PC-Compounds ::= { { id { id cid 5312419 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 18, 48, 18, 4, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 16, 33, 34, 14, 35, 13, 15, 36, 37, 14, 38, 39, 42, 17, 40, 41, 43, 44, 45, 18, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 35, right 14, rtop 13, rbottom 42, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 16712, 10, -4 }, { 6805, 10, -4 }, { -17274, 10, -4 }, { -29626, 10, -4 }, { -5436, 10, -4 }, { -41333, 10, -4 }, { 7002, 10, -4 }, { -53911, 10, -4 }, { 18744, 10, -4 }, { -65686, 10, -4 }, { 3102, 10, -3 }, { 44585, 10, -4 }, { 45826, 10, -4 }, { 42685, 10, -4 }, { 3078, 10, -3 }, { -77675, 10, -4 }, { 30146, 10, -4 }, { 16635, 10, -4 }, { -1962, 10, -3 }, { -14531, 10, -4 }, { -32542, 10, -4 }, { -27225, 10, -4 }, { -3222, 10, -4 }, { -8099, 10, -4 }, { -38291, 10, -4 }, { -43754, 10, -4 }, { 4708, 10, -4 }, { 9669, 10, -4 }, { -56876, 10, -4 }, { -515, 10, -2 }, { 20325, 10, -4 }, { 16138, 10, -4 }, { -68538, 10, -4 }, { -6272, 10, -3 }, { 30316, 10, -4 }, { 4744, 10, -3 }, { 51962, 10, -4 }, { 56195, 10, -4 }, { 39934, 10, -4 }, { 23307, 10, -4 }, { 27929, 10, -4 }, { 50875, 10, -4 }, { -81063, 10, -4 }, { -85992, 10, -4 }, { -75208, 10, -4 }, { 32524, 10, -4 }, { 3756, 10, -3 }, { 8021, 10, -4 } }, y { { -43411, 10, -4 }, { -23027, 10, -4 }, { 11636, 10, -4 }, { 1008, 10, -3 }, { 17314, 10, -4 }, { 4036, 10, -4 }, { 18556, 10, -4 }, { 2035, 10, -4 }, { 24544, 10, -4 }, { -377, 10, -3 }, { 25434, 10, -4 }, { -3998, 10, -4 }, { 11249, 10, -4 }, { 1957, 10, -3 }, { -9433, 10, -4 }, { -6243, 10, -4 }, { -24678, 10, -4 }, { -29895, 10, -4 }, { 18242, 10, -4 }, { 188, 10, -3 }, { 19854, 10, -4 }, { 3639, 10, -4 }, { 10797, 10, -4 }, { 27157, 10, -4 }, { -5637, 10, -4 }, { 10542, 10, -4 }, { 24894, 10, -4 }, { 8679, 10, -4 }, { 11657, 10, -4 }, { -4622, 10, -4 }, { 18717, 10, -4 }, { 34694, 10, -4 }, { 3107, 10, -4 }, { -13218, 10, -4 }, { 31198, 10, -4 }, { -8374, 10, -4 }, { -7574, 10, -4 }, { 13551, 10, -4 }, { 14651, 10, -4 }, { -6075, 10, -4 }, { -514, 10, -3 }, { 2077, 10, -3 }, { 3067, 10, -4 }, { -10368, 10, -4 }, { -13363, 10, -4 }, { -29201, 10, -4 }, { -28018, 10, -4 }, { -46826, 10, -4 } }, z { { 3687, 10, -4 }, { 4717, 10, -4 }, { 506, 10, -3 }, { -3843, 10, -4 }, { -2788, 10, -4 }, { 3943, 10, -4 }, { 6031, 10, -4 }, { -4558, 10, -4 }, { -174, 10, -3 }, { 3283, 10, -4 }, { 6866, 10, -4 }, { -7298, 10, -4 }, { -8343, 10, -4 }, { 3792, 10, -4 }, { -3297, 10, -4 }, { -5747, 10, -4 }, { -2071, 10, -4 }, { 2305, 10, -4 }, { 13494, 10, -4 }, { 9257, 10, -4 }, { -7869, 10, -4 }, { -12388, 10, -4 }, { -11329, 10, -4 }, { -6826, 10, -4 }, { 8133, 10, -4 }, { 12438, 10, -4 }, { 14694, 10, -4 }, { 996, 10, -3 }, { -8919, 10, -4 }, { -1294, 10, -3 }, { -10846, 10, -4 }, { -4986, 10, -4 }, { 11327, 10, -4 }, { 798, 10, -3 }, { 16054, 10, -4 }, { -16946, 10, -4 }, { 3, 10, -4 }, { -11154, 10, -4 }, { -16934, 10, -4 }, { -10586, 10, -4 }, { 637, 10, -3 }, { 1086, 10, -3 }, { -10402, 10, -4 }, { 49, 10, -4 }, { -13688, 10, -4 }, { -11764, 10, -4 }, { 5277, 10, -4 }, { 6694, 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 "00510FA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22122, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10316853 100 18336829791895523194", "10669705 251 17753352034764606427", "11014199 57 17547574773617721886", "12596602 18 17346605179319964873", "13533116 47 18273214210098171305", "13836976 161 18260833743328945132", "14617045 38 18410579508685271797", "15003188 105 18265056838589537870", "15110567 62 18410576175621825330", "15483637 11 18050005798854591603", "19427546 62 18123185972699991184", "20567600 347 18186237325333744720", "20645477 70 18334571330666865065", "21285901 2 17676483926176246933", "22224240 67 18271236248672623160", "23596394 208 18187636964849692597", "33824 294 18410573985668727688", "338550 245 18191871347283936559", "42630746 31 18413106186242565465", "5283384 97 18413101750036967759", "5312625 73 18410012135237301715", "556388 4 18266741285886166368", "59755656 215 18408039632989220629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35869, 10, -2 }, { 1541, 10, -2 }, { 406, 10, -2 }, { 83, 10, -2 }, { 3544, 10, -2 }, { 443, 10, -2 }, { -3, 10, -2 }, { 52, 10, -2 }, { -277, 10, -2 }, { -613, 10, -2 }, { 81, 10, -2 }, { -15, 10, -2 }, { -11, 10, -2 }, { 12, 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 { 657419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2269, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 16, 85, 47, 31, 10, 17, 13, 91, 19, 79, 95, 84, 41, 59, 90, 4, 34, 69, 30, 11, 21, 94, 53, 28, 75, 32, 3, 92, 52, 81, 15, 6, 51, 8, 46, 64, 70, 37, 89, 44, 14, 5, 54, 50, 23, 58, 60, 18, 76, 7, 26, 29, 74, 65, 82, 33, 48, 68, 88, 77, 67, 39, 61, 22, 93, 49, 38, 9, 40, 35, 55, 36, 62, 45, 25, 43, 12, 27, 78, 83, 72, 73, 2, 57, 20, 86, 66, 56, 42, 71, 24, 80, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "11 -0.29", "13 0.14", "14 -0.29", "17 0.06", "18 0.66", "2 -0.57", "35 0.15", "42 0.15", "48 0.5", "9 0.14" } }, { 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 { 13, 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 { "5", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 1 2 18 anion", "5 12 13 14 15 17 hydrophobe" } } }, count { heavy-atom 18, 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 1 } } }