PC-Compounds ::= { { id { id cid 6437384 }, 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, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 15, 15, 21, 13, 24, 14, 25, 16, 41, 17, 42, 18, 43, 20, 44, 22, 51, 26, 12, 19, 27, 13, 28, 29, 14, 30, 17, 31, 16, 32, 18, 33, 19, 34, 20, 35, 23, 21, 36, 22, 37, 38, 39, 26, 40, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 19, bottom 12, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 16, bottom 2, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 19, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 20, bottom 16, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 18, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 22, below 37, parity clockwise, type tetrahedral }, planar { left 19, ltop 11, lbottom 17, right 23, rtop 26, rbottom 40, 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 }, conformers { { x { { 1731, 10, -4 }, { -15792, 10, -4 }, { 26638, 10, -4 }, { 44177, 10, -4 }, { -17053, 10, -4 }, { 27398, 10, -4 }, { -41804, 10, -4 }, { -52091, 10, -4 }, { -23356, 10, -4 }, { -7155, 10, -4 }, { 9656, 10, -4 }, { 22217, 10, -4 }, { 32252, 10, -4 }, { 35681, 10, -4 }, { -12164, 10, -4 }, { -20015, 10, -4 }, { 23176, 10, -4 }, { -35069, 10, -4 }, { 13379, 10, -4 }, { -38403, 10, -4 }, { -29572, 10, -4 }, { -31899, 10, -4 }, { 8454, 10, -4 }, { 23799, 10, -4 }, { 55938, 10, -4 }, { -123, 10, -4 }, { 4239, 10, -4 }, { 19247, 10, -4 }, { 27229, 10, -4 }, { 41267, 10, -4 }, { 41142, 10, -4 }, { -14473, 10, -4 }, { -16729, 10, -4 }, { 18314, 10, -4 }, { -38997, 10, -4 }, { -37093, 10, -4 }, { -31556, 10, -4 }, { -29524, 10, -4 }, { -4223, 10, -3 }, { 11108, 10, -4 }, { -19873, 10, -4 }, { 33761, 10, -4 }, { -38394, 10, -4 }, { -53327, 10, -4 }, { 23184, 10, -4 }, { 31704, 10, -4 }, { 14062, 10, -4 }, { 63318, 10, -4 }, { 60255, 10, -4 }, { 54113, 10, -4 }, { -14202, 10, -4 } }, y { { -8668, 10, -4 }, { 4421, 10, -4 }, { -19871, 10, -4 }, { -42, 10, -3 }, { -27787, 10, -4 }, { 22105, 10, -4 }, { -27337, 10, -4 }, { -395, 10, -4 }, { 30383, 10, -4 }, { 27013, 10, -4 }, { -266, 10, -4 }, { -7742, 10, -4 }, { -10339, 10, -4 }, { 2627, 10, -4 }, { -5668, 10, -4 }, { -18518, 10, -4 }, { 9854, 10, -4 }, { -15871, 10, -4 }, { 12129, 10, -4 }, { -3943, 10, -4 }, { 8074, 10, -4 }, { 19719, 10, -4 }, { 24127, 10, -4 }, { -32159, 10, -4 }, { -7132, 10, -4 }, { 25665, 10, -4 }, { 186, 10, -3 }, { -16919, 10, -4 }, { -1534, 10, -4 }, { -14673, 10, -4 }, { 9455, 10, -4 }, { -2219, 10, -4 }, { -2316, 10, -3 }, { 4018, 10, -4 }, { -1437, 10, -3 }, { -6758, 10, -4 }, { 11634, 10, -4 }, { 16965, 10, -4 }, { 23285, 10, -4 }, { 33095, 10, -4 }, { -23843, 10, -4 }, { 19881, 10, -4 }, { -2904, 10, -3 }, { 2254, 10, -4 }, { -39894, 10, -4 }, { -35082, 10, -4 }, { -31914, 10, -4 }, { -622, 10, -3 }, { -2635, 10, -4 }, { -17823, 10, -4 }, { 27208, 10, -4 } }, z { { -2578, 10, -4 }, { 5547, 10, -4 }, { 461, 10, -3 }, { 14107, 10, -4 }, { -11658, 10, -4 }, { 14238, 10, -4 }, { 4317, 10, -4 }, { 6285, 10, -4 }, { 10482, 10, -4 }, { -2691, 10, -3 }, { -1094, 10, -3 }, { -15714, 10, -4 }, { -4417, 10, -4 }, { 3044, 10, -4 }, { -385, 10, -3 }, { -1216, 10, -4 }, { 8245, 10, -4 }, { -9, 10, -2 }, { -3125, 10, -4 }, { 8063, 10, -4 }, { 4619, 10, -4 }, { 14194, 10, -4 }, { -6618, 10, -4 }, { -1921, 10, -4 }, { 9876, 10, -4 }, { -1778, 10, -3 }, { -20215, 10, -4 }, { -20876, 10, -4 }, { -23273, 10, -4 }, { -8904, 10, -4 }, { -3622, 10, -4 }, { -1402, 10, -3 }, { 8159, 10, -4 }, { 16153, 10, -4 }, { -11024, 10, -4 }, { 18584, 10, -4 }, { -5582, 10, -4 }, { 24523, 10, -4 }, { 13783, 10, -4 }, { -113, 10, -3 }, { -20087, 10, -4 }, { 2125, 10, -3 }, { 13263, 10, -4 }, { -2989, 10, -4 }, { 5798, 10, -4 }, { -8909, 10, -4 }, { -6879, 10, -4 }, { 17906, 10, -4 }, { 874, 10, -4 }, { 8468, 10, -4 }, { 11293, 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 "00623A0800000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782824, 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 { 86356, 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 { "11370993 70 18059290959522330553", "12166972 35 18191295186570353463", "12251169 10 18272086106456127306", "12553582 1 18187372029670693710", "12633257 1 18272083894632541768", "12892183 10 18273211989225376930", "13009979 54 18337122266278346985", "13140716 1 18196371639559979771", "13692114 37 17322934661196141285", "13965767 371 17833849178607278049", "14178342 30 18411983559275012034", "14223421 5 18272370896899651232", "14790565 3 18340210799653784192", "17492 89 18339369676878548979", "1813 80 17458914743094267750", "20691752 17 17969236572061639176", "20715895 44 18339645539081771721", "20739085 24 18188490297837382676", "21033648 29 16988552464587555042", "21756936 100 16627413683421607264", "2255824 54 17971768914712295870", "23419403 2 17981572121900308373", "23559900 14 17773898448562191463", "4409770 3 17467069652806159221", "5104073 3 18269843175892574339", "6992083 37 18335713714900724229", "7097593 13 18411986823318307747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47726, 10, -2 }, { 876, 10, -2 }, { 353, 10, -2 }, { 158, 10, -2 }, { 45, 10, -2 }, { 4, 10, -2 }, { -62, 10, -2 }, { -326, 10, -2 }, { 454, 10, -2 }, { -13, 10, -1 }, { -79, 10, -2 }, { 3, 10, -1 }, { 118, 10, -2 }, { -22, 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 { 979741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 36, 71, 49, 33, 46, 7, 74, 32, 80, 73, 15, 54, 56, 29, 60, 63, 20, 68, 82, 21, 79, 66, 52, 43, 45, 78, 64, 51, 72, 34, 17, 65, 41, 75, 62, 6, 81, 76, 18, 59, 57, 19, 5, 25, 39, 67, 70, 37, 55, 69, 58, 11, 31, 4, 50, 47, 44, 24, 22, 10, 9, 3, 27, 1, 77, 28, 40, 16, 23, 26, 61, 30, 2, 53, 42, 48, 35, 13, 12, 8, 14, 38 } } } } }, 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 -0.56", "10 -0.56", "11 0.42", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.42", "18 0.28", "19 -0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 -0.09", "24 0.28", "25 0.28", "26 0.49", "3 -0.56", "4 -0.56", "40 0.15", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "5 -0.68", "51 0.4", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 72, 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 { "17", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 11 12 13 14 17 19 rings", "6 2 15 16 18 20 21 rings" } } }, count { heavy-atom 26, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }