PC-Compounds ::= { { id { id cid 57314106 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, o, n, c, c, c, c, c, c, 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, 6, 7, 7, 8, 8, 10, 11, 11, 11 }, aid2 { 8, 10, 9, 22, 9, 10, 7, 17, 18, 7, 8, 12, 13, 9, 14, 15, 16, 11, 19, 20, 21 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 9, below 14, 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 }, conformers { { x { { 14831, 10, -4 }, { -11511, 10, -4 }, { -29254, 10, -4 }, { 30599, 10, -4 }, { -31138, 10, -4 }, { -9408, 10, -4 }, { -17941, 10, -4 }, { 4447, 10, -4 }, { -20329, 10, -4 }, { 29404, 10, -4 }, { 40301, 10, -4 }, { -8244, 10, -4 }, { -14736, 10, -4 }, { -13444, 10, -4 }, { 3465, 10, -4 }, { 9574, 10, -4 }, { -36582, 10, -4 }, { -30059, 10, -4 }, { 36913, 10, -4 }, { 48981, 10, -4 }, { 43363, 10, -4 }, { -13175, 10, -4 } }, y { { 6346, 10, -4 }, { -17217, 10, -4 }, { -12167, 10, -4 }, { -3497, 10, -4 }, { 12108, 10, -4 }, { 13402, 10, -4 }, { 5783, 10, -4 }, { 7481, 10, -4 }, { -8542, 10, -4 }, { -712, 10, -4 }, { -2987, 10, -4 }, { 23826, 10, -4 }, { 13807, 10, -4 }, { 5851, 10, -4 }, { -2471, 10, -4 }, { 13832, 10, -4 }, { 7569, 10, -4 }, { 21826, 10, -4 }, { -9922, 10, -4 }, { -739, 10, -3 }, { 6506, 10, -4 }, { -26461, 10, -4 } }, z { { -6658, 10, -4 }, { -5965, 10, -4 }, { 7208, 10, -4 }, { 12147, 10, -4 }, { -5726, 10, -4 }, { 5458, 10, -4 }, { -4785, 10, -4 }, { 8213, 10, -4 }, { -356, 10, -4 }, { 277, 10, -4 }, { -9812, 10, -4 }, { 2189, 10, -4 }, { 15062, 10, -4 }, { -14763, 10, -4 }, { 12672, 10, -4 }, { 15523, 10, -4 }, { -13055, 10, -4 }, { -8613, 10, -4 }, { -17559, 10, -4 }, { -4813, 10, -4 }, { -14295, 10, -4 }, { -3138, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A8B3A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92866, 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 { 25431, 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 { "10751810 167 18187091645715539046", "12716758 59 18342451530392131929", "12932764 1 18040435482089411552", "13296908 3 18272087218947660992", "15310529 11 17968662734266032045", "15775835 57 17748830683171327700", "18186145 218 13984663625234458008", "20201158 50 17703509917665152430", "20279233 1 17846489331899491704", "20281407 28 17917712413559795700", "20645476 183 18041001730192574927", "20711983 138 17704360948191675474", "20711985 344 17702105755444010824", "21061003 4 17418098732155665384", "23552423 10 18116430534287023525", "3248919 1 18060700576595375848", "528716 315 18186807988842694248", "75552 356 18343303656420067724", "9939556 21 18040435503173877741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20764, 10, -2 }, { 623, 10, -2 }, { 142, 10, -2 }, { 104, 10, -2 }, { 38, 10, -1 }, { 23, 10, -2 }, { -1, 10, -1 }, { 106, 10, -2 }, { 72, 10, -2 }, { -115, 10, -2 }, { 2, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { 27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3783, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1324, 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 { 3, 207, 63, 173, 33, 134, 213, 21, 203, 109, 75, 67, 50, 184, 41, 154, 140, 195, 92, 193, 15, 26, 158, 4, 35, 176, 64, 142, 145, 9, 46, 166, 174, 169, 39, 125, 31, 54, 198, 159, 51, 162, 192, 143, 179, 200, 136, 152, 18, 161, 88, 117, 116, 185, 182, 73, 180, 56, 100, 84, 170, 115, 165, 157, 95, 106, 30, 209, 17, 93, 25, 194, 171, 28, 72, 55, 99, 23, 204, 97, 150, 7, 118, 29, 181, 186, 137, 87, 36, 183, 197, 187, 98, 80, 132, 155, 168, 20, 131, 156, 178, 48, 82, 201, 5, 53, 210, 164, 121, 96, 44, 138, 144, 61, 13, 49, 14, 45, 68, 58, 108, 175, 2, 34, 81, 27, 76, 12, 160, 202, 19, 211, 113, 6, 104, 190, 70, 79, 40, 47, 129, 71, 212, 91, 167, 1, 208, 122, 189, 148, 107, 10, 127, 163, 206, 43, 94, 111, 32, 90, 139, 16, 130, 120, 141, 83, 66, 8, 191, 135, 126, 128, 146, 101, 172, 74, 149, 52, 60, 123, 102, 59, 177, 24, 11, 196, 57, 62, 103, 37, 114, 22, 199, 85, 38, 86, 42, 78, 112, 124, 77, 153, 188, 65, 133, 119, 89, 105, 69, 147, 205, 110, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.37", "10 0.65", "11 0.06", "17 0.36", "18 0.36", "2 -0.65", "22 0.5", "3 -0.57", "4 -0.57", "5 -0.99", "7 0.33", "8 0.23", "9 0.66" } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "3 2 3 9 anion" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }