PC-Compounds ::= { { id { id cid 67509791 }, 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, 49, 50, 51 }, element { f, f, f, o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 29, 29, 29, 17, 28, 16, 21, 10, 16, 31, 21, 23, 47, 23, 27, 11, 12, 30, 13, 14, 32, 33, 34, 17, 35, 19, 36, 21, 24, 25, 37, 18, 20, 22, 26, 20, 38, 39, 23, 40, 41, 42, 43, 44, 45, 46, 27, 48, 49, 29, 50, 51 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 30, parity any, type tetrahedral } }, 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, 49, 50, 51 }, conformers { { x { { 39592, 10, -4 }, { 31994, 10, -4 }, { 51664, 10, -4 }, { 40441, 10, -4 }, { -24643, 10, -4 }, { -10663, 10, -4 }, { -7229, 10, -4 }, { -32797, 10, -4 }, { -48907, 10, -4 }, { 3506, 10, -4 }, { 15747, 10, -4 }, { 6574, 10, -4 }, { 22533, 10, -4 }, { 20248, 10, -4 }, { -20711, 10, -4 }, { -20785, 10, -4 }, { 33818, 10, -4 }, { -30404, 10, -4 }, { 31535, 10, -4 }, { 3832, 10, -3 }, { -20586, 10, -4 }, { -26916, 10, -4 }, { -36444, 10, -4 }, { -25747, 10, -4 }, { -6846, 10, -4 }, { -43133, 10, -4 }, { -51935, 10, -4 }, { 32723, 10, -4 }, { 39052, 10, -4 }, { -108, 10, -4 }, { -4616, 10, -4 }, { 9409, 10, -4 }, { 14752, 10, -4 }, { -2214, 10, -4 }, { 19, 10, -1 }, { 15073, 10, -4 }, { -275, 10, -2 }, { 35041, 10, -4 }, { 47105, 10, -4 }, { -1718, 10, -3 }, { -26097, 10, -4 }, { -35831, 10, -4 }, { -19269, 10, -4 }, { -3087, 10, -4 }, { -7144, 10, -4 }, { 389, 10, -4 }, { -40198, 10, -4 }, { -46248, 10, -4 }, { -6198, 10, -3 }, { 22469, 10, -4 }, { 32484, 10, -4 } }, y { { 27602, 10, -4 }, { 30489, 10, -4 }, { 21499, 10, -4 }, { 8, 10, -3 }, { -37646, 10, -4 }, { 18807, 10, -4 }, { -22606, 10, -4 }, { 21039, 10, -4 }, { 5388, 10, -4 }, { -32182, 10, -4 }, { -2585, 10, -3 }, { -38825, 10, -4 }, { -15674, 10, -4 }, { -30195, 10, -4 }, { 40743, 10, -4 }, { -25996, 10, -4 }, { -9841, 10, -4 }, { -15254, 10, -4 }, { -24364, 10, -4 }, { -14186, 10, -4 }, { 25577, 10, -4 }, { -2143, 10, -4 }, { 7725, 10, -4 }, { 44002, 10, -4 }, { 46752, 10, -4 }, { -18056, 10, -4 }, { -7476, 10, -4 }, { 8464, 10, -4 }, { 22127, 10, -4 }, { -40104, 10, -4 }, { -13191, 10, -4 }, { -31522, 10, -4 }, { -46051, 10, -4 }, { -4417, 10, -3 }, { -12611, 10, -4 }, { -38109, 10, -4 }, { 45299, 10, -4 }, { -27746, 10, -4 }, { -968, 10, -3 }, { -389, 10, -4 }, { 54824, 10, -4 }, { 40017, 10, -4 }, { 39585, 10, -4 }, { 44238, 10, -4 }, { 57663, 10, -4 }, { 42967, 10, -4 }, { 27833, 10, -4 }, { -28132, 10, -4 }, { -9127, 10, -4 }, { 9741, 10, -4 }, { 41, 10, -2 } }, z { { 739, 10, -4 }, { -19504, 10, -4 }, { -16369, 10, -4 }, { -2485, 10, -4 }, { 222, 10, -4 }, { 7974, 10, -4 }, { -264, 10, -3 }, { 536, 10, -4 }, { -7275, 10, -4 }, { -1241, 10, -4 }, { 5015, 10, -4 }, { -14646, 10, -4 }, { -1692, 10, -4 }, { 17483, 10, -4 }, { 7595, 10, -4 }, { -1809, 10, -4 }, { 4069, 10, -4 }, { -3679, 10, -4 }, { 23243, 10, -4 }, { 16537, 10, -4 }, { 5441, 10, -4 }, { -631, 10, -4 }, { -2588, 10, -4 }, { 21645, 10, -4 }, { 5383, 10, -4 }, { -8523, 10, -4 }, { -10127, 10, -4 }, { -11071, 10, -4 }, { -11601, 10, -4 }, { 5444, 10, -4 }, { -5374, 10, -4 }, { -22307, 10, -4 }, { -13688, 10, -4 }, { -18425, 10, -4 }, { -11494, 10, -4 }, { 22837, 10, -4 }, { 277, 10, -4 }, { 32951, 10, -4 }, { 21074, 10, -4 }, { 3563, 10, -4 }, { 23271, 10, -4 }, { 23192, 10, -4 }, { 29298, 10, -4 }, { -4594, 10, -4 }, { 6249, 10, -4 }, { 12688, 10, -4 }, { -1042, 10, -4 }, { -11062, 10, -4 }, { -13883, 10, -4 }, { -738, 10, -3 }, { -21115, 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 "04061E1F00000001" }, { 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 { 80056, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10670039 82 18270120102467503214", "11059048 146 18197796422077962848", "11513181 2 17915456086745768607", "12788726 201 18343867710312219193", "12978246 48 18122624959707631753", "13583140 156 17459195071072370803", "14117953 113 17759792646348720949", "14363568 33 17906178704557856891", "14647877 51 17116920769279881944", "14931854 50 18338518658898701293", "15351339 4 18046619285849863104", "15420108 30 18192994808351299568", "15927050 60 17261022746542594951", "19319366 153 18043805596808219018", "20531524 4 16825031248500919060", "20715895 44 17830154824233493749", "20764821 26 18197754743809839721", "23558518 356 18123751942299855459", "23559900 14 18129097814561934223", "245318 6 17822865289284118990", "38570 142 17895486924893837630", "474144 1 18187352260189197352", "5047190 69 17909825772027942904", "5895379 119 18268708299488498434", "6371009 1 18266723710721930467", "9980921 221 18048912786197813132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54243, 10, -2 }, { 1002, 10, -2 }, { 697, 10, -2 }, { 169, 10, -2 }, { 47, 10, -2 }, { 501, 10, -2 }, { -44, 10, -2 }, { 252, 10, -2 }, { 118, 10, -2 }, { 139, 10, -2 }, { -36, 10, -2 }, { -172, 10, -2 }, { 59, 10, -2 }, { -497, 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 { 1138674, 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 { 3072, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 107, 183, 10, 94, 150, 101, 45, 56, 113, 203, 174, 140, 196, 161, 195, 146, 159, 44, 135, 97, 122, 53, 67, 16, 129, 39, 7, 18, 142, 103, 116, 198, 163, 72, 164, 83, 143, 178, 192, 61, 137, 149, 78, 124, 152, 190, 117, 28, 167, 75, 66, 193, 168, 114, 155, 189, 105, 179, 186, 85, 77, 120, 86, 123, 50, 133, 91, 31, 65, 47, 109, 52, 156, 36, 92, 79, 17, 82, 147, 160, 141, 51, 201, 200, 187, 175, 181, 71, 23, 5, 130, 153, 188, 89, 70, 169, 60, 185, 119, 100, 132, 199, 162, 144, 88, 37, 165, 29, 154, 35, 6, 158, 55, 13, 194, 19, 27, 145, 126, 191, 14, 68, 84, 33, 180, 172, 151, 125, 127, 57, 15, 8, 63, 90, 25, 48, 99, 112, 110, 166, 128, 69, 59, 73, 138, 12, 131, 30, 98, 171, 121, 134, 96, 136, 173, 64, 108, 81, 41, 170, 24, 54, 76, 40, 74, 184, 46, 49, 22, 148, 80, 102, 115, 182, 2, 157, 26, 43, 38, 4, 32, 62, 3, 118, 106, 139, 11, 9, 58, 111, 177, 104, 202, 93, 21, 95, 87, 197, 176, 20, 34 } } } } }, 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 { "35", "1 -0.34", "10 0.44", "11 -0.14", "13 -0.15", "14 -0.15", "15 0.06", "16 0.54", "17 0.08", "18 0.09", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.57", "22 -0.15", "23 0.43", "26 -0.15", "27 0.16", "28 0.28", "29 1.02", "3 -0.34", "31 0.37", "35 0.15", "36 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.55", "9 -0.62" } }, { 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 { 1, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 15 24 25 hydrophobe", "6 11 13 14 17 19 20 rings", "6 9 18 22 23 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }