PC-Compounds ::= { { id { id cid 66878710 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 6, 10, 21, 7, 9, 10, 8, 12, 28, 10, 14, 14, 8, 22, 23, 24, 25, 11, 26, 27, 31, 32, 33, 16, 29, 30, 14, 15, 34, 35, 17, 18, 36, 37, 38, 19, 39, 20, 40, 21, 41, 21, 42 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 19926, 10, -4 }, { -49129, 10, -4 }, { 28504, 10, -4 }, { 18816, 10, -4 }, { 6729, 10, -4 }, { 4564, 10, -4 }, { 27488, 10, -4 }, { 19844, 10, -4 }, { 41303, 10, -4 }, { 18393, 10, -4 }, { 5119, 10, -3 }, { 11268, 10, -4 }, { -14588, 10, -4 }, { -582, 10, -4 }, { -23754, 10, -4 }, { 10239, 10, -4 }, { -29454, 10, -4 }, { -26626, 10, -4 }, { -38028, 10, -4 }, { -35202, 10, -4 }, { -40902, 10, -4 }, { 22443, 10, -4 }, { 37491, 10, -4 }, { 25038, 10, -4 }, { 9829, 10, -4 }, { 45678, 10, -4 }, { 39984, 10, -4 }, { 14288, 10, -4 }, { 1146, 10, -4 }, { 16164, 10, -4 }, { 47506, 10, -4 }, { 53129, 10, -4 }, { 60716, 10, -4 }, { -13764, 10, -4 }, { -18995, 10, -4 }, { 20156, 10, -4 }, { 5071, 10, -4 }, { 4615, 10, -4 }, { -27295, 10, -4 }, { -22238, 10, -4 }, { -42467, 10, -4 }, { -37434, 10, -4 } }, y { { 28178, 10, -4 }, { -17218, 10, -4 }, { 3905, 10, -4 }, { -31994, 10, -4 }, { 11362, 10, -4 }, { 33059, 10, -4 }, { -9252, 10, -4 }, { -18928, 10, -4 }, { 6591, 10, -4 }, { 12939, 10, -4 }, { 13445, 10, -4 }, { -4126, 10, -3 }, { 24042, 10, -4 }, { 22925, 10, -4 }, { 13094, 10, -4 }, { -5493, 10, -3 }, { 13374, 10, -4 }, { 2575, 10, -4 }, { 3136, 10, -4 }, { -7662, 10, -4 }, { -7381, 10, -4 }, { -8104, 10, -4 }, { -13188, 10, -4 }, { -19852, 10, -4 }, { -14958, 10, -4 }, { -2921, 10, -4 }, { 12336, 10, -4 }, { -31059, 10, -4 }, { -37436, 10, -4 }, { -42432, 10, -4 }, { 23165, 10, -4 }, { 734, 10, -3 }, { 15051, 10, -4 }, { 24256, 10, -4 }, { 33715, 10, -4 }, { -59257, 10, -4 }, { -54324, 10, -4 }, { -61788, 10, -4 }, { 21515, 10, -4 }, { 2211, 10, -4 }, { 3349, 10, -4 }, { -15858, 10, -4 } }, z { { -8104, 10, -4 }, { -7189, 10, -4 }, { -614, 10, -4 }, { 347, 10, -3 }, { 5502, 10, -4 }, { -3605, 10, -4 }, { 6033, 10, -4 }, { -2908, 10, -4 }, { -7492, 10, -4 }, { -36, 10, -3 }, { 1788, 10, -4 }, { -4851, 10, -4 }, { 9037, 10, -4 }, { 336, 10, -3 }, { 4734, 10, -4 }, { 17, 10, -2 }, { -7994, 10, -4 }, { 13433, 10, -4 }, { -12023, 10, -4 }, { 9405, 10, -4 }, { -3323, 10, -4 }, { 15716, 10, -4 }, { 8248, 10, -4 }, { -12527, 10, -4 }, { -498, 10, -3 }, { -10795, 10, -4 }, { -16726, 10, -4 }, { 12558, 10, -4 }, { -6628, 10, -4 }, { -1459, 10, -3 }, { 5198, 10, -4 }, { 1067, 10, -3 }, { -3356, 10, -4 }, { 19984, 10, -4 }, { 6273, 10, -4 }, { 3395, 10, -4 }, { 11337, 10, -4 }, { -4717, 10, -4 }, { -14863, 10, -4 }, { 23368, 10, -4 }, { -21931, 10, -4 }, { 16171, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FC7CF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 308837, 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 { 30686, 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 { "1100329 8 18123467447834060828", "11069576 57 18268974415414271959", "12553582 1 18120666737908765794", "12839892 36 18266162956288030322", "13122387 1 18268149764666667599", "14251757 5 17977406137246748750", "14787075 74 17846216734842559992", "14844126 61 16532854089509413418", "14863182 85 18336560360460479428", "14916288 52 17618508683613919022", "15110567 62 18267302217722475415", "19930381 70 18337671919604084451", "20028762 73 18272368664297957574", "20775530 9 17910952448516270155", "21285901 2 17749938961012368109", "23559900 14 18050557448864186072", "238 59 18190172571859856683", "4280585 95 17758108203705735602", "46194498 28 17749670791876073373", "463206 1 18126841836235277391", "474229 33 18409729586803805184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40882, 10, -2 }, { 852, 10, -2 }, { 562, 10, -2 }, { 105, 10, -2 }, { 231, 10, -2 }, { 939, 10, -2 }, { 1, 10, -2 }, { -27, 10, -2 }, { -117, 10, -2 }, { -409, 10, -2 }, { -32, 10, -2 }, { 71, 10, -2 }, { -18, 10, -2 }, { -52, 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 { 823531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 103, 51, 11, 98, 26, 32, 102, 37, 28, 5, 75, 89, 16, 49, 55, 38, 84, 93, 20, 96, 68, 78, 29, 87, 56, 13, 77, 8, 39, 19, 23, 44, 70, 7, 91, 33, 80, 61, 60, 10, 69, 76, 48, 79, 74, 101, 71, 54, 65, 99, 66, 90, 100, 88, 34, 43, 85, 73, 25, 22, 67, 4, 27, 52, 40, 62, 81, 12, 95, 30, 42, 18, 9, 94, 64, 59, 46, 24, 47, 53, 57, 45, 92, 31, 15, 83, 6, 2, 86, 58, 72, 97, 21, 35, 41, 3, 63, 50, 36, 82, 17, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.46", "12 0.27", "13 0.32", "14 0.34", "15 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.19", "28 0.36", "3 -0.82", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.51", "7 0.37", "8 0.27", "9 0.37" } }, { 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 { 8, 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 4 cation", "1 4 donor", "3 3 5 10 cation", "3 5 6 14 cation", "5 1 5 6 10 14 rings", "6 15 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }