PC-Compounds ::= { { id { id cid 15603199 }, 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 }, element { cl, s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 17, 5, 6, 8, 11, 23, 16, 24, 13, 13, 26, 12, 14, 15, 13, 17, 18, 12, 25, 27, 19, 28, 20, 29, 19, 20, 21, 22, 30, 31, 32, 23, 33, 23, 34, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 25, right 12, rtop 27, rbottom 9, parity opposite, 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 }, conformers { { x { { 13409, 10, -4 }, { 3694, 10, -4 }, { 6116, 10, -3 }, { -60044, 10, -4 }, { 1758, 10, -4 }, { 7268, 10, -4 }, { 14994, 10, -4 }, { 15933, 10, -4 }, { -26602, 10, -4 }, { 30673, 10, -4 }, { -10515, 10, -4 }, { -14885, 10, -4 }, { 1993, 10, -3 }, { -26885, 10, -4 }, { -37558, 10, -4 }, { -49082, 10, -4 }, { 2852, 10, -3 }, { 42797, 10, -4 }, { -38125, 10, -4 }, { -48799, 10, -4 }, { 38886, 10, -4 }, { 5316, 10, -3 }, { 51206, 10, -4 }, { -70894, 10, -4 }, { -15432, 10, -4 }, { 20095, 10, -4 }, { -933, 10, -3 }, { -18425, 10, -4 }, { -37725, 10, -4 }, { 44464, 10, -4 }, { -38286, 10, -4 }, { -56969, 10, -4 }, { 37528, 10, -4 }, { 62758, 10, -4 }, { -75178, 10, -4 }, { -67995, 10, -4 }, { -78745, 10, -4 } }, y { { 21238, 10, -4 }, { -29621, 10, -4 }, { 26485, 10, -4 }, { 20958, 10, -4 }, { -35554, 10, -4 }, { -38191, 10, -4 }, { -8865, 10, -4 }, { -17595, 10, -4 }, { -3087, 10, -4 }, { 906, 10, -4 }, { -20796, 10, -4 }, { -11517, 10, -4 }, { -874, 10, -3 }, { 9731, 10, -4 }, { -7827, 10, -4 }, { 13071, 10, -4 }, { 14524, 10, -4 }, { -4362, 10, -4 }, { 17809, 10, -4 }, { 251, 10, -4 }, { 23223, 10, -4 }, { 4336, 10, -4 }, { 1813, 10, -3 }, { 15493, 10, -4 }, { -2284, 10, -3 }, { -1646, 10, -3 }, { -9754, 10, -4 }, { 13595, 10, -4 }, { -17818, 10, -4 }, { -15082, 10, -4 }, { 27787, 10, -4 }, { -4062, 10, -4 }, { 33997, 10, -4 }, { 376, 10, -4 }, { 6713, 10, -4 }, { 13417, 10, -4 }, { 23116, 10, -4 } }, z { { -9143, 10, -4 }, { 2025, 10, -4 }, { 6569, 10, -4 }, { -189, 10, -4 }, { 15175, 10, -4 }, { -9185, 10, -4 }, { -18057, 10, -4 }, { 366, 10, -3 }, { 4936, 10, -4 }, { -338, 10, -3 }, { -2049, 10, -4 }, { 6723, 10, -4 }, { -6853, 10, -4 }, { 10428, 10, -4 }, { -2281, 10, -4 }, { 149, 10, -3 }, { -4161, 10, -4 }, { 663, 10, -4 }, { 8707, 10, -4 }, { -4003, 10, -4 }, { -777, 10, -4 }, { 4047, 10, -4 }, { 3328, 10, -4 }, { -7674, 10, -4 }, { -11482, 10, -4 }, { 12994, 10, -4 }, { 15915, 10, -4 }, { 16062, 10, -4 }, { -6559, 10, -4 }, { 1215, 10, -4 }, { 13004, 10, -4 }, { -9686, 10, -4 }, { -1277, 10, -4 }, { 7231, 10, -4 }, { -2723, 10, -4 }, { -18031, 10, -4 }, { -802, 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 "00EE15FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669163, 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 { 35541, 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 { "10411042 1 17617377277813003082", "11135609 127 18120358871350272421", "11370993 70 18411985788225576896", "11763715 3 16896533576656419814", "12107183 9 18336254688102675922", "12633257 1 15791740723500319727", "12769317 202 18340480080495252361", "12788726 201 17393343412656570138", "13103583 49 12396573001659927495", "13402501 40 18407759227074758069", "14117953 113 18334860498072759532", "14251764 30 9007064568925334528", "14251764 38 18264495168214078021", "14767858 380 18200579394241669183", "14931854 50 17988648479778405585", "15003188 8 18334573559638912036", "15238133 3 18114470058543223708", "1813 80 11527944539208932003", "20028762 73 18129942261494202446", "20157964 124 18339079285981599077", "20511986 3 18270949215533165645", "20554085 129 18130488791164841088", "20567600 254 18334857208185091683", "20715895 44 18409729543295073441", "21033648 144 18187356632450314431", "21298829 104 18339364068047009661", "21401589 2 18340218486837908963", "21403212 168 18261945255137466314", "22950370 63 8862948285695790386", "23559900 14 18199474272395353479", "23845131 108 18186239520210642123", "245318 6 17969520361920812604", "2838139 119 18272646900441565028", "335352 9 18411141308373538918", "3472631 163 18342457028319373703", "351380 3 9151174250942683769", "44880168 125 13695851645870692288", "474 4 18335986380983848507", "5104073 3 18115035104546226347", "56633871 153 11241969287376163401", "6327066 14 18411417353815339388", "6328613 192 18263093257489398220", "67856867 119 18265329517578721267", "7970288 3 9367347033035725857", "9981440 41 18336550507589946115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4639, 10, -1 }, { 1434, 10, -2 }, { 379, 10, -2 }, { 106, 10, -2 }, { 909, 10, -2 }, { 284, 10, -2 }, { -7, 10, -2 }, { -1439, 10, -2 }, { 1, 10, -1 }, { -154, 10, -2 }, { 25, 10, -2 }, { 6, 10, -2 }, { 22, 10, -2 }, { 41, 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 { 966064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2675, 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, 87, 85, 7, 73, 37, 99, 67, 75, 57, 104, 81, 25, 123, 93, 27, 79, 35, 65, 20, 115, 74, 114, 91, 113, 66, 121, 45, 107, 82, 88, 32, 33, 64, 124, 39, 68, 83, 119, 97, 86, 50, 101, 122, 78, 34, 63, 56, 89, 111, 94, 13, 80, 72, 61, 98, 108, 26, 38, 52, 90, 116, 70, 55, 60, 84, 46, 95, 28, 40, 120, 29, 24, 76, 106, 77, 96, 49, 43, 58, 71, 31, 59, 105, 103, 69, 14, 109, 21, 23, 110, 118, 17, 15, 92, 100, 117, 8, 112, 4, 41, 102, 30, 42, 36, 19, 54, 22, 51, 18, 10, 44, 5, 47, 53, 6, 12, 62, 11, 3, 9, 2, 48, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.09", "11 -0.17", "12 -0.18", "13 0.72", "14 -0.15", "15 -0.15", "16 0.08", "17 0.18", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 0.28", "25 0.15", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.79", "9 0.03" } }, { 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 { 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 10 17 18 21 22 23 rings", "6 9 14 15 16 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }