PC-Compounds ::= { { id { id cid 2724632 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24, 26, 26, 26 }, aid2 { 24, 26, 12, 23, 23, 25, 44, 25, 21, 23, 41, 8, 9, 12, 27, 10, 13, 11, 14, 11, 15, 16, 28, 29, 17, 30, 18, 31, 19, 32, 20, 33, 19, 34, 20, 35, 36, 37, 22, 25, 38, 24, 39, 40, 42, 43, 45, 46, 47 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, 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 } }, stereo { tetrahedral { center 21, above 6, top 22, bottom 25, below 38, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -52624, 10, -4 }, { 1676, 10, -4 }, { -14399, 10, -4 }, { -28762, 10, -4 }, { -49571, 10, -4 }, { -19412, 10, -4 }, { 24752, 10, -4 }, { 2429, 10, -3 }, { 28941, 10, -4 }, { 27924, 10, -4 }, { 30777, 10, -4 }, { 11348, 10, -4 }, { 21089, 10, -4 }, { 31077, 10, -4 }, { 28283, 10, -4 }, { 34696, 10, -4 }, { 21451, 10, -4 }, { 35022, 10, -4 }, { 25005, 10, -4 }, { 36806, 10, -4 }, { -33478, 10, -4 }, { -42025, 10, -4 }, { -11084, 10, -4 }, { -42362, 10, -4 }, { -38245, 10, -4 }, { -51173, 10, -4 }, { 32661, 10, -4 }, { 1212, 10, -3 }, { 8261, 10, -4 }, { 18383, 10, -4 }, { 29754, 10, -4 }, { 31028, 10, -4 }, { 36135, 10, -4 }, { 18972, 10, -4 }, { 36752, 10, -4 }, { 25221, 10, -4 }, { 39886, 10, -4 }, { -34693, 10, -4 }, { -52278, 10, -4 }, { -38267, 10, -4 }, { -15411, 10, -4 }, { -46558, 10, -4 }, { -32248, 10, -4 }, { -32161, 10, -4 }, { -55218, 10, -4 }, { -56862, 10, -4 }, { -40716, 10, -4 } }, y { { 24757, 10, -4 }, { -4786, 10, -4 }, { -10199, 10, -4 }, { -21932, 10, -4 }, { -24416, 10, -4 }, { -8622, 10, -4 }, { -152, 10, -4 }, { 13115, 10, -4 }, { -972, 10, -3 }, { 11297, 10, -4 }, { -2714, 10, -4 }, { -3867, 10, -4 }, { 25648, 10, -4 }, { -23385, 10, -4 }, { 22063, 10, -4 }, { -9405, 10, -4 }, { 36494, 10, -4 }, { -30123, 10, -4 }, { 34717, 10, -4 }, { -23203, 10, -4 }, { -11834, 10, -4 }, { 688, 10, -4 }, { -808, 10, -3 }, { 10251, 10, -4 }, { -19812, 10, -4 }, { 33222, 10, -4 }, { 287, 10, -4 }, { -13535, 10, -4 }, { 3718, 10, -4 }, { 27073, 10, -4 }, { -28759, 10, -4 }, { 20855, 10, -4 }, { -4198, 10, -4 }, { 46438, 10, -4 }, { -40847, 10, -4 }, { 43311, 10, -4 }, { -28663, 10, -4 }, { -18513, 10, -4 }, { -2512, 10, -4 }, { 5952, 10, -4 }, { -653, 10, -3 }, { 5268, 10, -4 }, { 13664, 10, -4 }, { -27307, 10, -4 }, { 26993, 10, -4 }, { 4255, 10, -3 }, { 35613, 10, -4 } }, z { { -1035, 10, -4 }, { 1107, 10, -3 }, { 26557, 10, -4 }, { -16773, 10, -4 }, { -8281, 10, -4 }, { 3961, 10, -4 }, { 15161, 10, -4 }, { 7713, 10, -4 }, { 409, 10, -3 }, { -5822, 10, -4 }, { -8045, 10, -4 }, { 21378, 10, -4 }, { 12675, 10, -4 }, { 4896, 10, -4 }, { -14535, 10, -4 }, { -19526, 10, -4 }, { 3892, 10, -4 }, { -6677, 10, -4 }, { -9582, 10, -4 }, { -18771, 10, -4 }, { 4715, 10, -4 }, { 7106, 10, -4 }, { 14938, 10, -4 }, { -4838, 10, -4 }, { -7332, 10, -4 }, { -16936, 10, -4 }, { 22742, 10, -4 }, { 26501, 10, -4 }, { 28671, 10, -4 }, { 23079, 10, -4 }, { 14221, 10, -4 }, { -24961, 10, -4 }, { -28934, 10, -4 }, { 7508, 10, -4 }, { -634, 10, -3 }, { -16233, 10, -4 }, { -27651, 10, -4 }, { 13343, 10, -4 }, { 9398, 