PC-Compounds ::= { { id { id cid 11534837 }, 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 }, element { cl, f, f, f, f, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 19, 21, 21, 22, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 18, 20, 20, 20, 22, 23, 24, 25, 17, 19, 17, 12, 13, 14, 15, 13, 16, 28, 17, 29, 30, 31, 32, 33, 34, 35, 18, 36, 20, 21, 37, 38, 22, 23, 25, 24, 26, 26, 27, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 13, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 17, bottom 12, below 29, parity counterclockwise, type tetrahedral }, planar { left 16, ltop 12, lbottom 36, right 18, rtop 1, rbottom 20, parity same, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -7726, 10, -4 }, { -684, 10, -3 }, { -28445, 10, -4 }, { -1681, 10, -3 }, { 12185, 10, -4 }, { 24841, 10, -4 }, { 48735, 10, -4 }, { 36079, 10, -4 }, { -4366, 10, -4 }, { -20679, 10, -4 }, { -40779, 10, -4 }, { -32893, 10, -4 }, { -26022, 10, -4 }, { -46218, 10, -4 }, { -49611, 10, -4 }, { -30237, 10, -4 }, { -16888, 10, -4 }, { -19975, 10, -4 }, { 5086, 10, -4 }, { -18033, 10, -4 }, { 18198, 10, -4 }, { 21108, 10, -4 }, { 27549, 10, -4 }, { 39812, 10, -4 }, { 33372, 10, -4 }, { 42724, 10, -4 }, { 55835, 10, -4 }, { -34228, 10, -4 }, { -2259, 10, -3 }, { -56168, 10, -4 }, { -4039, 10, -3 }, { -47484, 10, -4 }, { -50858, 10, -4 }, { -45559, 10, -4 }, { -59518, 10, -4 }, { -37683, 10, -4 }, { 1465, 10, -4 }, { 6178, 10, -4 }, { 63195, 10, -4 }, { 54932, 10, -4 }, { 59625, 10, -4 } }, y { { -1251, 10, -3 }, { -34906, 10, -4 }, { -36847, 10, -4 }, { -26245, 10, -4 }, { -15735, 10, -4 }, { 29634, 10, -4 }, { 21633, 10, -4 }, { -23737, 10, -4 }, { 12698, 10, -4 }, { 19222, 10, -4 }, { 16202, 10, -4 }, { 5295, 10, -4 }, { 17696, 10, -4 }, { 13431, 10, -4 }, { 25015, 10, -4 }, { -718, 10, -3 }, { 16675, 10, -4 }, { -15648, 10, -4 }, { 11447, 10, -4 }, { -28283, 10, -4 }, { 7056, 10, -4 }, { -6542, 10, -4 }, { 16547, 10, -4 }, { 12439, 10, -4 }, { -10649, 10, -4 }, { -1158, 10, -4 }, { -5549, 10, -4 }, { 4164, 10, -4 }, { 24549, 10, -4 }, { 8896, 10, -4 }, { 6745, 10, -4 }, { 22825, 10, -4 }, { 34776, 10, -4 }, { 26753, 10, -4 }, { 20503, 10, -4 }, { -10458, 10, -4 }, { 4166, 10, -4 }, { 21063, 10, -4 }, { -6554, 10, -4 }, { -1517, 10, -3 }, { 1631, 10, -4 } }, z { { -17851, 10, -4 }, { -2221, 10, -4 }, { 51, 10, -4 }, { 15074, 10, -4 }, { 9372, 10, -4 }, { 342, 10, -3 }, { -6766, 10, -4 }, { -81, 10, -3 }, { 1568, 10, -4 }, { 16608, 10, -4 }, { -4523, 10, -4 }, { -11157, 10, -4 }, { -6401, 10, -4 }, { 909, 10, -3 }, { -12716, 10, -4 }, { -4152, 10, -4 }, { 5266, 10, -4 }, { -5992, 10, -4 }, { 12122, 10, -4 }, { 1698, 10, -4 }, { 6532, 10, -4 }, { 5432, 10, -4 }, { 2403, 10, -4 }, { -2824, 10, -4 }, { 207, 10, -4 }, { -392, 10, -3 }, { -951, 10, -3 }, { -21876, 10, -4 }, { -14099, 10, -4 }, { 8224, 10, -4 }, { 15471, 10, -4 }, { 14603, 10, -4 }, { -7907, 10, -4 }, { -22747, 10, -4 }, { -1392, 10, -3 }, { 3073, 10, -4 }, { 19491, 10, -4 }, { 17291, 10, -4 }, { -1471, 10, -4 }, { -14665, 10, -4 }, { -1686, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B001F500000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510384, 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 { 15223, 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 { "10616163 171 18268429203664823622", "10759866 29 18411983576823737444", "107951 10 18335421249108134007", "12592029 89 18192986016378996105", "12633257 1 18335970970440762750", "12788726 201 17560244604564564864", "13631057 29 18125159596034172340", "138480 1 17257929300215109567", "13944108 23 17470153761854488365", "14251757 5 18411984675765581194", "14787075 74 18343293761485246551", "14790565 3 18196378022282847561", "20645476 183 18335413569769613341", "20775438 99 16404452567551237727", "21033648 29 18262503811055046341", "221357 26 18197214956420431782", "221490 88 18268996556540010904", "22393880 68 18410859901952670580", "23227448 37 18335702770986301205", "23559900 14 18272644667401781096", "27425 322 17385446522661289517", "3298306 158 18120925123563526733", "4058900 60 18118971278690399745", "469060 322 15792298231883431227", "474 4 18197211448006637655", "5048184 11 18335133176824039261", "5309563 4 17618502524726294855", "6287921 2 17899981830848122020", "70251023 43 17482816167271971415", "9709674 26 18270110348285128236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49486, 10, -2 }, { 1021, 10, -2 }, { 374, 10, -2 }, { 126, 10, -2 }, { 522, 10, -2 }, { 277, 10, -2 }, { 2, 10, -2 }, { -465, 10, -2 }, { 286, 10, -2 }, { -185, 10, -2 }, { -31, 10, -2 }, { -67, 10, -2 }, { -7, 10, -2 }, { 31, 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 { 1049109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 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 { 16, 22, 66, 95, 62, 10, 92, 28, 65, 50, 36, 12, 48, 72, 8, 83, 7, 44, 69, 56, 74, 29, 51, 9, 70, 11, 60, 94, 71, 81, 57, 96, 68, 87, 90, 61, 4, 73, 6, 20, 26, 46, 23, 25, 67, 49, 63, 43, 59, 53, 54, 58, 35, 89, 15, 45, 41, 13, 80, 31, 33, 77, 82, 1, 21, 39, 47, 79, 76, 3, 42, 2, 78, 85, 5, 27, 37, 84, 75, 14, 40, 30, 52, 19, 91, 34, 88, 55, 32, 18, 17, 24, 38, 93, 86, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.14", "10 -0.57", "11 -0.19", "12 -0.06", "13 -0.1", "14 0.09", "15 0.09", "16 -0.19", "17 0.72", "19 0.42", "2 -0.34", "20 1.16", "21 -0.14", "22 0.19", "23 0.19", "24 0.19", "25 0.19", "26 -0.14", "27 0.14", "28 0.1", "29 0.1", "3 -0.34", "36 0.15", "4 -0.34", "5 -0.19", "6 -0.19", "7 -0.19", "8 -0.19", "9 -0.43" } }, { 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 { 66, 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 { "3", "1 10 acceptor", "3 11 14 15 hydrophobe", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }