PC-Compounds ::= { { id { id cid 5310173 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 3, 4, 5, 14, 19, 20, 17, 33, 18, 20, 8, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 12, 13, 15, 14, 30, 16, 16, 31, 32, 18, 34, 35, 19, 36, 21, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 24464, 10, -4 }, { 4952, 10, -4 }, { 29906, 10, -4 }, { 24599, 10, -4 }, { 32849, 10, -4 }, { 6778, 10, -4 }, { -3911, 10, -3 }, { -41886, 10, -4 }, { -2439, 10, -3 }, { -33814, 10, -4 }, { -14958, 10, -4 }, { -19323, 10, -4 }, { -1411, 10, -4 }, { 7655, 10, -4 }, { -1012, 10, -3 }, { 3298, 10, -4 }, { 28371, 10, -4 }, { 18097, 10, -4 }, { 19008, 10, -4 }, { -922, 10, -4 }, { -14042, 10, -4 }, { -45396, 10, -4 }, { -41723, 10, -4 }, { -52569, 10, -4 }, { -39286, 10, -4 }, { -22502, 10, -4 }, { -22299, 10, -4 }, { -38211, 10, -4 }, { -34539, 10, -4 }, { 1898, 10, -4 }, { -13384, 10, -4 }, { 10178, 10, -4 }, { 37867, 10, -4 }, { 24558, 10, -4 }, { 37037, 10, -4 }, { 26898, 10, -4 }, { -22043, 10, -4 }, { -14043, 10, -4 }, { -16397, 10, -4 } }, y { { 16963, 10, -4 }, { -3005, 10, -3 }, { 26105, 10, -4 }, { 20812, 10, -4 }, { 1916, 10, -4 }, { -20876, 10, -4 }, { 6598, 10, -4 }, { 764, 10, -4 }, { 4827, 10, -4 }, { 8163, 10, -4 }, { 8862, 10, -4 }, { 10042, 10, -4 }, { 10921, 10, -4 }, { 14368, 10, -4 }, { 13612, 10, -4 }, { 15735, 10, -4 }, { -9215, 10, -4 }, { -17178, 10, -4 }, { -21144, 10, -4 }, { -2775, 10, -3 }, { -33475, 10, -4 }, { 1698, 10, -4 }, { 17256, 10, -4 }, { 1477, 10, -4 }, { -9895, 10, -4 }, { -5705, 10, -4 }, { 10705, 10, -4 }, { 18083, 10, -4 }, { 2623, 10, -4 }, { 9709, 10, -4 }, { 14733, 10, -4 }, { 18362, 10, -4 }, { -336, 10, -4 }, { -5549, 10, -4 }, { -15546, 10, -4 }, { -19431, 10, -4 }, { -2931, 10, -3 }, { -44364, 10, -4 }, { -31205, 10, -4 } }, z { { 2311, 10, -4 }, { -15076, 10, -4 }, { -7734, 10, -4 }, { 1641, 10, -3 }, { 885, 10, -4 }, { 9024, 10, -4 }, { 12752, 10, -4 }, { -1042, 10, -4 }, { 16436, 10, -4 }, { -11691, 10, -4 }, { 538, 10, -3 }, { -7947, 10, -4 }, { 8396, 10, -4 }, { -1624, 10, -4 }, { -17918, 10, -4 }, { -1477, 10, -3 }, { 9473, 10, -4 }, { 2164, 10, -4 }, { -10922, 10, -4 }, { 882, 10, -4 }, { 4611, 10, -4 }, { 2027, 10, -3 }, { 12824, 10, -4 }, { -3371, 10, -4 }, { -1111, 10, -4 }, { 18848, 10, -4 }, { 25454, 10, -4 }, { -13325, 10, -4 }, { -21127, 10, -4 }, { 18684, 10, -4 }, { -28229, 10, -4 }, { -22755, 10, -4 }, { -7786, 10, -4 }, { 19051, 10, -4 }, { 11675, 10, -4 }, { -18107, 10, -4 }, { -1591, 10, -4 }, { 3489, 10, -4 }, { 1506, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005106DD00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 21511, 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 { 3556, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10064457 181 18341343278648203649", "104564 63 17833833050909940670", "10871710 139 17323249576539746444", "11067466 332 18043828497478558038", "11370993 70 18341604953936475521", "11582403 64 16092268003232365372", "12035758 1 18341330003521957570", "12422481 6 18048338892108539187", "12553582 1 17258499942228026795", "12596599 1 17773312340477705167", "12788726 201 17112696449837409476", "13132413 78 15384439117596726612", "13140716 1 18339354283941795346", "15635459 17 18189898604660163183", "16752209 62 17835243724222719942", "16945 1 18340210682729058176", "17138139 8 17555138679372164303", "17492 54 17681879229733614174", "20645477 70 18338505349290935773", "21197605 99 18194127541525236683", "23419403 2 15219153391631879491", "23559900 14 16805879572741854208", "238 59 18048000066074153061", "2748010 2 18260842496260907923", "3052486 1 17826247472787115966", "35225 105 17841161257222440615", "4340502 62 18343021138283177873", "495365 180 18265872710540201477", "5282274 181 18337408126680326683", "6287921 2 17845097277080576287", "6443956 14 18051140198284857089", "70251023 43 17118315504375130119", "7097593 13 17771074787012382041", "81228 2 17544462515660222952", "8272917 22 18270405979906894401", "84936 31 18270956852063847069", "9981440 41 15764111272148029896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41817, 10, -2 }, { 561, 10, -2 }, { 371, 10, -2 }, { 163, 10, -2 }, { 361, 10, -2 }, { 276, 10, -2 }, { -2, 10, -1 }, { -171, 10, -2 }, { 1, 10, 0 }, { -236, 10, -2 }, { -48, 10, -2 }, { 41, 10, -2 }, { -27, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 864618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2407, 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 "2012.02.08" }, value ivec { 7, 57, 13, 33, 56, 47, 19, 49, 6, 37, 54, 35, 53, 55, 29, 28, 34, 21, 46, 32, 30, 23, 3, 42, 52, 40, 48, 27, 51, 1, 44, 16, 25, 45, 8, 22, 43, 38, 12, 18, 36, 15, 14, 41, 20, 4, 31, 9, 10, 39, 26, 2, 50, 17, 24, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.45", "10 0.14", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.54", "18 0.05", "19 -0.11", "2 -0.08", "20 0.2", "21 0.18", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.42", "36 0.15", "4 -0.65", "5 -0.91", "6 -0.57", "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 { 48, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 18 19 20 rings", "6 11 12 13 14 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 1 } } }