PC-Compound ::= { id { id cid 4707251 }, 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 }, element { br, s, o, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 27, 17, 26, 12, 18, 14, 15, 21, 30, 10, 14, 17, 9, 17, 26, 11, 13, 33, 12, 15, 14, 19, 20, 16, 18, 22, 24, 21, 34, 23, 35, 25, 27, 36, 25, 37, 28, 38, 39, 29, 28, 40, 31, 41, 42, 32, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 33, parity any, 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, 48, 49, 50 }, conformers { { x { { 75059, 10, -4 }, { -31839, 10, -4 }, { 28845, 10, -4 }, { 4076, 10, -4 }, { 20332, 10, -4 }, { -28985, 10, -4 }, { -6758, 10, -4 }, { -23538, 10, -4 }, { -37196, 10, -4 }, { -2192, 10, -4 }, { 12521, 10, -4 }, { 16218, 10, -4 }, { -8163, 10, -4 }, { 4087, 10, -4 }, { 22917, 10, -4 }, { 36753, 10, -4 }, { -19457, 10, -4 }, { 39008, 10, -4 }, { -15875, 10, -4 }, { -6045, 10, -4 }, { -21464, 10, -4 }, { 47485, 10, -4 }, { -11635, 10, -4 }, { 51989, 10, -4 }, { -19344, 10, -4 }, { -42741, 10, -4 }, { 60455, 10, -4 }, { 627, 10, -2 }, { -57118, 10, -4 }, { -36212, 10, -4 }, { -65015, 10, -4 }, { -48868, 10, -4 }, { -4422, 10, -4 }, { -17053, 10, -4 }, { -134, 10, -4 }, { 45789, 10, -4 }, { -9998, 10, -4 }, { 53834, 10, -4 }, { -23677, 10, -4 }, { 72769, 10, -4 }, { -58647, 10, -4 }, { -61337, 10, -4 }, { -29972, 10, -4 }, { -39219, 10, -4 }, { -64048, 10, -4 }, { -75632, 10, -4 }, { -61434, 10, -4 }, { -54617, 10, -4 }, { -55146, 10, -4 }, { -46487, 10, -4 } }, y { { -18826, 10, -4 }, { 9341, 10, -4 }, { 19331, 10, -4 }, { 3474, 10, -3 }, { -18174, 10, -4 }, { -38895, 10, -4 }, { 15014, 10, -4 }, { 32259, 10, -4 }, { 3363, 10, -3 }, { 15, 10, -2 }, { 2903, 10, -4 }, { 1487, 10, -3 }, { -8924, 10, -4 }, { 23137, 10, -4 }, { -7086, 10, -4 }, { -2706, 10, -4 }, { 20083, 10, -4 }, { 10275, 10, -4 }, { -1916, 10, -3 }, { -8441, 10, -4 }, { -28908, 10, -4 }, { -11417, 10, -4 }, { -1819, 10, -3 }, { 14527, 10, -4 }, { -28424, 10, -4 }, { 22423, 10, -4 }, { -7113, 10, -4 }, { 5812, 10, -4 }, { 2055, 10, -3 }, { -35879, 10, -4 }, { 15926, 10, -4 }, { -44178, 10, -4 }, { -12, 10, -3 }, { -19543, 10, -4 }, { -563, 10, -4 }, { -21485, 10, -4 }, { -17807, 10, -4 }, { 24564, 10, -4 }, { -35987, 10, -4 }, { 9251, 10, -4 }, { 13382, 10, -4 }, { 30062, 10, -4 }, { -38265, 10, -4 }, { -25337, 10, -4 }, { 23108, 10, -4 }, { 14956, 10, -4 }, { 6212, 10, -4 }, { -42194, 10, -4 }, { -41985, 10, -4 }, { -54858, 10, -4 } }, z { { 5361, 10, -4 }, { 7478, 10, -4 }, { -3388, 10, -4 }, { -5896, 10, -4 }, { 10982, 10, -4 }, { -624, 10, -4 }, { 1907, 10, -4 }, { -428, 10, -4 }, { 1332, 10, -4 }, { 5578, 10, -4 }, { 3769, 10, -4 }, { -745, 10, -4 }, { -3253, 10, -4 }, { -2119, 10, -4 }, { 654, 10, -3 }, { 3564, 10, -4 }, { 2433, 10, -4 }, { -1252, 10, -4 }, { 2261, 10, -4 }, { -17033, 10, -4 }, { -6002, 10, -4 }, { 5551, 10, -4 }, { -25295, 10, -4 }, { -4069, 10, -4 }, { -19781, 10, -4 }, { 5431, 10, -4 }, { 2703, 10, -4 }, { -2086, 10, -4 }, { 8218, 10, -4 }, { 11304, 10, -4 }, { -4073, 10, -4 }, { 11633, 10, -4 }, { 16199, 10, -4 }, { 13056, 10, -4 }, { -2162, 10, -3 }, { 9282, 10, -4 }, { -36025, 10, -4 }, { -7794, 10, -4 }, { -26268, 10, -4 }, { -4323, 10, -4 }, { 16376, 10, -4 }, { 11688, 10, -4 }, { 19987, 10, -4 }, { 11725, 10, -4 }, { -12285, 10, -4 }, { -1595, 10, -4 }, { -7644, 10, -4 }, { 20722, 10, -4 }, { 2932, 10, -4 }, { 11224, 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 "0047D3B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805488, 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 { 61015, 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 { "10050765 1 18337955701073061704", "10119406 146 18269557139566130118", "10906281 52 18193576475646129137", "1100329 8 18411138056181709265", "11115154 58 17339802621528266511", "11524674 6 17560514006683053324", "11991303 11 18334008376892769391", "12156800 1 18122376642046849207", "12422481 6 17844276070775255731", "12553582 1 18124867121820666622", "12717326 150 16011527462885283834", "12788726 201 18270100392910047911", "13140716 1 18412539934060738864", "14790565 3 18267588992235460624", "14866123 147 18410571773317621131", "15042514 8 18411141372212420705", "15131766 46 16155427349015011140", "15439362 3 17982738463408412425", "15849732 13 18335421218758532868", "15927050 60 18267302041207219411", "1813 80 18056490684159223062", "18681886 176 18339634547390471945", "19301679 30 18338805631450290186", "19319366 153 18040998389103489170", "20721686 124 17683511850657212261", "21267235 1 18190467056973183912", "22182313 1 17630634316940957271", "22311459 1 18337673002041071768", "23559900 14 18272644629221894048", "23569917 315 18201442415821640799", "23569943 247 14906516082458386620", "249057 3 18342174415714483956", "25269216 80 18265357139067212574", "335352 9 18336549318490087860", "4017518 198 17846216593039990126", "4058900 60 17981895137995787545", "5104073 3 18341040900883198416", "513202 73 18339651143143947555", "6669772 16 18057042397982650831", "70251023 43 17838319032386576751", "7970288 3 18124309669663319798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62992, 10, -2 }, { 1451, 10, -2 }, { 501, 10, -2 }, { 131, 10, -2 }, { 1541, 10, -2 }, { 288, 10, -2 }, { 73, 10, -2 }, { 89, 10, -2 }, { -348, 10, -2 }, { -879, 10, -2 }, { -39, 10, -2 }, { -92, 10, -2 }, { 115, 10, -2 }, { -59, 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 { 1371687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3517, 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 { 2, 45, 44, 34, 12, 35, 36, 39, 41, 10, 22, 32, 33, 13, 23, 24, 40, 38, 28, 5, 17, 42, 31, 27, 37, 21, 11, 18, 25, 30, 7, 6, 43, 19, 26, 29, 20, 9, 4, 14, 15, 3, 8, 1, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.11", "10 0.58", "11 -0.12", "12 0.09", "13 -0.14", "14 0.62", "15 0.47", "16 0.09", "17 0.44", "18 0.08", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.2", "27 0.11", "28 -0.15", "29 0.18", "3 -0.16", "30 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.36", "7 -0.42", "8 -0.34", "9 -0.34" } }, { 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 { 54, 10, -1 } }, { 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 { "12", "1 1 hydrophobe", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "5 2 8 9 17 26 rings", "5 7 10 11 12 14 rings", "6 13 19 20 21 23 25 rings", "6 16 18 22 24 27 28 rings", "6 3 11 12 15 16 18 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }