PC-Compounds ::= { { id { id cid 21377387 }, 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 { br, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 10, 11, 13, 7, 10, 11, 11, 13, 27, 8, 12, 15, 16, 10, 13, 14, 18, 25, 17, 26, 19, 28, 29, 30, 31, 20, 21, 19, 32, 33, 22, 34, 23, 35, 24, 36, 24, 37 }, order { single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 13, right 14, rtop 26, rbottom 17, 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 { { 75296, 10, -4 }, { -11215, 10, -4 }, { -2384, 10, -3 }, { 20542, 10, -4 }, { -18514, 10, -4 }, { -2015, 10, -4 }, { -32466, 10, -4 }, { -3744, 10, -3 }, { 526, 10, -3 }, { -8834, 10, -4 }, { -15557, 10, -4 }, { -40954, 10, -4 }, { 8944, 10, -4 }, { 15123, 10, -4 }, { -50898, 10, -4 }, { -28582, 10, -4 }, { 29509, 10, -4 }, { -54413, 10, -4 }, { -59386, 10, -4 }, { 369, 10, -2 }, { 35766, 10, -4 }, { 5055, 10, -3 }, { 49417, 10, -4 }, { 56808, 10, -4 }, { -37223, 10, -4 }, { 12956, 10, -4 }, { 84, 10, -4 }, { -54907, 10, -4 }, { -24028, 10, -4 }, { -2081, 10, -3 }, { -34406, 10, -4 }, { -61017, 10, -4 }, { -69863, 10, -4 }, { 32161, 10, -4 }, { 30136, 10, -4 }, { 56165, 10, -4 }, { 54139, 10, -4 } }, y { { -142, 10, -3 }, { 16685, 10, -4 }, { -25759, 10, -4 }, { -16583, 10, -4 }, { -4176, 10, -4 }, { -20867, 10, -4 }, { -331, 10, -4 }, { 10178, 10, -4 }, { 1155, 10, -4 }, { 5566, 10, -4 }, { -17477, 10, -4 }, { -7289, 10, -4 }, { -12714, 10, -4 }, { 10092, 10, -4 }, { 13731, 10, -4 }, { 17804, 10, -4 }, { 7328, 10, -4 }, { -3737, 10, -4 }, { 6774, 10, -4 }, { 3461, 10, -4 }, { 8594, 10, -4 }, { 86, 10, -3 }, { 5996, 10, -4 }, { 2129, 10, -4 }, { -15445, 10, -4 }, { 20434, 10, -4 }, { -30467, 10, -4 }, { 21914, 10, -4 }, { 26366, 10, -4 }, { 11539, 10, -4 }, { 21713, 10, -4 }, { -914, 10, -3 }, { 9546, 10, -4 }, { 2434, 10, -4 }, { 11604, 10, -4 }, { -215, 10, -3 }, { 7027, 10, -4 } }, z { { -1851, 10, -4 }, { 8473, 10, -4 }, { -7546, 10, -4 }, { -2623, 10, -4 }, { 379, 10, -4 }, { -3664, 10, -4 }, { 117, 10, -3 }, { -6538, 10, -4 }, { 1892, 10, -4 }, { 3758, 10, -4 }, { -3637, 10, -4 }, { 9779, 10, -4 }, { -1583, 10, -4 }, { 3562, 10, -4 }, { -5635, 10, -4 }, { -15849, 10, -4 }, { 2266, 10, -4 }, { 10681, 10, -4 }, { 2975, 10, -4 }, { 13445, 10, -4 }, { -10136, 10, -4 }, { 12221, 10, -4 }, { -11359, 10, -4 }, { -18, 10, -3 }, { 15921, 10, -4 }, { 6141, 10, -4 }, { -6268, 10, -4 }, { -11559, 10, -4 }, { -10799, 10, -4 }, { -20333, 10, -4 }, { -2428, 10, -3 }, { 174, 10, -2 }, { 3689, 10, -4 }, { 23177, 10, -4 }, { -18938, 10, -4 }, { 21028, 10, -4 }, { -21095, 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 "0146316B00000001" }, { 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 { 931368, 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 { 40597, 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 { "10 15 18334569188163947952", "10165383 225 18341614798529109785", "11089746 13 16773797000190543290", "11315181 36 16343702162008456536", "11524674 6 17989487433167908295", "11578080 2 14997383047866928911", "11646440 116 17917438643654395913", "11796584 16 18272934947430804494", "12107183 9 16375761515708739464", "12166972 35 18113623395803846196", "12236239 1 17967533489328719560", "12403259 415 18412254047783564424", "12403814 3 18114177549731972485", "12596602 18 16153710933574579281", "12616971 3 18040996289080525094", "13140716 1 18127687342980099561", "13533116 47 17703229508341945734", "13583140 156 17095786760039633391", "14251752 14 18334857204380624412", "14251764 18 16805040727396369104", "14341114 176 16950286208355235869", "14856354 85 17095815394349686979", "15183329 4 17988646268634599762", "15788980 27 18334573555675773280", "15849732 13 18187086157422646116", "15927050 60 18335138700274445074", "1601671 61 18409448085524462756", "18222031 100 11530482233319715018", "200 152 15123512514660665472", "20645477 56 18411414016583273047", "21033648 29 18270382941454691633", "21236236 1 18201152273780001655", "21279426 13 18128542552820908084", "22182313 1 18337391513693740655", "23198884 109 15841551873251351071", "23402539 116 17988638614248510964", "23536379 177 17312820468147719744", "23559900 14 17988638653705187136", "23569914 152 16334421974759801717", "23569914 2 16086107576873399205", "23569943 247 16843624681463366198", "3004659 81 18335141995230512020", "335352 9 18343584062018539060", "350125 39 18410856525823383226", "3545911 37 18342176661512894302", "4073 2 15410602731909628540", "4325135 7 17821449058468105373", "5104073 3 18198054975172593522", "5283173 99 11599733843946452547", "5385378 56 18270972232410799539", "542803 24 17748825224368205568", "59755656 215 18272092656698180254", "59755656 520 17918272056341199535", "7226269 152 18131350812760756584", "8272917 22 17386000625329922722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47228, 10, -2 }, { 1575, 10, -2 }, { 179, 10, -2 }, { 115, 10, -2 }, { 1211, 10, -2 }, { 67, 10, -2 }, { -4, 10, -2 }, { -274, 10, -2 }, { -95, 10, -2 }, { -161, 10, -2 }, { 59, 10, -2 }, { 15, 10, -2 }, { -16, 10, -2 }, { 33, 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 { 1021981, 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 { 2634, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.69", "12 -0.15", "13 0.62", "14 -0.18", "15 -0.15", "16 0.14", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.03" } }, { 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 { 24, 10, -1 } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 17 20 21 22 23 24 rings", "6 5 6 9 10 11 13 rings", "6 7 8 12 15 18 19 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 3 } } }