PC-Compounds ::= { { id { id cid 56924661 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 10, 16, 11, 35, 15, 21, 16, 21, 7, 8, 9, 11, 23, 24, 12, 25, 13, 26, 12, 13, 27, 28, 29, 30, 15, 16, 17, 18, 19, 31, 20, 32, 20, 33, 34, 22, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { -292, 10, -4 }, { 55504, 10, -4 }, { -28523, 10, -4 }, { -3158, 10, -4 }, { -28933, 10, -4 }, { 4068, 10, -3 }, { 55268, 10, -4 }, { 35509, 10, -4 }, { 32202, 10, -4 }, { 13384, 10, -4 }, { 58913, 10, -4 }, { 21862, 10, -4 }, { 18554, 10, -4 }, { -21907, 10, -4 }, { -31802, 10, -4 }, { -7798, 10, -4 }, { -2547, 10, -3 }, { -45262, 10, -4 }, { -38931, 10, -4 }, { -48827, 10, -4 }, { -27293, 10, -4 }, { -23681, 10, -4 }, { 60823, 10, -4 }, { 58605, 10, -4 }, { 41996, 10, -4 }, { 36104, 10, -4 }, { 69673, 10, -4 }, { 53527, 10, -4 }, { 17889, 10, -4 }, { 11995, 10, -4 }, { -18008, 10, -4 }, { -53028, 10, -4 }, { -41709, 10, -4 }, { -59307, 10, -4 }, { 57999, 10, -4 }, { -31589, 10, -4 }, { -22641, 10, -4 }, { -14145, 10, -4 } }, y { { -11744, 10, -4 }, { 7124, 10, -4 }, { 1488, 10, -3 }, { 485, 10, -3 }, { 19963, 10, -4 }, { -3123, 10, -4 }, { -32, 10, -4 }, { -12781, 10, -4 }, { 3659, 10, -4 }, { -8875, 10, -4 }, { 11128, 10, -4 }, { -15657, 10, -4 }, { 784, 10, -4 }, { -7516, 10, -4 }, { 2009, 10, -4 }, { -3973, 10, -4 }, { -20631, 10, -4 }, { -1583, 10, -4 }, { -24223, 10, -4 }, { -14699, 10, -4 }, { 2328, 10, -3 }, { 37159, 10, -4 }, { -9132, 10, -4 }, { 276, 10, -3 }, { -18146, 10, -4 }, { 11223, 10, -4 }, { 13099, 10, -4 }, { 20372, 10, -4 }, { -23191, 10, -4 }, { 6103, 10, -4 }, { -28324, 10, -4 }, { 5781, 10, -4 }, { -34443, 10, -4 }, { -17497, 10, -4 }, { 14422, 10, -4 }, { 41186, 10, -4 }, { 43591, 10, -4 }, { 3697, 10, -3 } }, z { { 5401, 10, -4 }, { -18162, 10, -4 }, { -82, 10, -2 }, { -10723, 10, -4 }, { 14646, 10, -4 }, { 504, 10, -3 }, { 4888, 10, -4 }, { -3593, 10, -4 }, { 13799, 10, -4 }, { 5288, 10, -4 }, { -495, 10, -3 }, { -347, 10, -3 }, { 13922, 10, -4 }, { -2715, 10, -4 }, { -5146, 10, -4 }, { -3383, 10, -4 }, { 419, 10, -4 }, { -4443, 10, -4 }, { 1124, 10, -4 }, { -1307, 10, -4 }, { 298, 10, -3 }, { -1414, 10, -4 }, { 2268, 10, -4 }, { 14958, 10, -4 }, { -10467, 10, -4 }, { 20557, 10, -4 }, { -4582, 10, -4 }, { -2615, 10, -4 }, { -10216, 10, -4 }, { 20759, 10, -4 }, { 2223, 10, -4 }, { -6328, 10, -4 }, { 3532, 10, -4 }, { -766, 10, -4 }, { -24083, 10, -4 }, { -779, 10, -3 }, { 7369, 10, -4 }, { -6748, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036499F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699148, 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 { 30447, 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 { "10366900 7 18201145629170052619", "10498660 4 18263635186849460172", "10595046 47 18334010606033906634", "10615611 76 17749973088791113284", "10670039 82 18409455774106929132", "11405975 8 18265331703759259946", "12107183 9 17686045103329473434", "12173636 292 18267293249561379047", "12236239 1 17168135754418140602", "12390115 104 18130234735813521353", "12596602 18 17240481437634643850", "12788726 201 18334566941626695579", "12916748 109 18412543236890180162", "14251764 75 17837778820286101897", "14341114 176 18410856555387280250", "15961568 22 18192139611269208008", "17844677 252 18410297995533922646", "19784866 140 16845584110442621586", "200 152 14562801149512590315", "20510252 161 18341323410678170411", "20645477 70 16916789535735095390", "21033648 29 17346020221637354410", "21033650 10 18193020174243130796", "21796203 349 17612908149956946643", "21857420 4 15616045594564352798", "221357 26 17988918976865524384", "2297311 6 18341898532199773167", "23402539 116 18187354471781395502", "23557571 272 18343304772863599399", "23559900 14 18339350976653596105", "283562 15 18409724033521978195", "34797466 226 18129391539275268972", "350125 39 18413108381108062353", "4214541 1 18340200804367730426", "46194498 28 17774727571257362716", "474 4 16878230865623671140", "497634 4 18186236225442386854", "5104073 3 18270955739963055018", "5281201 14 17989207027874832956", "7808743 9 18337389314507617080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 1242, 10, -2 }, { 276, 10, -2 }, { 114, 10, -2 }, { 1254, 10, -2 }, { 229, 10, -2 }, { 4, 10, -2 }, { 18, 10, -2 }, { -197, 10, -2 }, { -407, 10, -2 }, { 7, 10, -2 }, { 99, 10, -2 }, { 31, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 901737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2316, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 61, 14, 62, 55, 73, 46, 66, 36, 16, 67, 32, 5, 60, 50, 71, 80, 68, 48, 34, 64, 59, 72, 52, 81, 44, 7, 75, 18, 31, 78, 28, 23, 9, 82, 22, 65, 43, 77, 84, 19, 38, 69, 83, 42, 35, 40, 58, 39, 76, 51, 33, 25, 87, 29, 47, 45, 49, 24, 27, 21, 86, 8, 53, 57, 15, 30, 2, 56, 85, 79, 4, 11, 70, 17, 41, 13, 3, 74, 37, 20, 26, 54, 6, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.23", "10 0.08", "11 0.28", "12 -0.15", "13 -0.15", "14 0.09", "15 0.08", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.66", "22 0.06", "25 0.15", "26 0.15", "29 0.15", "3 -0.23", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "4 -0.57", "5 -0.57", "6 -0.14", "7 0.14", "8 -0.15", "9 -0.15" } }, { 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 { "6", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "6 14 15 17 18 19 20 rings", "6 6 8 9 10 12 13 rings" } } }, count { heavy-atom 22, 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 } } }