PC-Compounds ::= { { id { id cid 24792494 }, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, o, o, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 19, 21, 27, 28, 24, 10, 12, 29, 12, 19, 8, 11, 18, 24, 38, 19, 10, 11, 13, 15, 12, 14, 30, 16, 17, 16, 31, 32, 33, 34, 35, 20, 36, 37, 22, 23, 24, 39, 40, 25, 41, 26, 42, 27, 43, 27, 44, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 37324, 10, -4 }, { -22899, 10, -4 }, { 43898, 10, -4 }, { -4899, 10, -4 }, { 15924, 10, -4 }, { -549, 10, -4 }, { 33892, 10, -4 }, { 12393, 10, -4 }, { -1877, 10, -3 }, { -18067, 10, -4 }, { -5592, 10, -4 }, { 2714, 10, -4 }, { -31271, 10, -4 }, { -42586, 10, -4 }, { -29314, 10, -4 }, { -41602, 10, -4 }, { -55866, 10, -4 }, { 29134, 10, -4 }, { 19912, 10, -4 }, { 15315, 10, -4 }, { 44602, 10, -4 }, { 13404, 10, -4 }, { 4383, 10, -4 }, { 40915, 10, -4 }, { 563, 10, -4 }, { -8458, 10, -4 }, { -10368, 10, -4 }, { -24131, 10, -4 }, { -1425, 10, -4 }, { -32053, 10, -4 }, { -28565, 10, -4 }, { -50446, 10, -4 }, { -64032, 10, -4 }, { -56621, 10, -4 }, { -57317, 10, -4 }, { 36061, 10, -4 }, { 2938, 10, -3 }, { 31676, 10, -4 }, { 55504, 10, -4 }, { 41394, 10, -4 }, { 21792, 10, -4 }, { 5719, 10, -4 }, { -204, 10, -4 }, { -16939, 10, -4 }, { -34772, 10, -4 }, { -2092, 10, -3 }, { -18946, 10, -4 } }, y { { -23814, 10, -4 }, { 24233, 10, -4 }, { 6606, 10, -4 }, { -11214, 10, -4 }, { -17104, 10, -4 }, { -19117, 10, -4 }, { 718, 10, -3 }, { -2149, 10, -3 }, { -12534, 10, -4 }, { -9758, 10, -4 }, { -1569, 10, -3 }, { -14801, 10, -4 }, { -11745, 10, -4 }, { -8217, 10, -4 }, { -6223, 10, -4 }, { -5509, 10, -4 }, { -7365, 10, -4 }, { 20819, 10, -4 }, { -20416, 10, -4 }, { 21728, 10, -4 }, { -13155, 10, -4 }, { 20313, 10, -4 }, { 23984, 10, -4 }, { 12, 10, -2 }, { 21157, 10, -4 }, { 24828, 10, -4 }, { 23415, 10, -4 }, { 22689, 10, -4 }, { -9803, 10, -4 }, { -13826, 10, -4 }, { -4093, 10, -4 }, { -2753, 10, -4 }, { -9483, 10, -4 }, { -14679, 10, -4 }, { 2659, 10, -4 }, { 26896, 10, -4 }, { 24734, 10, -4 }, { 1785, 10, -4 }, { -1402, 10, -3 }, { -16383, 10, -4 }, { 18672, 10, -4 }, { 25071, 10, -4 }, { 1998, 10, -3 }, { 26573, 10, -4 }, { 23561, 10, -4 }, { 12739, 10, -4 }, { 30694, 10, -4 } }, z { { -8136, 10, -4 }, { -10304, 10, -4 }, { -8938, 10, -4 }, { 17123, 10, -4 }, { 6268, 10, -4 }, { -16738, 10, -4 }, { 12032, 10, -4 }, { -17414, 10, -4 }, { -445, 10, -4 }, { 13259, 10, -4 }, { -4638, 10, -4 }, { 6365, 10, -4 }, { -6897, 10, -4 }, { 544, 10, -4 }, { 20801, 10, -4 }, { 14175, 10, -4 }, { -6228, 10, -4 }, { 11503, 10, -4 }, { -6169, 10, -4 }, { 5706, 10, -4 }, { 4619, 10, -4 }, { -804, 10, -3 }, { 14071, 10, -4 }, { 1698, 10, -4 }, { -13419, 10, -4 }, { 8691, 10, -4 }, { -5054, 10, -4 }, { -24435, 10, -4 }, { 26507, 10, -4 }, { -17534, 10, -4 }, { 31412, 10, -4 }, { 19876, 10, -4 }, { 757, 10, -4 }, { -14346, 10, -4 }, { -10377, 10, -4 }, { 5562, 10, -4 }, { 21733, 10, -4 }, { 20347, 10, -4 }, { 4217, 10, -4 }, { 14565, 10, -4 }, { -1473, 10, -3 }, { 24801, 10, -4 }, { -24174, 10, -4 }, { 15257, 10, -4 }, { -26862, 10, -4 }, { -27698, 10, -4 }, { -2982, 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 "017A4DAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656302, 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 { 5097, 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 { "104564 63 18408889524906428760", "10708813 3 17843400932264438390", "1100329 8 17177413188830695459", "12422481 6 18266197070955014129", "12467345 10 17274539953156585847", "12788726 201 18040434404031748720", "13140716 1 18124031497362485274", "13149001 5 17976528426045934621", "13402501 40 18335977606170444885", "14251757 17 18264192635160564221", "14840074 17 18046346603019899336", "15848702 151 18273500074109510619", "17357779 13 18408040697581674481", "20905425 154 18336536127806803645", "21285901 2 18260823826053877245", "22182313 1 18339912728384904024", "23184049 59 18269556203062019690", "23352939 185 18273495659178341163", "23419403 2 18339357474585810637", "238 59 18056168350963556988", "3052486 1 17241319171232685933", "4112364 45 17417830430571600753", "469060 322 17388851628578403409", "508706 21 18040712524981574453", "70251023 43 18196660592133476554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54343, 10, -2 }, { 814, 10, -2 }, { 354, 10, -2 }, { 186, 10, -2 }, { 136, 10, -2 }, { 161, 10, -2 }, { 17, 10, -2 }, { -315, 10, -2 }, { -16, 10, -2 }, { -119, 10, -2 }, { 83, 10, -2 }, { 93, 10, -2 }, { 39, 10, -2 }, { 151, 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 { 1178028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 97, 78, 50, 21, 163, 92, 24, 25, 162, 131, 171, 91, 113, 63, 165, 121, 164, 49, 108, 15, 2, 55, 68, 112, 47, 145, 11, 147, 35, 4, 105, 46, 115, 110, 3, 139, 76, 160, 39, 12, 79, 126, 13, 140, 29, 71, 42, 148, 81, 93, 8, 82, 89, 120, 70, 33, 54, 77, 73, 167, 27, 132, 111, 170, 100, 75, 107, 7, 106, 142, 10, 14, 141, 99, 31, 57, 134, 34, 5, 56, 117, 137, 6, 152, 17, 118, 103, 52, 166, 146, 127, 60, 65, 169, 158, 109, 153, 64, 30, 53, 123, 157, 168, 36, 135, 149, 44, 37, 84, 154, 69, 130, 102, 51, 26, 58, 43, 124, 62, 41, 119, 96, 19, 61, 172, 98, 67, 128, 122, 159, 85, 66, 150, 116, 16, 9, 88, 18, 80, 161, 151, 94, 104, 72, 129, 74, 156, 143, 59, 125, 83, 20, 90, 155, 95, 114, 136, 28, 173, 38, 48, 144, 32, 87, 133, 23, 22, 45, 40, 138, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.33", "10 -0.15", "11 0.26", "12 0.11", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 0.44", "19 0.72", "2 -0.36", "20 -0.14", "21 0.29", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "29 0.27", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "38 0.37", "4 0.03", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.26", "7 -0.73", "8 -0.31" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 7 donor", "3 5 8 19 cation", "5 4 9 10 11 12 rings", "6 20 22 23 25 26 27 rings", "6 5 6 8 11 12 19 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 28, 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 8 } } }