PC-Compounds ::= { { id { id cid 153 }, 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 { p, o, o, o, o, o, o, o, n, n, n, 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, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19 }, aid2 { 5, 6, 7, 8, 14, 15, 12, 26, 13, 27, 16, 32, 33, 15, 17, 18, 18, 19, 17, 30, 31, 13, 14, 20, 15, 21, 16, 22, 23, 24, 25, 19, 28, 29 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 9, bottom 13, below 23, 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 }, conformers { { x { { -41773, 10, -4 }, { 392, 10, -4 }, { 157, 10, -3 }, { 17053, 10, -4 }, { -27654, 10, -4 }, { -50221, 10, -4 }, { -37889, 10, -4 }, { -48638, 10, -4 }, { 2246, 10, -3 }, { 28191, 10, -4 }, { 42094, 10, -4 }, { 1143, 10, -4 }, { 14848, 10, -4 }, { -773, 10, -3 }, { 14135, 10, -4 }, { -20538, 10, -4 }, { 35313, 10, -4 }, { 18621, 10, -4 }, { 38625, 10, -4 }, { -2212, 10, -4 }, { 23034, 10, -4 }, { -10074, 10, -4 }, { 17118, 10, -4 }, { -26718, 10, -4 }, { -18276, 10, -4 }, { -6976, 10, -4 }, { 17023, 10, -4 }, { 8838, 10, -4 }, { 47983, 10, -4 }, { 38271, 10, -4 }, { 51623, 10, -4 }, { -59541, 10, -4 }, { -4467, 10, -3 } }, y { { -7284, 10, -4 }, { 1536, 10, -4 }, { 12425, 10, -4 }, { 29731, 10, -4 }, { -125, 10, -4 }, { 4247, 10, -4 }, { -17481, 10, -4 }, { -13603, 10, -4 }, { -5198, 10, -4 }, { -23125, 10, -4 }, { -842, 10, -4 }, { 19268, 10, -4 }, { 18392, 10, -4 }, { 12053, 10, -4 }, { 5771, 10, -4 }, { 6086, 10, -4 }, { -8143, 10, -4 }, { -14473, 10, -4 }, { -19235, 10, -4 }, { 29535, 10, -4 }, { 18039, 10, -4 }, { 18722, 10, -4 }, { 77, 10, -2 }, { 139, 10, -2 }, { -1553, 10, -4 }, { 1383, 10, -3 }, { 376, 10, -2 }, { -14481, 10, -4 }, { -24638, 10, -4 }, { 7389, 10, -4 }, { -3167, 10, -4 }, { 245, 10, -3 }, { -23772, 10, -4 } }, z { { -3317, 10, -4 }, { -7106, 10, -4 }, { 20908, 10, -4 }, { -635, 10, -3 }, { -6679, 10, -4 }, { 4245, 10, -4 }, { 8617, 10, -4 }, { -15071, 10, -4 }, { -1655, 10, -4 }, { 10164, 10, -4 }, { -14356, 10, -4 }, { 8453, 10, -4 }, { 2007, 10, -4 }, { -163, 10, -3 }, { -6634, 10, -4 }, { 3904, 10, -4 }, { -5281, 10, -4 }, { 764, 10, -3 }, { 2141, 10, -4 }, { 10235, 10, -4 }, { 928, 10, -3 }, { -10028, 10, -4 }, { -16993, 10, -4 }, { 8428, 10, -4 }, { 11407, 10, -4 }, { 25325, 10, -4 }, { -638, 10, -4 }, { 12251, 10, -4 }, { 2137, 10, -4 }, { -1889, 10, -3 }, { -16983, 10, -4 }, { 6722, 10, -4 }, { 1188, 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 "0000009900000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 34909, 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 { 71085, 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 { "11543360 7 17385449820884624854", "11578080 2 18196633147746116488", "11806522 49 18410857668205777076", "12553582 1 18337671923397540987", "12824470 246 18339360760356832217", "13533116 47 18269832194273244143", "13955234 65 18195808698666134705", "14252887 29 17918277537041073078", "14576447 43 18409168801134034582", "14787075 74 18200872997873811512", "15188451 53 16343120512311072855", "15342816 4 18338802213109061702", "15375462 189 18409732824401920907", "1798214 20 18409163290469519063", "18186145 218 17458339780265077093", "18222031 100 17846775200316672711", "200 152 17969225542976142962", "20281475 54 18335420123541495333", "20291156 8 18341048519163702702", "20388580 30 18413106169136393460", "20645477 70 18341327902997651943", "20671657 53 18335985289587310708", "21250096 35 18342454816321655651", "21452121 199 18340474625665519873", "21452121 71 18335992982126977724", "221490 88 18189343518512240643", "2255824 54 18338237175405882468", "231179 274 9511465528130183602", "23419403 2 17841960396049819032", "235170 7 16443062781596029607", "23526113 38 16805611343354853824", "23559900 14 18335131046958097389", "23596394 208 17968082140808388271", "2838139 119 14924804452800243262", "3323516 105 18041001782037955979", "46194498 28 16660935490543610383", "4990 188 15502380015003640015", "5104073 3 17988364871125478747", "7970288 3 18272930488168627143", "94968 8 18408885131307683686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33883, 10, -2 }, { 887, 10, -2 }, { 249, 10, -2 }, { 125, 10, -2 }, { 874, 10, -2 }, { 66, 10, -2 }, { -18, 10, -2 }, { -605, 10, -2 }, { 206, 10, -2 }, { -14, 10, -1 }, { -41, 10, -2 }, { -2, 10, -2 }, { 2, 10, -2 }, { -89, 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 { 693627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 199, 10, 0 } } } } }, 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 { 36, 104, 159, 51, 156, 123, 137, 83, 47, 37, 162, 189, 114, 93, 66, 120, 144, 127, 101, 14, 97, 165, 31, 22, 145, 99, 17, 174, 54, 57, 42, 44, 153, 63, 171, 50, 187, 168, 1, 6, 89, 106, 64, 107, 39, 130, 46, 105, 28, 129, 81, 33, 138, 121, 87, 149, 141, 154, 102, 13, 112, 65, 34, 48, 122, 184, 5, 111, 135, 62, 183, 43, 117, 161, 15, 23, 152, 45, 91, 40, 77, 96, 134, 164, 21, 88, 133, 155, 12, 169, 103, 108, 8, 52, 181, 148, 160, 29, 7, 132, 177, 78, 2, 73, 67, 94, 92, 173, 143, 24, 109, 170, 79, 136, 180, 116, 115, 100, 20, 146, 30, 126, 158, 16, 19, 72, 147, 185, 49, 18, 186, 11, 140, 61, 76, 110, 38, 75, 172, 179, 142, 175, 27, 74, 82, 4, 3, 68, 119, 131, 118, 55, 32, 59, 113, 167, 150, 95, 176, 85, 58, 163, 188, 86, 182, 84, 80, 71, 25, 35, 151, 90, 70, 69, 128, 26, 166, 98, 157, 41, 178, 9, 10, 60, 56, 53, 139, 125, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 1.51", "10 -0.57", "11 -0.88", "12 0.28", "13 0.28", "14 0.28", "15 0.54", "16 0.28", "17 -0.07", "18 0.04", "19 0.08", "2 -0.56", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.5", "33 0.5", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.05" } }, { 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 { 5, 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 { "14", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 10 18 cation", "4 1 6 7 8 anion", "5 2 12 13 14 15 rings", "5 9 10 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }