PC-Compounds ::= { { id { id cid 5280581 }, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 16, 56, 16, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 13, 31, 32, 16, 33, 34, 10, 11, 35, 36, 12, 37, 38, 15, 39, 40, 17, 41, 42, 14, 43, 18, 45, 19, 44, 46, 47, 48, 21, 49, 50, 20, 51, 22, 52, 53, 22, 54, 55 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 7, lbottom 43, right 14, rtop 18, rbottom 45, parity same, type planar }, planar { left 15, ltop 11, lbottom 44, right 19, rtop 20, rbottom 51, parity same, type planar }, planar { left 21, ltop 18, lbottom 54, right 22, rtop 20, rbottom 55, parity same, type planar } }, 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 { { -65426, 10, -4 }, { -56892, 10, -4 }, { -8584, 10, -4 }, { -19543, 10, -4 }, { 4405, 10, -4 }, { -32165, 10, -4 }, { 15631, 10, -4 }, { -43188, 10, -4 }, { 2335, 10, -4 }, { 8458, 10, -4 }, { 7577, 10, -4 }, { 2825, 10, -4 }, { 2872, 10, -3 }, { 39239, 10, -4 }, { 4446, 10, -4 }, { -55655, 10, -4 }, { 8304, 10, -4 }, { 39648, 10, -4 }, { 13788, 10, -4 }, { 28523, 10, -4 }, { 41255, 10, -4 }, { 36299, 10, -4 }, { -1226, 10, -3 }, { -641, 10, -3 }, { -21957, 10, -4 }, { -15863, 10, -4 }, { 7841, 10, -4 }, { 2361, 10, -4 }, { -29631, 10, -4 }, { -35876, 10, -4 }, { 12155, 10, -4 }, { 17174, 10, -4 }, { -39637, 10, -4 }, { -45843, 10, -4 }, { -8586, 10, -4 }, { 4497, 10, -4 }, { 19336, 10, -4 }, { 6682, 10, -4 }, { 279, 10, -3 }, { 18276, 10, -4 }, { 503, 10, -3 }, { -8094, 10, -4 }, { 29535, 10, -4 }, { -6026, 10, -4 }, { 48061, 10, -4 }, { 19183, 10, -4 }, { 3961, 10, -4 }, { 5906, 10, -4 }, { 48413, 10, -4 }, { 30932, 10, -4 }, { 10377, 10, -4 }, { 3176, 10, -3 }, { 30813, 10, -4 }, { 47079, 10, -4 }, { 37967, 10, -4 }, { -73608, 10, -4 } }, y { { 6405, 10, -4 }, { -3195, 10, -4 }, { 1565, 10, -3 }, { 18038, 10, -4 }, { 23214, 10, -4 }, { 10014, 10, -4 }, { 20243, 10, -4 }, { 11906, 10, -4 }, { -35152, 10, -4 }, { -27483, 10, -4 }, { -30415, 10, -4 }, { -31741, 10, -4 }, { 27349, 10, -4 }, { 22876, 10, -4 }, { -15983, 10, -4 }, { 4162, 10, -4 }, { -23644, 10, -4 }, { 9577, 10, -4 }, { -6614, 10, -4 }, { -9457, 10, -4 }, { 11367, 10, -4 }, { 2884, 10, -4 }, { 18602, 10, -4 }, { 4911, 10, -4 }, { 28725, 10, -4 }, { 15138, 10, -4 }, { 20643, 10, -4 }, { 33994, 10, -4 }, { -642, 10, -4 }, { 12999, 10, -4 }, { 23087, 10, -4 }, { 9414, 10, -4 }, { 8557, 10, -4 }, { 22519, 10, -4 }, { -34097, 10, -4 }, { -45846, 10, -4 }, { -28904, 10, -4 }, { -16736, 10, -4 }, { -36409, 10, -4 }, { -32639, 10, -4 }, { -4235, 10, -3 }, { -30742, 10, -4 }, { 37227, 10, -4 }, { -13072, 10, -4 }, { 29199, 10, -4 }, { -24651, 10, -4 }, { -27116, 10, -4 }, { -13027, 10, -4 }, { 4172, 10, -4 }, { 3493, 10, -4 }, { 3543, 10, -4 }, { -13651, 10, -4 }, { -16983, 10, -4 }, { 19834, 10, -4 }, { 4953, 10, -4 }, { 1414, 10, -4 } }, z { { 13325, 10, -4 }, { -5483, 10, -4 }, { -9903, 10, -4 }, { 509, 10, -4 }, { -6932, 10, -4 }, { -2823, 10, -4 }, { -16949, 10, -4 }, { 7556, 10, -4 }, { 1157, 10, -4 }, { -10627, 10, -4 }, { 14772, 10, -4 }, { -24208, 10, -4 }, { -14674, 10, -4 }, { -7648, 10, -4 }, { 17452, 10, -4 }, { 4203, 10, -4 }, { -35861, 10, -4 }, { -676, 10, -4 }, { 1967, 10, -3 }, { 19736, 10, -4 }, { 14135, 10, -4 }, { 2327, 10, -3 }, { -19808, 10, -4 }, { -10413, 10, -4 }, { 933, 10, -4 }, { 10424, 10, -4 }, { 3158, 10, -4 }, { -6877, 10, -4 }, { -3536, 10, -4 }, { -12709, 10, -4 }, { -26974, 10, -4 }, { -17593, 10, -4 }, { 17366, 10, -4 }, { 8182, 10, -4 }, { 895, 10, -4 }, { 45, 10, -4 }, { -10612, 10, -4 }, { -9427, 10, -4 }, { 22614, 10, -4 }, { 15382, 10, -4 }, { -25883, 10, -4 }, { -24081, 10, -4 }, { -19172, 10, -4 }, { 17635, 10, -4 }, { -6942, 10, -4 }, { -3653, 10, -3 }, { -45287, 10, -4 }, { -34699, 10, -4 }, { -4459, 10, -4 }, { -3108, 10, -4 }, { 21535, 10, -4 }, { 10151, 10, -4 }, { 27387, 10, -4 }, { 17703, 10, -4 }, { 33809, 10, -4 }, { 11233, 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 "0050934500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 88369, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25428, 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 { "10816530 23 17771351061058334748", "11112662 9 18336835272379034852", "11118852 30 18411413999408834457", "12156800 1 16810152446715859030", "12788726 201 17692247856079614886", "15003188 3 16253042669680939412", "20771845 140 18202847669254385387", "21197605 99 17677909013725994723", "21304303 282 14714864922115167708", "27425 322 17130685331798389625", "2803657 2 17463648248379388440", "445580 8 18338505417572308935", "6287921 2 18197777700468214787", "6438718 38 18195523925285908882" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44101, 10, -2 }, { 1005, 10, -2 }, { 443, 10, -2 }, { 292, 10, -2 }, { 1959, 10, -2 }, { 34, 10, -1 }, { -148, 10, -2 }, { -719, 10, -2 }, { 481, 10, -2 }, { -245, 10, -2 }, { -253, 10, -2 }, { -232, 10, -2 }, { 229, 10, -2 }, { -123, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 823131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 97, 119, 79, 56, 77, 88, 54, 78, 41, 23, 58, 143, 96, 10, 126, 53, 51, 69, 32, 125, 70, 110, 7, 44, 81, 131, 101, 104, 59, 148, 36, 3, 5, 82, 93, 102, 62, 139, 145, 29, 42, 22, 127, 106, 43, 4, 146, 9, 34, 147, 67, 64, 57, 48, 47, 105, 50, 21, 35, 14, 80, 1, 73, 39, 112, 124, 11, 109, 74, 30, 18, 92, 137, 130, 27, 115, 135, 46, 72, 103, 129, 108, 12, 33, 76, 114, 142, 153, 99, 37, 117, 157, 52, 75, 20, 121, 13, 15, 113, 98, 26, 111, 100, 38, 155, 144, 123, 128, 91, 31, 87, 154, 24, 134, 55, 45, 141, 149, 120, 68, 28, 150, 116, 133, 95, 132, 84, 61, 122, 158, 25, 156, 152, 63, 19, 60, 94, 86, 8, 118, 107, 66, 140, 89, 136, 6, 16, 138, 71, 49, 17, 40, 85, 151, 83, 65, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "11 0.14", "13 -0.29", "14 -0.29", "15 -0.29", "16 0.66", "18 0.28", "19 -0.29", "2 -0.57", "20 0.28", "21 -0.29", "22 -0.29", "43 0.15", "44 0.15", "45 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.5", "7 0.14", "8 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 16 anion", "5 9 10 11 12 15 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }