PC-Compound ::= { id { id cid 11717091 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 22, 3, 18, 41, 20, 21, 25, 6, 10, 11, 27, 8, 9, 12, 14, 15, 14, 28, 15, 29, 30, 31, 32, 33, 34, 35, 17, 16, 17, 19, 36, 37, 18, 20, 38, 21, 22, 39, 40, 23, 42, 24, 43, 26, 44, 26, 45, 46 }, order { double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 7536, 10, -4 }, { -43188, 10, -4 }, { -41208, 10, -4 }, { -22442, 10, -4 }, { 61323, 10, -4 }, { 47616, 10, -4 }, { 21977, 10, -4 }, { 38646, 10, -4 }, { 43765, 10, -4 }, { 69525, 10, -4 }, { 61151, 10, -4 }, { 8678, 10, -4 }, { -14312, 10, -4 }, { 25828, 10, -4 }, { 30945, 10, -4 }, { -25537, 10, -4 }, { -1799, 10, -4 }, { -34057, 10, -4 }, { -15914, 10, -4 }, { -30395, 10, -4 }, { -34493, 10, -4 }, { -4777, 10, -4 }, { -46479, 10, -4 }, { -46075, 10, -4 }, { -22444, 10, -4 }, { -33868, 10, -4 }, { 66783, 10, -4 }, { 41432, 10, -4 }, { 50626, 10, -4 }, { 69932, 10, -4 }, { 79807, 10, -4 }, { 65264, 10, -4 }, { 56557, 10, -4 }, { 71348, 10, -4 }, { 55532, 10, -4 }, { 18952, 10, -4 }, { 28098, 10, -4 }, { -3, 10, -2 }, { -25518, 10, -4 }, { -26555, 10, -4 }, { -50974, 10, -4 }, { -5496, 10, -4 }, { -5604, 10, -3 }, { -55256, 10, -4 }, { -12673, 10, -4 }, { -33314, 10, -4 } }, y { { 12351, 10, -4 }, { 9009, 10, -4 }, { 21906, 10, -4 }, { -14821, 10, -4 }, { -5464, 10, -4 }, { -157, 10, -3 }, { 5724, 10, -4 }, { -11327, 10, -4 }, { 11836, 10, -4 }, { -11932, 10, -4 }, { -14755, 10, -4 }, { 9509, 10, -4 }, { 13745, 10, -4 }, { -768, 10, -3 }, { 15481, 10, -4 }, { 14463, 10, -4 }, { 10041, 10, -4 }, { 4071, 10, -4 }, { 16753, 10, -4 }, { 25183, 10, -4 }, { -9583, 10, -4 }, { 15913, 10, -4 }, { -16407, 10, -4 }, { -29534, 10, -4 }, { -27602, 10, -4 }, { -35313, 10, -4 }, { 358, 10, -3 }, { -21826, 10, -4 }, { 19566, 10, -4 }, { -5356, 10, -4 }, { -13791, 10, -4 }, { -21505, 10, -4 }, { -2444, 10, -3 }, { -16642, 10, -4 }, { -10208, 10, -4 }, { -15406, 10, -4 }, { 25975, 10, -4 }, { 7643, 10, -4 }, { 19678, 10, -4 }, { 35261, 10, -4 }, { 4205, 10, -4 }, { 18153, 10, -4 }, { -11916, 10, -4 }, { -35245, 10, -4 }, { -31634, 10, -4 }, { -45525, 10, -4 } }, z { { -21579, 10, -4 }, { 16316, 10, -4 }, { 19532, 10, -4 }, { -295, 10, -4 }, { 8467, 10, -4 }, { 407, 10, -3 }, { -4162, 10, -4 }, { -28, 10, -3 }, { 4306, 10, -4 }, { -2855, 10, -4 }, { 20754, 10, -4 }, { -8425, 10, -4 }, { -4198, 10, -4 }, { -4397, 10, -4 }, { 189, 10, -4 }, { 4725, 10, -4 }, { 602, 10, -4 }, { 7468, 10, -4 }, { -17679, 10, -4 }, { 12406, 10, -4 }, { 2808, 10, -4 }, { -25879, 10, -4 }, { 1748, 10, -4 }, { -2819, 10, -4 }, { -47, 10, -2 }, { -6125, 10, -4 }, { 11485, 10, -4 }, { -545, 10, -4 }, { 7664, 10, -4 }, { -1161, 10, -3 }, { 434, 10, -4 }, { -6047, 10, -4 }, { 18503, 10, -4 }, { 24281, 10, -4 }, { 28989, 10, -4 }, { -776, 10, -3 }, { 429, 10, -4 }, { 11094, 10, -4 }, { -21804, 10, -4 }, { 13149, 10, -4 }, { 20657, 10, -4 }, { -36471, 10, -4 }, { 422, 10, -3 }, { -3824, 10, -4 }, { -7151, 10, -4 }, { -9713, 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 "00B2C9E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747108, 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 { 45672, 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 { "10319926 262 17988934353222866876", "10622 236 18119238712950015431", "11036077 4 18341328907735084491", "11135609 201 17129000962480383672", "11370993 144 18130228138601043934", "11552529 35 18343015622774984422", "11578080 2 18045768238576838765", "11582403 64 17128448702426566597", "11991303 11 16228550158691317951", "12403259 118 17418093217323192592", "12422481 6 18339364063514353746", "12523318 42 18202562890973051259", "12553582 1 17241059759318247748", "12596602 18 18131068238947437392", "12633257 1 18412832365161333344", "13004483 165 18128532872249602199", "13009979 54 18263374753312840119", "13103583 49 18341055129535401792", "13583140 156 17203885258335052210", "13782708 43 17386279876009563170", "14114206 34 15574984044651136244", "14178342 30 18342184353392996965", "14844126 61 18343022229126269891", "14856354 85 18271814506015542396", "14950920 106 18272082799505850984", "15188451 53 18341888627836266599", "15250474 111 18410574007038231586", "15348495 7 18060413613072155928", "15352257 5 18269561555583853038", "15537594 2 17967820392912140058", "15842332 3 18045811089111707221", "16114785 44 18051960429596386325", "17780758 139 18342453742363463048", "17857418 61 18259979379939123898", "17913733 40 15841558466021201270", "17980427 26 17116907025590439213", "1813 80 17603879900359780956", "18927931 339 16733272240001413640", "19141452 34 18335423439493754693", "19438510 23 15983433845931990633", "20028762 73 18411132572189265890", "20642791 239 11599434712902091531", "21033648 29 17983032058799650721", "21315759 148 17988925566168477306", "21756936 100 17559951199102479160", "23522609 53 18117306729992837644", "23559900 14 18198896097310252353", "25147074 1 18261406588939478364", "3633792 109 18267856191336608397", "397830 11 18058717109801658200", "4098825 35 10737274732469326752", "463206 1 17836647801020763823", "484985 159 18261660515969695711", "5104073 3 18271513265878819736", "513202 73 17386561354321209646", "559249 180 18333166163981680979", "5924683 9 18342738537639939819", "7064713 232 18341620290974460875", "7970288 3 16805619074111105056", "9981440 41 16414924024288542337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51514, 10, -2 }, { 1405, 10, -2 }, { 329, 10, -2 }, { 172, 10, -2 }, { 2026, 10, -2 }, { 198, 10, -2 }, { 32, 10, -2 }, { 812, 10, -2 }, { -621, 10, -2 }, { -493, 10, -2 }, { 23, 10, -2 }, { -39, 10, -2 }, { -107, 10, -2 }, { -217, 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 { 1143079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2749, 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 { 1, 16, 24, 19, 9, 27, 10, 28, 3, 8, 15, 23, 4, 7, 21, 13, 26, 2, 6, 25, 14, 22, 17, 20, 18, 5, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.62", "12 0.31", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.2", "19 -0.15", "2 0.3", "20 0.14", "21 0.36", "22 0.16", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "28 0.15", "29 0.15", "3 -0.71", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.27", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.14", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 5 10 11 hydrophobe", "5 2 3 16 18 20 rings", "6 1 12 13 17 19 22 rings", "6 4 21 23 24 25 26 rings", "6 6 7 8 9 14 15 rings" } } }, count { heavy-atom 26, 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 4 } }