PC-Compounds ::= { { id { id cid 62056058 }, 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 }, element { cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 2, 3, 4, 11, 6, 9, 10, 18, 7, 16, 17, 8, 19, 20, 11, 12, 21, 22, 23, 24, 25, 26, 13, 14, 27, 15, 28, 15, 29, 30 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 6482, 10, -4 }, { 8036, 10, -4 }, { 18465, 10, -4 }, { -5557, 10, -4 }, { -33636, 10, -4 }, { -19056, 10, -4 }, { -8506, 10, -4 }, { 5684, 10, -4 }, { -43064, 10, -4 }, { -35807, 10, -4 }, { 13865, 10, -4 }, { 10592, 10, -4 }, { 26955, 10, -4 }, { 23684, 10, -4 }, { 31864, 10, -4 }, { -18301, 10, -4 }, { -1668, 10, -3 }, { -36137, 10, -4 }, { -10384, 10, -4 }, { -10064, 10, -4 }, { -41057, 10, -4 }, { -53512, 10, -4 }, { -41919, 10, -4 }, { -32879, 10, -4 }, { -46379, 10, -4 }, { -30181, 10, -4 }, { 4331, 10, -4 }, { 33577, 10, -4 }, { 27506, 10, -4 }, { 42057, 10, -4 } }, y { { 2436, 10, -3 }, { 18514, 10, -4 }, { 26703, 10, -4 }, { 18516, 10, -4 }, { -5965, 10, -4 }, { -9287, 10, -4 }, { -5316, 10, -4 }, { -8072, 10, -4 }, { -10936, 10, -4 }, { 9008, 10, -4 }, { 2078, 10, -4 }, { -21083, 10, -4 }, { -782, 10, -4 }, { -23944, 10, -4 }, { -13794, 10, -4 }, { -20101, 10, -4 }, { -4564, 10, -4 }, { -11234, 10, -4 }, { -11319, 10, -4 }, { 4808, 10, -4 }, { -5929, 10, -4 }, { -905, 10, -3 }, { -21721, 10, -4 }, { 14816, 10, -4 }, { 11096, 10, -4 }, { 12695, 10, -4 }, { -29094, 10, -4 }, { 6898, 10, -4 }, { -34075, 10, -4 }, { -16025, 10, -4 } }, z { { -16979, 10, -4 }, { 2568, 10, -4 }, { 8429, 10, -4 }, { 7611, 10, -4 }, { -1513, 10, -4 }, { 2254, 10, -4 }, { -8166, 10, -4 }, { -3867, 10, -4 }, { 9484, 10, -4 }, { -3743, 10, -4 }, { 109, 10, -3 }, { -4949, 10, -4 }, { 4967, 10, -4 }, { -1072, 10, -4 }, { 3886, 10, -4 }, { 404, 10, -3 }, { 11872, 10, -4 }, { -10805, 10, -4 }, { -17195, 10, -4 }, { -11732, 10, -4 }, { 19018, 10, -4 }, { 6798, 10, -4 }, { 11006, 10, -4 }, { 5062, 10, -4 }, { -573, 10, -3 }, { -12364, 10, -4 }, { -8789, 10, -4 }, { 8852, 10, -4 }, { -1914, 10, -4 }, { 6901, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B2E67A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 275317, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10148, 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 { "10980938 120 18269551796330667203", "11086676 242 18271805687957053578", "12035759 4 18118715186706593740", "13134695 92 18271795801032145349", "13140716 1 18124869312153397346", "14181834 199 18342170115597607325", "14790565 3 18340207518030030744", "14817 1 13013469161505246140", "15501101 241 18408318899714242959", "15775835 57 17914057765969246137", "16945 1 18272359884798773990", "17357779 13 18194666099667644789", "20511035 2 18194401332108498726", "20559304 39 18341339962970296099", "20645477 70 18337659919496698719", "20671657 1 18269563912697166375", "20871998 22 18200037214027722662", "21130352 189 18410006603060818831", "21160774 45 17545041498684368684", "21524375 3 17625821943456072869", "23419403 2 18120625029682288748", "2748010 2 17983276159144160894", "305870 269 18124588949209238576", "3071541 158 18335421257391762645", "54173680 148 17548418103315135210", "7364860 26 18341333395743734917", "81228 2 17833846966355994794", "8809292 202 17762898758154823278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30267, 10, -2 }, { 587, 10, -2 }, { 295, 10, -2 }, { 107, 10, -2 }, { 632, 10, -2 }, { 137, 10, -2 }, { 2, 10, -1 }, { -271, 10, -2 }, { -133, 10, -2 }, { -186, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { 52, 10, -2 }, { 47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 590721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 5, 4, 11, 7, 15, 2, 8, 12, 13, 14, 3, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 -0.19", "11 -0.01", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 1.49", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "4 -0.65", "7 0.14", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "2", "3 5 9 10 hydrophobe", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 1 } } }