10, -4 }, { 1598, 10, -3 }, { -5139, 10, -4 }, { -13631, 10, -4 }, { -7262, 10, -4 }, { -24242, 10, -4 }, { -24958, 10, -4 }, { -16584, 10, -4 }, { -19043, 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 "0029931800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675716, 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 { 45893, 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 { "10764073 3 17976218471542284592", "10930396 42 18265880519982671384", "11513181 2 18409732902059453605", "11720765 8 18266742381535791804", "13617811 41 17981308295751202471", "14537116 161 18191024491993899517", "14950920 106 8357993177357630487", "15210252 30 17459206117949828308", "15238133 3 17531810130395426400", "15475509 35 12128221650348387286", "16708801 149 14058657390756439967", "17921350 177 18339354154612832805", "20775530 9 16195967197018524046", "21304303 282 16908036611560878920", "21864079 5 18040711481188496593", "23559900 14 18131067104416791459", "238 59 18124892393487104378", "26353 1 18195552319346325566", "312425 83 18411142463012632365", "340366 18 18271242712423875359", "46194498 28 18340496663221401519", "5281201 14 18412267250565344547", "633830 44 18040151812531924267", "7399639 24 17834963344557524771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51046, 10, -2 }, { 1107, 10, -2 }, { 446, 10, -2 }, { 208, 10, -2 }, { 1616, 10, -2 }, { 287, 10, -2 }, { -31, 10, -2 }, { 45, 10, -2 }, { 493, 10, -2 }, { -33, 10, -2 }, { 164, 10, -2 }, { -6, 10, -1 }, { -38, 10, -2 }, { 129, 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 { 1077003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 145, 93, 138, 88, 65, 102, 32, 80, 86, 52, 149, 56, 27, 101, 114, 189, 83, 191, 54, 66, 157, 106, 17, 125, 115, 176, 170, 82, 49, 41, 25, 185, 20, 162, 178, 23, 95, 2, 40, 26, 174, 177, 109, 187, 144, 91, 153, 63, 5, 182, 159, 58, 121, 97, 116, 127, 61, 128, 123, 57, 92, 129, 130, 74, 60, 9, 6, 98, 111, 103, 105, 146, 15, 44, 180, 179, 192, 64, 10, 108, 51, 100, 156, 53, 3, 48, 67, 76, 118, 89, 122, 135, 36, 131, 39, 172, 186, 119, 24, 77, 28, 12, 188, 33, 154, 37, 96, 21, 160, 140, 38, 71, 152, 7, 73, 8, 14, 113, 50, 31, 141, 99, 137, 68, 70, 112, 183, 175, 110, 30, 19, 126, 147, 132, 81, 143, 151, 34, 94, 75, 45, 42, 29, 124, 164, 136, 22, 134, 55, 161, 78, 69, 104, 35, 13, 163, 181, 62, 43, 79, 59, 139, 72, 167, 150, 18, 190, 193, 85, 155, 166, 11, 133, 120, 4, 87, 84, 158, 16, 184, 90, 47, 168, 142, 171, 169, 46, 117, 107, 173, 165, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.46", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.36", "23 0.78", "24 0.23", "25 0.66", "26 0.23", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "41 0.37", "44 0.5", "5 -0.57", "6 -0.73", "7 0.29", "8 -0.14", "9 -0.14" } }, { 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 { 92, 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 { "9", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 25 anion", "5 7 8 9 10 11 rings", "6 8 10 13 15 17 19 rings", "6 9 11 14 16 18 20 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }