PC-Compounds ::= { { id { id cid 47047920 }, 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 }, element { s, o, o, o, o, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31 }, aid2 { 22, 29, 16, 20, 24, 25, 30, 11, 13, 16, 20, 22, 44, 22, 23, 26, 30, 50, 11, 12, 32, 33, 34, 35, 13, 14, 15, 17, 36, 18, 37, 19, 18, 20, 38, 21, 39, 40, 41, 42, 43, 24, 29, 27, 26, 28, 45, 46, 28, 47, 48, 49, 31, 51, 52, 53 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 15188, 10, -4 }, { -76611, 10, -4 }, { -6823, 10, -4 }, { 56106, 10, -4 }, { 81718, 10, -4 }, { -67366, 10, -4 }, { -4415, 10, -4 }, { 18825, 10, -4 }, { 86172, 10, -4 }, { -5477, 10, -3 }, { -68751, 10, -4 }, { -4618, 10, -3 }, { -53716, 10, -4 }, { -32416, 10, -4 }, { -47573, 10, -4 }, { -77739, 10, -4 }, { -26163, 10, -4 }, { -33693, 10, -4 }, { -91441, 10, -4 }, { -1174, 10, -3 }, { -101861, 10, -4 }, { 9619, 10, -4 }, { 31245, 10, -4 }, { 43623, 10, -4 }, { 64753, 10, -4 }, { 79018, 10, -4 }, { 44204, 10, -4 }, { 57925, 10, -4 }, { 31292, 10, -4 }, { 86872, 10, -4 }, { 94699, 10, -4 }, { -54181, 10, -4 }, { -52018, 10, -4 }, { -75451, 10, -4 }, { -73267, 10, -4 }, { -27085, 10, -4 }, { -53074, 10, -4 }, { -28879, 10, -4 }, { -91642, 10, -4 }, { -93614, 10, -4 }, { -100123, 10, -4 }, { -111819, 10, -4 }, { -101987, 10, -4 }, { -9278, 10, -4 }, { 80313, 10, -4 }, { 83898, 10, -4 }, { 35868, 10, -4 }, { 62273, 10, -4 }, { 39671, 10, -4 }, { 90634, 10, -4 }, { 104243, 10, -4 }, { 9671, 10, -3 }, { 88909, 10, -4 } }, y { { -25202, 10, -4 }, { 18583, 10, -4 }, { 15149, 10, -4 }, { -4275, 10, -4 }, { -10655, 10, -4 }, { -2116, 10, -4 }, { -7511, 10, -4 }, { -455, 10, -4 }, { 7161, 10, -4 }, { -22077, 10, -4 }, { -16543, 10, -4 }, { -9962, 10, -4 }, { 1306, 10, -4 }, { -924, 10, -3 }, { 136, 10, -2 }, { 6565, 10, -4 }, { 308, 10, -3 }, { 14417, 10, -4 }, { 215, 10, -4 }, { 4181, 10, -4 }, { 10663, 10, -4 }, { -9386, 10, -4 }, { -646, 10, -3 }, { 1067, 10, -4 }, { 5736, 10, -4 }, { 2206, 10, -4 }, { 1438, 10, -3 }, { 17412, 10, -4 }, { -19829, 10, -4 }, { 243, 10, -4 }, { 7747, 10, -4 }, { -26056, 10, -4 }, { -29879, 10, -4 }, { -17857, 10, -4 }, { -21513, 10, -4 }, { -1821, 10, -3 }, { 22556, 10, -4 }, { 24047, 10, -4 }, { -7601, 10, -4 }, { -4282, 10, -4 }, { 15284, 10, -4 }, { 6115, 10, -4 }, { 18616, 10, -4 }, { -15933, 10, -4 }, { -8666, 10, -4 }, { 6489, 10, -4 }, { 21167, 10, -4 }, { 26928, 10, -4 }, { -26566, 10, -4 }, { 16259, 10, -4 }, { 11147, 10, -4 }, { 1188, 10, -4 }, { 16379, 10, -4 } }, z { { -1885, 10, -4 }, { -7178, 10, -4 }, { 6908, 10, -4 }, { 6148, 10, -4 }, { -16552, 10, -4 }, { -1634, 10, -4 }, { 1311, 10, -4 }, { 464, 10, -3 }, { -2253, 10, -4 }, { 4231, 10, -4 }, { 1269, 10, -4 }, { 2642, 10, -4 }, { -706, 10, -4 }, { 4166, 10, -4 }, { -26, 10, -2 }, { -4757, 10, -4 }, { 2273, 10, -4 }, { -1082, 10, -4 }, { -5078, 10, -4 }, { 3797, 10, -4 }, { -8211, 10, -4 }, { 1763, 10, -4 }, { 3937, 10, -4 }, { 6676, 10, -4 }, { 9262, 10, -4 }, { 9337, 10, -4 }, { 10094, 10, -4 }, { 11773, 10, -4 }, { 546, 10, -4 }, { -14198, 10, -4 }, { -24637, 10, -4 }, { 14409, 10, -4 }, { -2933, 10, -4 }, { 9836, 10, -4 }, { -7388, 10, -4 }, { 7127, 10, -4 }, { -5211, 10, -4 }, { -2623, 10, -4 }, { -12738, 10, -4 }, { 4661, 10, -4 }, { -17991, 10, -4 }, { -8412, 10, -4 }, { -679, 10, -4 }, { -1617, 10, -4 }, { 9834, 10, -4 }, { 18158, 10, -4 }, { 11263, 10, -4 }, { 14479, 10, -4 }, { -609, 10, -4 }, { -1514, 10, -4 }, { -20514, 10, -4 }, { -33153, 10, -4 }, { -28034, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CDE4F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620782, 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 { 55908, 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 { "10 15 18114176428476651875", "10835480 77 18411693254472840105", "11315181 36 16805325517881967947", "11409948 41 16630254598208238910", "11456790 92 11963677669398104919", "12089408 11 17167858677339949490", "12144603 126 17312821576001141204", "13150687 139 17989209248399968478", "13383665 225 18115040593261489316", "14117953 113 18411701002077241492", "14251764 46 16732982016044328857", "14428016 248 17240486913638909413", "150020 25 18272370884030625546", "15064986 266 18272094834536619817", "15183329 4 9655585131611917170", "15247644 1 14549019883475646668", "15461852 350 18334017228245872475", "15510794 2 17989208157493897935", "15773216 30 18271248197588613214", "1754911 235 18130783469292992733", "19611394 137 18117004483789074771", "20771845 171 17967538935864689850", "21095086 128 15482670182317212669", "21315759 40 14979959185526893026", "21792961 116 17704073971171974387", "21895431 317 15122963786288403268", "232437 2 18413385450176145539", "23559900 14 18340194285609753777", "24771293 8 18188210906030937717", "335352 9 18409158919331885445", "4017518 198 17131832080262633639", "4073 2 18040438780487528971", "4325135 7 18410571794728679697", "4625314 4 18201716297052883207", "9962374 69 8790589399918189841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59841, 10, -2 }, { 3494, 10, -2 }, { 197, 10, -2 }, { 121, 10, -2 }, { 457, 10, -2 }, { 68, 10, -2 }, { 59, 10, -2 }, { -965, 10, -2 }, { 1397, 10, -2 }, { -118, 10, -2 }, { -7, 10, -2 }, { 366, 10, -2 }, { -28, 10, -2 }, { 146, 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 { 128231, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 74, 52, 31, 91, 46, 17, 85, 95, 32, 37, 20, 96, 66, 23, 68, 40, 38, 41, 67, 47, 63, 30, 21, 87, 28, 98, 35, 19, 92, 94, 49, 97, 48, 44, 34, 58, 79, 26, 76, 36, 25, 84, 77, 50, 62, 86, 57, 65, 22, 80, 33, 93, 72, 82, 64, 88, 51, 78, 14, 71, 16, 83, 60, 69, 73, 61, 24, 55, 45, 54, 42, 59, 89, 13, 43, 70, 27, 39, 5, 81, 18, 75, 7, 90, 56, 8, 10, 12, 15, 9, 11, 6, 29, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 0.57", "17 0.09", "18 -0.15", "19 0.06", "2 -0.57", "20 0.54", "22 0.44", "23 0.23", "24 0.14", "25 -0.04", "26 0.48", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.57", "30 0.57", "31 0.06", "36 0.15", "37 0.15", "38 0.15", "4 -0.28", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.37", "6 -0.48", "7 -0.49", "8 -0.57", "9 -0.73" } }, { 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 { 96, 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 { "11", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 8 22 23 29 rings", "5 4 24 25 27 28 rings", "5 6 10 11 12 13 rings", "6 12 13 14 15 17 18 rings" } } }, count { heavy-atom 31, 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 6 } } }