PC-Compounds ::= { { id { id cid 103379 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 10, 11, 32, 10, 5, 6, 17, 18, 19, 20, 8, 21, 8, 13, 22, 23, 24, 10, 11, 12, 14, 15, 25, 26, 27, 28, 16, 29, 16, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 4, lbottom 21, right 8, rtop 7, rbottom 24, parity any, 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 }, conformers { { x { { 5071, 10, -4 }, { -35664, 10, -4 }, { -11671, 10, -4 }, { 27481, 10, -4 }, { 13944, 10, -4 }, { 3383, 10, -3 }, { 43417, 10, -4 }, { 37, 10, -1 }, { -15718, 10, -4 }, { -7474, 10, -4 }, { -29376, 10, -4 }, { -9313, 10, -4 }, { 32985, 10, -4 }, { -36941, 10, -4 }, { -1688, 10, -3 }, { -30692, 10, -4 }, { 34185, 10, -4 }, { 26188, 10, -4 }, { 9801, 10, -4 }, { 15058, 10, -4 }, { 3606, 10, -3 }, { 49936, 10, -4 }, { 49842, 10, -4 }, { 34733, 10, -4 }, { 1401, 10, -4 }, { 37871, 10, -4 }, { 26708, 10, -4 }, { 26455, 10, -4 }, { -47711, 10, -4 }, { -1202, 10, -3 }, { -36583, 10, -4 }, { -45201, 10, -4 } }, y { { -11232, 10, -4 }, { -14056, 10, -4 }, { -23078, 10, -4 }, { -18718, 10, -4 }, { -22255, 10, -4 }, { -7054, 10, -4 }, { 16092, 10, -4 }, { 4488, 10, -4 }, { -82, 10, -3 }, { -12994, 10, -4 }, { -1966, 10, -4 }, { 11417, 10, -4 }, { 2555, 10, -3 }, { 9592, 10, -4 }, { 22973, 10, -4 }, { 22061, 10, -4 }, { -27355, 10, -4 }, { -16442, 10, -4 }, { -30931, 10, -4 }, { -24779, 10, -4 }, { -8314, 10, -4 }, { 1254, 10, -3 }, { 21444, 10, -4 }, { 5812, 10, -4 }, { 12444, 10, -4 }, { 34032, 10, -4 }, { 20518, 10, -4 }, { 2949, 10, -3 }, { 9034, 10, -4 }, { 32686, 10, -4 }, { 31062, 10, -4 }, { -12699, 10, -4 } }, z { { -1925, 10, -4 }, { -483, 10, -4 }, { 8532, 10, -4 }, { -6588, 10, -4 }, { -549, 10, -4 }, { 446, 10, -4 }, { 1406, 10, -4 }, { -5605, 10, -4 }, { 1, 10, -1 }, { 3067, 10, -4 }, { -667, 10, -4 }, { 803, 10, -4 }, { 715, 10, -3 }, { -2607, 10, -4 }, { -1137, 10, -4 }, { -2844, 10, -4 }, { -5871, 10, -4 }, { -1724, 10, -3 }, { -5819, 10, -4 }, { 10069, 10, -4 }, { 11014, 10, -4 }, { 9477, 10, -4 }, { -5677, 10, -4 }, { -16154, 10, -4 }, { 225, 10, -3 }, { 1205, 10, -3 }, { 14584, 10, -4 }, { -712, 10, -4 }, { -395, 10, -3 }, { -1287, 10, -4 }, { -4347, 10, -4 }, { -1828, 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 "000193D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 289705, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10498660 4 18409730664344776308", "10608611 8 18410576158689850006", "11370993 70 18339635741781289136", "11615756 256 18411706448122120224", "13897977 150 18411417272042149060", "14026960 21 18411984701867869790", "14250199 8 18199189486161809782", "14790565 3 18053386505511052361", "15196674 1 18410575080827210004", "15536298 74 18340770342959116052", "17802600 8 18337388245466279574", "18186145 218 18127418851721283150", "19930381 70 18340482386703338440", "20449540 30 18272655610550903969", "20510252 161 18410580582527374659", "21524375 3 18262520265031993806", "22749437 52 18409448085682887268", "22959321 54 18410011035540934222", "23227448 37 18343016739572152270", "23557571 272 18190479314024155462", "23559900 14 18197212551623874230", "3187 122 17825105067273325865", "351380 180 18411696582856242562", "3524813 1 18200029689561446864", "5104073 3 18335987484336607683", "5262128 65 17558284119940270086", "526903 126 18409450263025194769", "6333272 397 18335140851919963274", "9709674 26 18411986866563191526", "9981440 41 18334852853220623378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 806, 10, -2 }, { 313, 10, -2 }, { 74, 10, -2 }, { 344, 10, -2 }, { 42, 10, -2 }, { 1, 10, -2 }, { 347, 10, -2 }, { -57, 10, -2 }, { 91, 10, -2 }, { 31, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { 91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 633507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1806, 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, 104, 99, 80, 132, 48, 53, 58, 57, 120, 126, 26, 18, 75, 128, 38, 105, 76, 71, 106, 21, 108, 56, 11, 34, 65, 78, 79, 69, 72, 47, 103, 14, 95, 89, 24, 63, 110, 44, 112, 125, 15, 64, 87, 109, 115, 97, 12, 130, 129, 66, 124, 74, 91, 131, 42, 43, 67, 3, 111, 16, 98, 51, 7, 116, 92, 68, 90, 39, 117, 33, 119, 118, 55, 127, 13, 113, 107, 6, 100, 82, 81, 17, 61, 30, 35, 50, 93, 60, 70, 73, 2, 27, 19, 59, 84, 22, 114, 46, 5, 23, 45, 121, 88, 54, 96, 86, 4, 32, 9, 101, 37, 94, 52, 77, 10, 102, 29, 41, 85, 8, 25, 83, 62, 28, 36, 31, 40, 20, 123, 122, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.63", "11 0.08", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.53", "21 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "4 0.14", "5 0.28", "6 -0.29", "7 0.14", "8 -0.29", "9 0.09" } }, { 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 { 6, 10, 0 } }, { 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 { "4", "1 13 hydrophobe", "1 2 donor", "1 3 acceptor", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }