23559900 14 18271519883468601096", "2748010 2 17687192297562544238", "335352 9 18048879598030065037", "34934 24 18410007749590305076", "352729 6 17545878231032713308", "474 4 17532103863335647372", "5104073 3 18340209704220398507", "7364860 26 18271523220837798024", "74978 22 18341330084730203159", "7832392 63 18412263964873171469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 62, 10, -1 }, { 255, 10, -2 }, { 9, 10, -1 }, { 362, 10, -2 }, { 29, 10, -2 }, { -15, 10, -2 }, { -188, 10, -2 }, { 41, 10, -2 }, { -71, 10, -2 }, { -29, 10, -2 }, { -46, 10, -2 }, { 15, 10, -2 }, { -22, 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 { 753541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1898, 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 { "19", "1 -0.43", "10 0.28", "12 0.49", "13 -0.29", "14 -0.12", "16 -0.14", "17 0.71", "18 -0.3", "2 -0.68", "27 0.15", "3 -0.57", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "5 0.34", "6 0.14", "8 0.14" } }, { 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 { 8, 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 1 8 10 14 17 rings", "5 5 6 12 13 16 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }