PC-Compounds ::= { { id { id cid 70129149 }, 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 }, element { s, o, o, n, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 2, 3, 4, 9, 46, 47, 6, 7, 9, 8, 13, 10, 23, 24, 11, 25, 26, 12, 15, 16, 27, 17, 18, 28, 14, 19, 14, 29, 20, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 21, 42, 22, 43, 22, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -12392, 10, -4 }, { -25745, 10, -4 }, { -1291, 10, -4 }, { -12928, 10, -4 }, { 536, 10, -3 }, { 9205, 10, -4 }, { 15925, 10, -4 }, { 2363, 10, -3 }, { -8176, 10, -4 }, { 20245, 10, -4 }, { 28106, 10, -4 }, { -18051, 10, -4 }, { -472, 10, -4 }, { -14141, 10, -4 }, { 30621, 10, -4 }, { 2595, 10, -3 }, { 26013, 10, -4 }, { 42828, 10, -4 }, { -31721, 10, -4 }, { -24016, 10, -4 }, { -41397, 10, -4 }, { -37552, 10, -4 }, { 24821, 10, -4 }, { 13532, 10, -4 }, { 30807, 10, -4 }, { 25261, 10, -4 }, { 11841, 10, -4 }, { 22261, 10, -4 }, { 2558, 10, -4 }, { 33644, 10, -4 }, { 26547, 10, -4 }, { 39608, 10, -4 }, { 28264, 10, -4 }, { 1883, 10, -3 }, { 3543, 10, -3 }, { 31445, 10, -4 }, { 15425, 10, -4 }, { 29607, 10, -4 }, { 49326, 10, -4 }, { 4447, 10, -3 }, { 45972, 10, -4 }, { -36102, 10, -4 }, { -21244, 10, -4 }, { -5194, 10, -3 }, { -45089, 10, -4 }, { -5427, 10, -4 }, { -22134, 10, -4 } }, y { { 23266, 10, -4 }, { 25837, 10, -4 }, { 31769, 10, -4 }, { 22126, 10, -4 }, { 3416, 10, -4 }, { -9555, 10, -4 }, { 13741, 10, -4 }, { -13295, 10, -4 }, { 6655, 10, -4 }, { 21518, 10, -4 }, { -24439, 10, -4 }, { -3064, 10, -4 }, { -19337, 10, -4 }, { -16255, 10, -4 }, { 32168, 10, -4 }, { 1222, 10, -3 }, { -20388, 10, -4 }, { -27926, 10, -4 }, { 18, 10, -4 }, { -25974, 10, -4 }, { -9764, 10, -4 }, { -22735, 10, -4 }, { 9182, 10, -4 }, { 20207, 10, -4 }, { -527, 10, -3 }, { -16895, 10, -4 }, { 26479, 10, -4 }, { -33536, 10, -4 }, { -29442, 10, -4 }, { 37846, 10, -4 }, { 39267, 10, -4 }, { 27649, 10, -4 }, { 18145, 10, -4 }, { 4644, 10, -4 }, { 7665, 10, -4 }, { -1118, 10, -3 }, { -1878, 10, -3 }, { -28242, 10, -4 }, { -19328, 10, -4 }, { -31139, 10, -4 }, { -36104, 10, -4 }, { 9086, 10, -4 }, { -36182, 10, -4 }, { -7358, 10, -4 }, { -30364, 10, -4 }, { 2668, 10, -3 }, { 22602, 10, -4 } }, z { { -5708, 10, -4 }, { -658, 10, -4 }, { -185, 10, -3 }, { -22714, 10, -4 }, { -563, 10, -4 }, { 2702, 10, -4 }, { -2999, 10, -4 }, { 3816, 10, -4 }, { -1533, 10, -4 }, { 9647, 10, -4 }, { -5941, 10, -4 }, { 758, 10, -4 }, { 501, 10, -3 }, { 4078, 10, -4 }, { 6014, 10, -4 }, { 20386, 10, -4 }, { -20553, 10, -4 }, { -3621, 10, -4 }, { -174, 10, -4 }, { 6368, 10, -4 }, { 2135, 10, -4 }, { 5399, 10, -4 }, { -7482, 10, -4 }, { -11511, 10, -4 }, { 254, 10, -3 }, { 14077, 10, -4 }, { 1458, 10, -3 }, { -4094, 10, -4 }, { 7689, 10, -4 }, { 14878, 10, -4 }, { -1258, 10, -4 }, { 1679, 10, -4 }, { 29337, 10, -4 }, { 2372, 10, -3 }, { 17425, 10, -4 }, { -22937, 10, -4 }, { -22811, 10, -4 }, { -27291, 10, -4 }, { -5579, 10, -4 }, { 6718, 10, -4 }, { -10193, 10, -4 }, { -3946, 10, -4 }, { 8916, 10, -4 }, { 1086, 10, -4 }, { 7122, 10, -4 }, { -28055, 10, -4 }, { -27249, 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 "042E15FD00000001" }, { 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 { 733698, 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 { 35565, 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 { "10906281 52 17827647160190639241", "10967382 1 18120374521530175043", "1100329 8 18123758547373994481", "11578080 2 17024563665410187934", "11680986 33 18339632369751777425", "12403259 226 18410009901353602698", "12839892 36 17837758286036273474", "13140716 1 18407761447788822947", "13149001 5 18195236720427420724", "13544592 271 17975130160698176643", "14022347 108 17749395888178031379", "14178342 30 17980765162064663219", "14223421 5 18411415141637987705", "14790565 3 17547304298047105024", "14863182 85 17977397357779863263", "15081414 286 18337113483834903201", "16945 1 18122626325633520267", "17357779 13 18337662032277801791", "17804303 29 18338522924028169619", "19591789 44 17401493641565609099", "19784866 170 18121499312924076785", "20028762 73 17047400843462251174", "20510252 161 17404865848070243280", "20600515 1 17834371451336486432", "20691752 17 17894633668930273851", "20905425 154 18411426128480673222", "22182313 1 18260821631678997239", "23184049 29 18335130973384529762", "2334 1 18263083378410398363", "23419403 2 17845353480559082938", "23559900 14 18411414007998678106", "23566358 2 18411140195523231124", "2748010 2 18335420209741781351", "3178227 256 17834131753518122913", "3250762 1 18411133619627815128", "350125 39 18337679603026010585", "352729 6 17110720069112358931", "5104073 3 18338527442956583043", "59755656 215 18410290341680772108", "7364860 26 18271812379658746306", "81228 2 18187086152626518705", "84936 31 17561083635426962710", "9709674 26 18411974767492547507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43988, 10, -2 }, { 638, 10, -2 }, { 439, 10, -2 }, { 135, 10, -2 }, { 143, 10, -2 }, { 126, 10, -2 }, { 4, 10, -1 }, { -35, 10, -1 }, { -69, 10, -2 }, { -249, 10, -2 }, { 53, 10, -2 }, { -79, 10, -2 }, { 28, 10, -2 }, { 231, 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 { 917346, 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 { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 { "21", "1 1.45", "13 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.15", "3 -0.65", "4 -0.98", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.42", "47 0.42", "5 -0.14", "6 -0.14", "7 0.14", "8 0.14", "9 -0.01" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 10 15 16 hydrophobe", "3 11 17 18 hydrophobe", "6 12 14 19 20 21 22 rings", "6 5 6 9 12 13 14 rings" } } }, count { heavy-atom 22, 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 } } }