PC-Compounds ::= { { id { id cid 43328025 }, 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 }, element { s, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 11, 13, 14, 28, 16, 20, 14, 15, 13, 15, 27, 8, 9, 21, 22, 10, 23, 24, 11, 12, 11, 25, 26, 13, 14, 16, 17, 18, 19, 20, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 1176, 10, -3 }, { 29833, 10, -4 }, { -31233, 10, -4 }, { 7109, 10, -4 }, { -16207, 10, -4 }, { -5965, 10, -4 }, { 4495, 10, -3 }, { 5104, 10, -3 }, { 30397, 10, -4 }, { 40222, 10, -4 }, { 27978, 10, -4 }, { 18511, 10, -4 }, { 7436, 10, -4 }, { 17613, 10, -4 }, { -16923, 10, -4 }, { -30456, 10, -4 }, { -43035, 10, -4 }, { -52124, 10, -4 }, { -46453, 10, -4 }, { -44453, 10, -4 }, { 48241, 10, -4 }, { 47913, 10, -4 }, { 60513, 10, -4 }, { 5305, 10, -3 }, { 40023, 10, -4 }, { 42067, 10, -4 }, { -8257, 10, -4 }, { 2899, 10, -3 }, { -62923, 10, -4 }, { -42521, 10, -4 }, { -42303, 10, -4 }, { -57298, 10, -4 }, { -46751, 10, -4 } }, y { { 17797, 10, -4 }, { -27791, 10, -4 }, { -12486, 10, -4 }, { -28332, 10, -4 }, { 19468, 10, -4 }, { -1763, 10, -4 }, { -2571, 10, -4 }, { 11425, 10, -4 }, { 272, 10, -4 }, { 2206, 10, -3 }, { 13732, 10, -4 }, { -7299, 10, -4 }, { 1037, 10, -4 }, { -21657, 10, -4 }, { 7227, 10, -4 }, { 108, 10, -3 }, { 6641, 10, -4 }, { -4205, 10, -4 }, { 20986, 10, -4 }, { -15622, 10, -4 }, { -5924, 10, -4 }, { -9915, 10, -4 }, { 1317, 10, -3 }, { 11966, 10, -4 }, { 30189, 10, -4 }, { 26123, 10, -4 }, { -11678, 10, -4 }, { -37564, 10, -4 }, { -3804, 10, -4 }, { 25932, 10, -4 }, { 25952, 10, -4 }, { 22488, 10, -4 }, { -26175, 10, -4 } }, z { { 681, 10, -4 }, { 7, 10, -4 }, { -75, 10, -4 }, { 8, 10, -4 }, { 65, 10, -4 }, { 399, 10, -4 }, { 379, 10, -4 }, { -2939, 10, -4 }, { 402, 10, -4 }, { 726, 10, -4 }, { 6, 10, -2 }, { 299, 10, -4 }, { 427, 10, -4 }, { 99, 10, -4 }, { 226, 10, -4 }, { -38, 10, -4 }, { -25, 10, -3 }, { -429, 10, -4 }, { -274, 10, -4 }, { -313, 10, -4 }, { 10269, 10, -4 }, { -7157, 10, -4 }, { 2255, 10, -4 }, { -13722, 10, -4 }, { -6582, 10, -4 }, { 10723, 10, -4 }, { 366, 10, -4 }, { -132, 10, -4 }, { -617, 10, -4 }, { 8667, 10, -4 }, { -9105, 10, -4 }, { -405, 10, -4 }, { -371, 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 "0295221900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 490189, 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 { 45909, 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 { "10090160 65 18261387896724626742", "10411042 1 17906171751069776658", "10616163 171 18411701023726215927", "11578080 2 17169817886848898943", "12107183 9 17764875689020751761", "12236239 1 17847063289411136929", "12788726 201 17202489888423629961", "13167823 11 18413387639955234863", "13631057 29 18128253579190351655", "13836976 161 18261395598096945348", "138480 1 17906452125801591051", "14528608 73 18411418448789335356", "14790565 3 18265901430954984836", "15196674 1 18410573980877582857", "15375358 24 18260268559807426363", "15442244 35 18124315999837530225", "15536298 74 18340769251937358231", "17492 89 18410856517207886883", "1813 80 17023192600153839757", "18681886 176 18338232786445535288", "19591789 44 18196089069397932238", "200 152 18273495689016349745", "20600515 1 16081380643383455965", "20645477 56 18187362083238741925", "20645477 70 18271526399002795095", "21054139 6 18268984452668316246", "21267235 1 18410864290992424503", "21421861 104 17897722059389882552", "21618674 54 18410291398263507519", "21673915 165 18410855494709556791", "21709351 56 18408880754472382428", "221490 88 18337398153460511474", "22393880 68 18341055137797821158", "23402539 116 18409725188024051612", "23402655 69 18413388726376388293", "23559900 14 18268705009163520634", "239999 70 18273221889446728334", "2871803 45 18410573980919852452", "33824 294 18409166614942848802", "34934 24 18411415086293990677", "350125 39 18409446952111824628", "3545911 37 18410013230517473589", "4073 2 18113907082398050955", "4214541 1 18410855447834506345", "42630746 31 18413670206164959502", "4280585 95 17623017794159662870", "474 4 18041001781911524100", "474229 33 18337953501569426786", "4990 188 18060429023082640636", "5104073 3 18336266752127350665", "542803 24 17603588538347456772", "543358 83 18268714917663394689", "58051976 378 18413108359506274526", "59755656 215 18410860936897429238", "67856867 119 18409721838276387714", "7364860 26 18340487759996991270", "77779 3 18411138017848178625", "8272917 22 18341054012474197806", "9709674 26 18408046199778133315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38698, 10, -2 }, { 1141, 10, -2 }, { 273, 10, -2 }, { 6, 10, -1 }, { 604, 10, -2 }, { 113, 10, -2 }, { 0, 10, 0 }, { -232, 10, -2 }, { -4, 10, -1 }, { -103, 10, -2 }, { 1, 10, -2 }, { -4, 10, -2 }, { -4, 10, -2 }, { -4, 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 { 835637, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 11, 33, 34, 21, 23, 18, 19, 36, 27, 6, 7, 20, 8, 14, 32, 17, 31, 4, 29, 30, 35, 24, 2, 15, 9, 22, 3, 28, 25, 10, 16, 12, 5, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.09", "13 0.1", "14 0.81", "15 0.71", "16 0.05", "17 -0.18", "18 -0.15", "19 0.18", "2 -0.65", "20 -0.01", "27 0.37", "28 0.5", "29 0.15", "3 -0.28", "33 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 0.18", "9 -0.18" } }, { 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 { 46, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 2 4 14 anion", "5 1 9 11 12 13 rings", "5 3 16 17 18 20 rings", "5 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 4 } } }