PC-Compounds ::= { { id { id cid 17998037 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 16, 16, 23, 51, 23, 6, 8, 24, 25, 7, 26, 27, 9, 30, 31, 10, 28, 29, 13, 14, 32, 11, 33, 34, 12, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 17, 18, 19, 20, 23, 21, 47, 22, 48, 22, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 48, 49, 50, 51 }, conformers { { x { { 23743, 10, -4 }, { 43007, 10, -4 }, { 1184, 10, -3 }, { 21912, 10, -4 }, { -4263, 10, -3 }, { -52126, 10, -4 }, { -65768, 10, -4 }, { -28886, 10, -4 }, { -75975, 10, -4 }, { -19517, 10, -4 }, { -537, 10, -3 }, { 3907, 10, -4 }, { -89311, 10, -4 }, { -78315, 10, -4 }, { 17955, 10, -4 }, { 36366, 10, -4 }, { 41258, 10, -4 }, { 34612, 10, -4 }, { 52741, 10, -4 }, { 39449, 10, -4 }, { 57577, 10, -4 }, { 50933, 10, -4 }, { 22599, 10, -4 }, { -41512, 10, -4 }, { -46949, 10, -4 }, { -53149, 10, -4 }, { -47763, 10, -4 }, { -24467, 10, -4 }, { -2996, 10, -3 }, { -64405, 10, -4 }, { -6983, 10, -3 }, { -71867, 10, -4 }, { -23799, 10, -4 }, { -18889, 10, -4 }, { -1119, 10, -4 }, { -5953, 10, -4 }, { 4481, 10, -4 }, { -288, 10, -4 }, { -9404, 10, -3 }, { -96256, 10, -4 }, { -87827, 10, -4 }, { -80971, 10, -4 }, { -865, 10, -2 }, { -69517, 10, -4 }, { 17537, 10, -4 }, { 24132, 10, -4 }, { 58003, 10, -4 }, { 34405, 10, -4 }, { 66517, 10, -4 }, { 54705, 10, -4 }, { 3788, 10, -4 } }, y { { -14739, 10, -4 }, { -20628, 10, -4 }, { 17372, 10, -4 }, { 6532, 10, -4 }, { -7671, 10, -4 }, { 2652, 10, -4 }, { 2455, 10, -4 }, { -7277, 10, -4 }, { 12156, 10, -4 }, { -17826, 10, -4 }, { -17403, 10, -4 }, { -28178, 10, -4 }, { 12217, 10, -4 }, { 8497, 10, -4 }, { -27358, 10, -4 }, { -12669, 10, -4 }, { 826, 10, -4 }, { 12372, 10, -4 }, { 1823, 10, -4 }, { 24914, 10, -4 }, { 14365, 10, -4 }, { 2591, 10, -3 }, { 11661, 10, -4 }, { -5721, 10, -4 }, { -177, 10, -2 }, { 347, 10, -4 }, { 12681, 10, -4 }, { 268, 10, -3 }, { -9, 10, -1 }, { 5039, 10, -4 }, { -7741, 10, -4 }, { 22324, 10, -4 }, { -27789, 10, -4 }, { -16426, 10, -4 }, { -7482, 10, -4 }, { -18561, 10, -4 }, { -2689, 10, -3 }, { -3811, 10, -3 }, { 2342, 10, -4 }, { 19437, 10, -4 }, { 14988, 10, -4 }, { -2068, 10, -4 }, { 14458, 10, -4 }, { 10557, 10, -4 }, { -28725, 10, -4 }, { -35312, 10, -4 }, { -7099, 10, -4 }, { 34007, 10, -4 }, { 15141, 10, -4 }, { 35675, 10, -4 }, { 16812, 10, -4 } }, z { { 2272, 10, -4 }, { -8871, 10, -4 }, { -4911, 10, -4 }, { -22166, 10, -4 }, { 6097, 10, -4 }, { -34, 10, -4 }, { 6927, 10, -4 }, { -628, 10, -4 }, { 695, 10, -4 }, { 5298, 10, -4 }, { -565, 10, -4 }, { 5146, 10, -4 }, { 818, 10, -3 }, { -13983, 10, -4 }, { -726, 10, -4 }, { -2415, 10, -4 }, { 1385, 10, -4 }, { -2749, 10, -4 }, { 9241, 10, -4 }, { 975, 10, -4 }, { 12966, 10, -4 }, { 8832, 10, -4 }, { -10966, 10, -4 }, { 16832, 10, -4 }, { 506, 10, -3 }, { -10684, 10, -4 }, { 743, 10, -4 }, { 636, 10, -4 }, { -11405, 10, -4 }, { 17505, 10, -4 }, { 6708, 10, -4 }, { 1099, 10, -4 }, { 3635, 10, -4 }, { 16162, 10, -4 }, { 1342, 10, -4 }, { -11458, 10, -4 }, { 16023, 10, -4 }, { 319, 10, -3 }, { 7926, 10, -4 }, { 3757, 10, -4 }, { 18669, 10, -4 }, { -15119, 10, -4 }, { -18178, 10, -4 }, { -20146, 10, -4 }, { -11597, 10, -4 }, { 3603, 10, -4 }, { 12537, 10, -4 }, { -2198, 10, -4 }, { 19084, 10, -4 }, { 11725, 10, -4 }, { -10488, 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 "0112A0D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448649, 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 { 30504, 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 { "10411042 1 17834959668520466098", "10673678 19 18272092678210342587", "12592606 108 8142082058206418185", "12633257 1 16443343242823054826", "14123256 34 9367351453141973433", "14429380 56 18337380570845122655", "14598715 104 17459178613643753557", "15183329 4 18411707573883723353", "15419008 145 18115577137376198912", "17134984 74 13183018523169358933", "17810953 82 18408326609386280374", "20157964 124 18343022177180207063", "20715895 44 18410574011074418066", "21033648 29 18040438827510356082", "21298829 104 18412261757455290009", "21774942 28 17775010042165411017", "3472631 163 18060420252495652015", "445580 126 18412819183785123355", "5385378 56 18261107448319427331", "57676310 108 10562894182308174466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 223, 10, -1 }, { 303, 10, -2 }, { 119, 10, -2 }, { 5453, 10, -2 }, { 97, 10, -2 }, { -38, 10, -2 }, { -1549, 10, -2 }, { 347, 10, -2 }, { -369, 10, -2 }, { 27, 10, -2 }, { -22, 10, -2 }, { -36, 10, -2 }, { 104, 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 { 896067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 54, 86, 48, 100, 17, 73, 71, 7, 35, 60, 99, 112, 10, 18, 24, 101, 116, 30, 15, 72, 50, 34, 42, 33, 91, 45, 94, 82, 69, 11, 90, 105, 26, 39, 23, 61, 77, 4, 70, 19, 22, 93, 21, 92, 32, 111, 114, 2, 59, 37, 76, 102, 52, 66, 36, 108, 55, 103, 117, 49, 25, 84, 58, 6, 81, 47, 9, 107, 14, 96, 8, 83, 74, 46, 31, 79, 109, 53, 113, 5, 75, 98, 27, 20, 78, 110, 43, 12, 68, 63, 40, 97, 115, 29, 89, 41, 56, 80, 104, 64, 65, 57, 28, 3, 67, 13, 87, 106, 16, 95, 85, 88, 38, 62, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "15 0.28", "16 0.63", "17 0.09", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.63", "3 -0.65", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.5" } }, { 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 { 12, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 23 anion", "3 9 13 14 hydrophobe", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 } } }