PC-Compounds ::= { { id { id cid 58300360 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 4, 7, 10, 10, 15, 5, 6, 9, 20, 21, 8, 11, 8, 12, 22, 13, 14, 23, 16, 15, 24, 17, 25, 18, 26, 27, 28, 29, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 13765, 10, -4 }, { -16262, 10, -4 }, { -30047, 10, -4 }, { -5061, 10, -4 }, { 6334, 10, -4 }, { -6792, 10, -4 }, { -25098, 10, -4 }, { -1947, 10, -3 }, { 18254, 10, -4 }, { -18906, 10, -4 }, { 275, 10, -3 }, { -37188, 10, -4 }, { 30863, 10, -4 }, { 16579, 10, -4 }, { -39019, 10, -4 }, { -134, 10, -4 }, { 41797, 10, -4 }, { 27513, 10, -4 }, { 40123, 10, -4 }, { 9478, 10, -4 }, { 3547, 10, -4 }, { -24031, 10, -4 }, { -11532, 10, -4 }, { -44695, 10, -4 }, { 32352, 10, -4 }, { 6881, 10, -4 }, { -48215, 10, -4 }, { -15, 10, -2 }, { -9093, 10, -4 }, { 831, 10, -3 }, { 51618, 10, -4 }, { 26215, 10, -4 }, { 48637, 10, -4 } }, y { { -25249, 10, -4 }, { 4252, 10, -4 }, { 23174, 10, -4 }, { -3253, 10, -4 }, { 1881, 10, -4 }, { -15523, 10, -4 }, { -3089, 10, -4 }, { -15429, 10, -4 }, { 6325, 10, -4 }, { 17267, 10, -4 }, { -26243, 10, -4 }, { 3373, 10, -4 }, { 861, 10, -4 }, { 15871, 10, -4 }, { 15943, 10, -4 }, { -39546, 10, -4 }, { 4944, 10, -4 }, { 19953, 10, -4 }, { 14489, 10, -4 }, { -5879, 10, -4 }, { 10238, 10, -4 }, { -2342, 10, -3 }, { 2278, 10, -3 }, { -17, 10, -2 }, { -6534, 10, -4 }, { 20329, 10, -4 }, { 21162, 10, -4 }, { -37781, 10, -4 }, { -44116, 10, -4 }, { -46357, 10, -4 }, { 702, 10, -4 }, { 27401, 10, -4 }, { 17673, 10, -4 } }, z { { 6101, 10, -4 }, { 341, 10, -3 }, { 4441, 10, -4 }, { 5899, 10, -4 }, { 13822, 10, -4 }, { -166, 10, -4 }, { -4166, 10, -4 }, { -6536, 10, -4 }, { 5499, 10, -4 }, { 7581, 10, -4 }, { 123, 10, -4 }, { -755, 10, -3 }, { 7892, 10, -4 }, { -4533, 10, -4 }, { -3161, 10, -4 }, { -6962, 10, -4 }, { 254, 10, -4 }, { -12171, 10, -4 }, { -9777, 10, -4 }, { 20927, 10, -4 }, { 20325, 10, -4 }, { -12223, 10, -4 }, { 13582, 10, -4 }, { -13496, 10, -4 }, { 15712, 10, -4 }, { -652, 10, -3 }, { -5608, 10, -4 }, { -17662, 10, -4 }, { -268, 10, -3 }, { -5562, 10, -4 }, { 2127, 10, -4 }, { -19969, 10, -4 }, { -1572, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037997C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 444807, 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 { 25479, 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 { "11370993 70 18342454868029996988", "11640471 11 17968940928199069060", "12173636 292 18339075016072080389", "12422481 6 17687156726986414514", "12500047 106 18341611581472049976", "12553582 1 17329990712331459066", "12592029 89 18336272270938883339", "12788726 201 17829606511181029122", "14181834 199 18053947242669521110", "14790565 3 18195537119768697465", "14840074 17 17897700125962995850", "15475509 35 12102694555015840133", "15775835 57 18040151846464582932", "16752209 62 18268419308007614387", "16945 1 18198057178089992954", "17134986 127 18408324367318438996", "18186145 218 17917433176182133360", "18785283 64 18120390765038492387", "19591789 44 18051692441401832627", "19868273 293 18337954596717515536", "20510252 161 18197782317410235105", "20645476 183 18335135448814304982", "21250096 35 10231758877063106757", "21524375 3 18260544536967509217", "22907989 373 17978237380278619150", "23366157 5 18046347431521144307", "23419403 2 16331959313594731459", "23557571 272 17769366459459612976", "25147074 1 17915170227450946769", "298252 57 18334857242465709360", "3060560 45 18335698304578950990", "3091708 16 9266153480404873963", "474 4 18260828146748648801", "6138700 20 18123474878513339070", "7364860 26 18126842686264261851", "74978 22 18265616679002259468", "81228 2 17548691241501771091", "90525 40 18336267924300006680", "9709674 26 18129106804502763542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37518, 10, -2 }, { 669, 10, -2 }, { 34, 10, -1 }, { 108, 10, -2 }, { 198, 10, -2 }, { 351, 10, -2 }, { -2, 10, -2 }, { -499, 10, -2 }, { 158, 10, -2 }, { -85, 10, -2 }, { 62, 10, -2 }, { 38, 10, -2 }, { -19, 10, -2 }, { -97, 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 { 826269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 17, 21, 22, 20, 5, 16, 14, 19, 4, 10, 15, 9, 7, 18, 13, 3, 2, 8, 6, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.4", "11 0.6", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.02", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.29", "22 0.15", "23 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "4 -0.33", "5 0.32", "6 -0.09", "7 -0.2", "8 -0.15", "9 -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 { 3, 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 { "5", "1 1 acceptor", "3 2 3 10 cation", "5 2 4 6 7 8 rings", "6 2 3 7 10 12 15 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }