PC-Compounds ::= { { id { id cid 69018410 }, 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 }, element { br, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 24, 7, 13, 37, 13, 18, 15, 18, 18, 41, 42, 23, 25, 8, 9, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 16, 19, 17, 38, 20, 21, 20, 39, 40, 22, 23, 24, 43, 44, 25, 45 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 44058, 10, -4 }, { -19355, 10, -4 }, { -29971, 10, -4 }, { -17043, 10, -4 }, { -40463, 10, -4 }, { 54269, 10, -4 }, { -31953, 10, -4 }, { -29633, 10, -4 }, { -38761, 10, -4 }, { -22529, 10, -4 }, { -31632, 10, -4 }, { -29717, 10, -4 }, { -18404, 10, -4 }, { -5853, 10, -4 }, { -568, 10, -3 }, { 6092, 10, -4 }, { 18321, 10, -4 }, { -2857, 10, -3 }, { 6699, 10, -4 }, { 18621, 10, -4 }, { 30648, 10, -4 }, { 31071, 10, -4 }, { 42417, 10, -4 }, { 43078, 10, -4 }, { 5429, 10, -3 }, { -38537, 10, -4 }, { -39333, 10, -4 }, { -23809, 10, -4 }, { -39557, 10, -4 }, { -49044, 10, -4 }, { -12169, 10, -4 }, { -2203, 10, -3 }, { -37451, 10, -4 }, { -21879, 10, -4 }, { -39503, 10, -4 }, { -24018, 10, -4 }, { -11947, 10, -4 }, { 5899, 10, -4 }, { 7197, 10, -4 }, { 27876, 10, -4 }, { -3993, 10, -3 }, { -49366, 10, -4 }, { 22273, 10, -4 }, { 42966, 10, -4 }, { 63964, 10, -4 } }, y { { 34967, 10, -4 }, { 7075, 10, -4 }, { -13327, 10, -4 }, { -33158, 10, -4 }, { -34006, 10, -4 }, { -3182, 10, -4 }, { 1398, 10, -3 }, { 27006, 10, -4 }, { 16565, 10, -4 }, { 37656, 10, -4 }, { 27259, 10, -4 }, { 40164, 10, -4 }, { -6468, 10, -4 }, { -12213, 10, -4 }, { -26007, 10, -4 }, { -4837, 10, -4 }, { -11193, 10, -4 }, { -26431, 10, -4 }, { -32114, 10, -4 }, { -24847, 10, -4 }, { -3661, 10, -4 }, { 978, 10, -3 }, { -9625, 10, -4 }, { 16747, 10, -4 }, { 9871, 10, -4 }, { 7751, 10, -4 }, { 30988, 10, -4 }, { 2506, 10, -3 }, { 7391, 10, -4 }, { 19924, 10, -4 }, { 34647, 10, -4 }, { 47005, 10, -4 }, { 2935, 10, -3 }, { 23506, 10, -4 }, { 4471, 10, -3 }, { 47352, 10, -4 }, { 1289, 10, -3 }, { 5712, 10, -4 }, { -42779, 10, -4 }, { -3024, 10, -3 }, { -43915, 10, -4 }, { -29425, 10, -4 }, { 14996, 10, -4 }, { -19978, 10, -4 }, { 1473, 10, -3 } }, z { { 7077, 10, -4 }, { -5237, 10, -4 }, { -1959, 10, -4 }, { 2546, 10, -4 }, { 1373, 10, -4 }, { -5484, 10, -4 }, { -7265, 10, -4 }, { -14989, 10, -4 }, { 6214, 10, -4 }, { -663, 10, -3 }, { 14493, 10, -4 }, { 6587, 10, -4 }, { -2607, 10, -4 }, { -802, 10, -4 }, { 183, 10, -3 }, { -1526, 10, -4 }, { 377, 10, -4 }, { 611, 10, -4 }, { 3694, 10, -4 }, { 2989, 10, -4 }, { -345, 10, -4 }, { 3194, 10, -4 }, { -4581, 10, -4 }, { 2399, 10, -4 }, { -1961, 10, -4 }, { -13458, 10, -4 }, { -18232, 10, -4 }, { -24077, 10, -4 }, { 12151, 10, -4 }, { 4339, 10, -4 }, { -468, 10, -3 }, { -12333, 10, -4 }, { 23543, 10, -4 }, { 17819, 10, -4 }, { 4609, 10, -4 }, { 12581, 10, -4 }, { -1503, 10, -4 }, { -4059, 10, -4 }, { 581, 10, -3 }, { 4819, 10, -4 }, { 3287, 10, -4 }, { -1, 10, -4 }, { 6878, 10, -4 }, { -7796, 10, -4 }, { -281, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041D232A00000003" }, { 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 { 800744, 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 { 45703, 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 { "10006869 2 18409440372312247739", "10411042 1 17904766931095808467", "10670039 82 18118414062724391996", "1100329 8 18048875187405347442", "12107183 9 18045769110428390914", "12173636 292 18337104674466933742", "12293681 160 18191281936617987247", "12390115 104 18338813246716423534", "12788726 201 18189608513530917730", "12978246 48 18264766554386918360", "13140716 1 18118407241683121323", "13583140 156 16807572751913269971", "138480 1 16824741462571755095", "13965767 371 17823689768581241564", "14251764 38 18343020017112558412", "14466204 15 17038653678711928859", "14713325 29 18409455790653782443", "14790565 3 17906742405756073020", "14848178 96 18266733589458227028", "151778 21 17978231560666803129", "15961568 22 17832986418773170908", "17844677 252 18339931527741523622", "19611394 137 16672466296833622570", "20398071 114 18411409601405106008", "20510252 161 18339358690087903195", "21279426 13 18340774728954532606", "21860390 5 17480007606230614974", "221357 26 18200032975110993374", "22182937 141 18412547595675538401", "23559900 14 18272088246062549398", "23845131 108 18119256056697122729", "283562 15 18336261349006439123", "350125 39 18410298050698422139", "469060 322 18263096564065168003", "474 4 17763457314878849177", "5048184 11 18266177236252656504", "5104073 3 18335135402171058714", "5252454 2 18189340078401731276", "6004065 56 17619903294224401759", "633830 44 17696753260025649397", "6371009 1 18121474908935932720", "7808743 9 18409449159287333904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49553, 10, -2 }, { 1033, 10, -2 }, { 573, 10, -2 }, { 94, 10, -2 }, { 1036, 10, -2 }, { 152, 10, -2 }, { -1, 10, -2 }, { 645, 10, -2 }, { -11, 10, -2 }, { -482, 10, -2 }, { 89, 10, -2 }, { -57, 10, -2 }, { 72, 10, -2 }, { 63, 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 { 1072177, 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 { 2755, 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 { 3, 28, 31, 24, 21, 32, 20, 12, 33, 23, 13, 7, 11, 29, 30, 19, 15, 10, 6, 27, 9, 22, 17, 2, 18, 5, 8, 1, 4, 14, 16, 25, 26 } } } } }, 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 { "26", "1 -0.11", "13 0.41", "15 0.31", "16 -0.15", "18 0.72", "19 -0.15", "2 -0.87", "20 -0.15", "22 -0.15", "23 0.16", "24 0.11", "25 0.16", "3 -0.62", "37 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "5 -0.9", "6 -0.62", "7 0.37" } }, { 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 { 42, 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 { "9", "1 1 hydrophobe", "1 2 donor", "1 5 donor", "1 6 acceptor", "4 3 4 5 18 cation", "6 14 15 16 17 19 20 rings", "6 3 4 13 14 15 18 rings", "6 6 21 22 23 24 25 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 9 } } }