PC-Compounds ::= { { id { id cid 8029738 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 20, 22, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 18, 10, 14, 19, 38, 19, 20, 23, 26, 21, 18, 20, 37, 21, 22, 41, 11, 15, 16, 12, 27, 28, 13, 17, 14, 29, 30, 31, 32, 33, 34, 35, 36, 18, 19, 21, 23, 39, 40, 24, 25, 42, 26, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -17226, 10, -4 }, { -54649, 10, -4 }, { 47, 10, -2 }, { -15294, 10, -4 }, { 8294, 10, -4 }, { 58761, 10, -4 }, { 33354, 10, -4 }, { 6098, 10, -4 }, { 32684, 10, -4 }, { -53652, 10, -4 }, { -40112, 10, -4 }, { -28904, 10, -4 }, { -31425, 10, -4 }, { -45023, 10, -4 }, { -55667, 10, -4 }, { -65089, 10, -4 }, { -14938, 10, -4 }, { -7431, 10, -4 }, { -8982, 10, -4 }, { 12642, 10, -4 }, { 2755, 10, -3 }, { 46762, 10, -4 }, { 49878, 10, -4 }, { 45439, 10, -4 }, { 52121, 10, -4 }, { 60107, 10, -4 }, { -3845, 10, -3 }, { -4035, 10, -3 }, { -45631, 10, -4 }, { -47764, 10, -4 }, { -47501, 10, -4 }, { -64863, 10, -4 }, { -56297, 10, -4 }, { -64388, 10, -4 }, { -6504, 10, -3 }, { -74805, 10, -4 }, { 11825, 10, -4 }, { 8274, 10, -4 }, { 49017, 10, -4 }, { 52622, 10, -4 }, { 26354, 10, -4 }, { 38317, 10, -4 }, { 51225, 10, -4 }, { 66969, 10, -4 } }, y { { 19912, 10, -4 }, { 6675, 10, -4 }, { -18923, 10, -4 }, { -29463, 10, -4 }, { 31507, 10, -4 }, { -4087, 10, -4 }, { 23457, 10, -4 }, { 7817, 10, -4 }, { 11689, 10, -4 }, { -6079, 10, -4 }, { -1279, 10, -3 }, { -2955, 10, -4 }, { 10595, 10, -4 }, { 16653, 10, -4 }, { -4589, 10, -4 }, { -14656, 10, -4 }, { -571, 10, -3 }, { 5847, 10, -4 }, { -18834, 10, -4 }, { 20114, 10, -4 }, { 18661, 10, -4 }, { 8838, 10, -4 }, { -4435, 10, -4 }, { -1698, 10, -3 }, { -2529, 10, -3 }, { -16973, 10, -4 }, { -21354, 10, -4 }, { -16543, 10, -4 }, { 24735, 10, -4 }, { 20741, 10, -4 }, { 944, 10, -4 }, { 973, 10, -4 }, { -14363, 10, -4 }, { -1549, 10, -3 }, { -24742, 10, -4 }, { -10037, 10, -4 }, { -58, 10, -3 }, { -28059, 10, -4 }, { 8606, 10, -4 }, { 16837, 10, -4 }, { 8211, 10, -4 }, { -19969, 10, -4 }, { -36, 10, -1 }, { -18579, 10, -4 } }, z { { -485, 10, -4 }, { -5378, 10, -4 }, { -28, 10, -4 }, { -1126, 10, -4 }, { 732, 10, -4 }, { 5686, 10, -4 }, { 11167, 10, -4 }, { 42, 10, -3 }, { -9141, 10, -4 }, { 1335, 10, -4 }, { -2137, 10, -4 }, { -1316, 10, -4 }, { -1309, 10, -4 }, { -1533, 10, -4 }, { 16501, 10, -4 }, { -4253, 10, -4 }, { -718, 10, -4 }, { -224, 10, -4 }, { -661, 10, -4 }, { 906, 10, -4 }, { 1559, 10, -4 }, { -10634, 10, -4 }, { -4422, 10, -4 }, { -7018, 10, -4 }, { 2288, 10, -4 }, { 9789, 10, -4 }, { 4486, 10, -4 }, { -12453, 10, -4 }, { -8891, 10, -4 }, { 8247, 10, -4 }, { 21246, 10, -4 }, { 18644, 10, -4 }, { 21405, 10, -4 }, { -1516, 10, -3 }, { 9, 10, -4 }, { -2148, 10, -4 }, { 596, 10, -4 }, { -18, 10, -4 }, { -2134, 10, -3 }, { -5983, 10, -4 }, { -1629, 10, -3 }, { -14573, 10, -4 }, { 3395, 10, -4 }, { 17975, 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 "007A862A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 509497, 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 { 661, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 16771532135033797770", "12166972 35 17967821551994186572", "12788726 201 18059870428368949984", "13073987 5 18413390942764571216", "13402501 40 18412545379968285982", "13533116 47 18272932760590590520", "13551218 46 18411702084092261287", "13782708 43 18186521016461130859", "13862211 1 18411136944011402719", "14251764 18 18408887347869277332", "14347332 77 18411697677820007469", "14866123 147 17910400480941866008", "15183329 4 18412268341180894294", "15196674 1 18410293609765736548", "17349148 13 17846508040381647593", "17857418 61 18412544314552457494", "1813 80 17458060469841465252", "19591789 44 18410011009433513821", "1979834 28 17489310750787323798", "20028762 73 18130786776254962831", "20403669 9 18413392016901384550", "21267235 1 18410580577936832487", "21279426 13 18337952294583487709", "21682296 61 18411986823544972603", "21703447 108 17481976144345427802", "21781051 124 17896336851481857851", "21859007 373 18043224895681467964", "23522609 53 18122941760849153389", "23559900 14 18270961379350247776", "3004659 81 18260834778869127102", "335352 9 18411135818835570509", "3383291 50 18407759231290812522", "338550 245 18334577962275393422", "350125 39 18410576150258352825", "3680242 22 18337115545081894218", "4073 2 18121500417210849616", "46194498 28 17240484745376777220", "5104073 3 18130511937070594689", "59755656 215 18334573534454268047", "6138700 20 18337110055928936942", "6437827 68 18409449180493294342", "8509985 295 18411421704986267678", "9996256 80 18412828014649638871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49374, 10, -2 }, { 1594, 10, -2 }, { 308, 10, -2 }, { 92, 10, -2 }, { 271, 10, -2 }, { 27, 10, -2 }, { 18, 10, -2 }, { -728, 10, -2 }, { 107, 10, -2 }, { 186, 10, -2 }, { 16, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -23, 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 { 1052163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2768, 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, 18, 67, 42, 125, 94, 49, 126, 84, 160, 54, 37, 59, 149, 22, 102, 36, 116, 64, 136, 129, 28, 150, 51, 113, 101, 132, 63, 25, 147, 112, 81, 8, 38, 69, 80, 152, 9, 68, 133, 71, 19, 146, 109, 7, 32, 52, 153, 73, 114, 34, 55, 164, 30, 70, 72, 157, 74, 124, 145, 46, 26, 35, 79, 135, 65, 154, 89, 39, 144, 120, 98, 23, 104, 24, 115, 58, 139, 61, 128, 53, 86, 3, 40, 156, 48, 4, 43, 16, 111, 78, 97, 21, 57, 75, 62, 122, 50, 121, 5, 56, 106, 118, 148, 41, 105, 66, 141, 151, 76, 47, 96, 108, 44, 77, 93, 137, 31, 161, 165, 29, 15, 14, 17, 100, 103, 6, 82, 138, 45, 107, 60, 155, 110, 88, 99, 20, 127, 12, 143, 92, 85, 163, 130, 27, 90, 117, 134, 2, 87, 123, 159, 91, 11, 33, 119, 83, 13, 131, 158, 95, 162, 140, 142, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.56", "20 0.63", "21 0.63", "22 0.48", "23 -0.04", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.65", "37 0.37", "38 0.5", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.28", "7 -0.57", "8 -0.49", "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 { 78, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 3 4 19 anion", "5 1 12 13 17 18 rings", "5 6 23 24 25 26 rings", "6 2 10 11 12 13 14 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 8 } } }