PC-Compounds ::= { { id { id cid 31419930 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { 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, c, c, h, h, h, h, h, h, h, h, 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, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 28, 19, 29, 8, 9, 13, 6, 17, 22, 7, 17, 7, 10, 14, 30, 11, 31, 32, 12, 15, 12, 33, 34, 16, 17, 35, 36, 20, 21, 18, 37, 19, 38, 19, 23, 39, 24, 40, 26, 41, 42, 25, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 14, bottom 10, below 30, parity counterclockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 44597, 10, -4 }, { 53976, 10, -4 }, { -10436, 10, -4 }, { -36906, 10, -4 }, { -21121, 10, -4 }, { -42882, 10, -4 }, { -33179, 10, -4 }, { -1437, 10, -4 }, { -5056, 10, -4 }, { 13364, 10, -4 }, { 8711, 10, -4 }, { 18166, 10, -4 }, { -13983, 10, -4 }, { -4456, 10, -4 }, { 22426, 10, -4 }, { 31847, 10, -4 }, { -23658, 10, -4 }, { 36021, 10, -4 }, { 40729, 10, -4 }, { -13873, 10, -4 }, { 2213, 10, -4 }, { -44408, 10, -4 }, { -16621, 10, -4 }, { -535, 10, -4 }, { -9951, 10, -4 }, { -47422, 10, -4 }, { -54973, 10, -4 }, { 50438, 10, -4 }, { 58409, 10, -4 }, { -3819, 10, -4 }, { -12076, 10, -4 }, { -4468, 10, -4 }, { 7638, 10, -4 }, { 13001, 10, -4 }, { -18595, 10, -4 }, { -5113, 10, -4 }, { 1884, 10, -3 }, { 3557, 10, -3 }, { -19172, 10, -4 }, { 9564, 10, -4 }, { -53714, 10, -4 }, { -3888, 10, -3 }, { -23962, 10, -4 }, { 4647, 10, -4 }, { -12094, 10, -4 }, { -53343, 10, -4 }, { -38093, 10, -4 }, { -49116, 10, -4 }, { -64521, 10, -4 }, { -57049, 10, -4 }, { 5704, 10, -3 }, { 56372, 10, -4 }, { 42682, 10, -4 }, { 69176, 10, -4 }, { 56534, 10, -4 }, { 53411, 10, -4 } }, y { { 1381, 10, -4 }, { -10036, 10, -4 }, { -5175, 10, -4 }, { -16059, 10, -4 }, { -21289, 10, -4 }, { -1685, 10, -3 }, { -20048, 10, -4 }, { 1468, 10, -4 }, { -4771, 10, -4 }, { -1781, 10, -4 }, { -113, 10, -2 }, { -7481, 10, -4 }, { -18762, 10, -4 }, { 16463, 10, -4 }, { 1131, 10, -4 }, { -10236, 10, -4 }, { -18779, 10, -4 }, { -1581, 10, -4 }, { -7254, 10, -4 }, { 21295, 10, -4 }, { 25295, 10, -4 }, { -12738, 10, -4 }, { 34957, 10, -4 }, { 38958, 10, -4 }, { 43788, 10, -4 }, { 2234, 10, -4 }, { 574, 10, -3 }, { 14394, 10, -4 }, { -22962, 10, -4 }, { -2291, 10, -4 }, { -9485, 10, -4 }, { 5659, 10, -4 }, { -22218, 10, -4 }, { -843, 10, -3 }, { -2429, 10, -3 }, { -24576, 10, -4 }, { 5556, 10, -4 }, { -14781, 10, -4 }, { 14525, 10, -4 }, { 21853, 10, -4 }, { -18527, 10, -4 }, { -16035, 10, -4 }, { 38716, 10, -4 }, { 45836, 10, -4 }, { 54424, 10, -4 }, { 5344, 10, -4 }, { 7979, 10, -4 }, { 3132, 10, -4 }, { 41, 10, -3 }, { 16481, 10, -4 }, { 15213, 10, -4 }, { 15925, 10, -4 }, { 22081, 10, -4 }, { -23614, 10, -4 }, { -24479, 10, -4 }, { -30755, 10, -4 } }, z { { -17742, 10, -4 }, { 5779, 10, -4 }, { 9236, 10, -4 }, { -5135, 10, -4 }, { -19055, 10, -4 }, { -17105, 10, -4 }, { -25581, 10, -4 }, { -516, 10, -4 }, { 22885, 10, -4 }, { 1264, 10, -4 }, { 24269, 10, -4 }, { 13191, 10, -4 }, { 5117, 10, -4 }, { -1174, 10, -4 }, { -9074, 10, -4 }, { 14547, 10, -4 }, { -6418, 10, -4 }, { -7582, 10, -4 }, { 4224, 10, -4 }, { -1026, 10, -3 }, { 7315, 10, -4 }, { 6696, 10, -4 }, { -10857, 10, -4 }, { 672, 10, -3 }, { -2368, 10, -4 }, { 7458, 10, -4 }, { 20181, 10, -4 }, { -17701, 10, -4 }, { 1687, 10, -4 }, { -10565, 10, -4 }, { 29881, 10, -4 }, { 26213, 10, -4 }, { 24236, 10, -4 }, { 33945, 10, -4 }, { 13397, 10, -4 }, { 2283, 10, -4 }, { -18343, 10, -4 }, { 23703, 10, -4 }, { -16909, 10, -4 }, { 14529, 10, -4 }, { 6376, 10, -4 }, { 15535, 10, -4 }, { -17924, 10, -4 }, { 13338, 10, -4 }, { -2828, 10, -4 }, { -1233, 10, -4 }, { 7131, 10, -4 }, { 29055, 10, -4 }, { 20666, 10, -4 }, { 20519, 10, -4 }, { -26378, 10, -4 }, { -8631, 10, -4 }, { -18462, 10, -4 }, { 3474, 10, -4 }, { -8989, 10, -4 }, { 7528, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01DF6E1A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 857979, 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 { 45698, 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 { "10369192 42 16698052890174100088", "10940486 97 17844242054481018295", "11421498 54 18040435456308734411", "11578080 2 17703209815231105072", "12293681 160 17968659444700995496", "12403259 415 16081087095475345230", "12422481 6 18053961562639164507", "12553582 1 18408877464817382139", "12788726 201 18336272271002186724", "13583140 156 17558805349198829218", "13590594 115 18408890650794768777", "13911987 19 17465127198835135340", "14787075 74 17967825941582696641", "14910302 57 17631186203438347662", "14955137 171 18337123340637109515", "15276724 80 18409453578629703948", "1601671 61 18341905056544934673", "1813 80 18201153368389708311", "20600515 1 17988638670141172970", "21285901 2 17987253152535898815", "21304303 64 17532670124408433309", "2132832 1 18187355524844598044", "21330990 113 17774728567214664219", "23559900 14 16271938129127940226", "23598288 3 18047735019410854219", "3027735 51 18337952268877487190", "4409770 3 18193265309312068261", "463206 1 18410568518118084650", "5080951 261 17487027039108243862", "59444896 2 17759853334569961589", "7164475 11 18336265652889989836" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56016, 10, -2 }, { 1045, 10, -2 }, { 397, 10, -2 }, { 213, 10, -2 }, { 54, 10, -1 }, { 542, 10, -2 }, { -17, 10, -2 }, { -593, 10, -2 }, { -116, 10, -2 }, { -209, 10, -2 }, { -68, 10, -2 }, { -102, 10, -2 }, { -93, 10, -2 }, { -206, 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 { 1195161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 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, 20, 28, 30, 38, 37, 5, 27, 35, 13, 12, 26, 18, 33, 24, 21, 7, 23, 10, 8, 2, 31, 17, 29, 32, 6, 15, 34, 25, 36, 9, 4, 14, 11, 19, 22, 16, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.14", "11 0.14", "12 -0.14", "13 0.45", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.01", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.26", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.28", "29 0.28", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.34", "6 -0.42", "8 0.56", "9 0.27" } }, { 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 { 78, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 cation", "3 4 5 17 cation", "5 4 5 6 7 17 rings", "6 10 12 15 16 18 19 rings", "6 14 20 21 23 24 25 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 29, 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 } } }