PC-Compounds ::= { { id { id cid 62931418 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 10, 13, 11, 32, 11, 10, 12, 6, 7, 8, 9, 10, 19, 20, 11, 21, 22, 23, 24, 25, 26, 27, 28, 13, 14, 15, 16, 29, 17, 30, 17, 18, 31, 33, 34, 35 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 1329, 10, -4 }, { -35755, 10, -4 }, { -37312, 10, -4 }, { 7001, 10, -4 }, { -26161, 10, -4 }, { -16702, 10, -4 }, { -27913, 10, -4 }, { -39889, 10, -4 }, { -20727, 10, -4 }, { -2638, 10, -4 }, { -34087, 10, -4 }, { 18588, 10, -4 }, { 17449, 10, -4 }, { 31045, 10, -4 }, { 28305, 10, -4 }, { 41896, 10, -4 }, { 40521, 10, -4 }, { 5505, 10, -3 }, { -15769, 10, -4 }, { -21386, 10, -4 }, { -18215, 10, -4 }, { -34384, 10, -4 }, { -38992, 10, -4 }, { -47073, 10, -4 }, { -44209, 10, -4 }, { -27863, 10, -4 }, { -18862, 10, -4 }, { -11347, 10, -4 }, { 32103, 10, -4 }, { 27305, 10, -4 }, { 48984, 10, -4 }, { -39757, 10, -4 }, { 61072, 10, -4 }, { 53719, 10, -4 }, { 60617, 10, -4 } }, y { { -11936, 10, -4 }, { -22785, 10, -4 }, { -1457, 10, -3 }, { 12505, 10, -4 }, { 11699, 10, -4 }, { 9185, 10, -4 }, { -625, 10, -4 }, { 16275, 10, -4 }, { 23282, 10, -4 }, { 4596, 10, -4 }, { -13061, 10, -4 }, { 5115, 10, -4 }, { -8542, 10, -4 }, { 10125, 10, -4 }, { -17332, 10, -4 }, { 1431, 10, -4 }, { -12116, 10, -4 }, { 6755, 10, -4 }, { 18544, 10, -4 }, { 2142, 10, -4 }, { -3531, 10, -4 }, { 2197, 10, -4 }, { 25778, 10, -4 }, { 1777, 10, -3 }, { 9042, 10, -4 }, { 26019, 10, -4 }, { 32237, 10, -4 }, { 20557, 10, -4 }, { 20718, 10, -4 }, { -27919, 10, -4 }, { -18855, 10, -4 }, { -30885, 10, -4 }, { 9858, 10, -4 }, { 15362, 10, -4 }, { -805, 10, -4 } }, z { { -9839, 10, -4 }, { 13579, 10, -4 }, { -748, 10, -3 }, { -3862, 10, -4 }, { 1063, 10, -4 }, { -11066, 10, -4 }, { 10324, 10, -4 }, { -4368, 10, -4 }, { 9754, 10, -4 }, { -7966, 10, -4 }, { 4207, 10, -4 }, { -1974, 10, -4 }, { -4751, 10, -4 }, { 2389, 10, -4 }, { -3318, 10, -4 }, { 3836, 10, -4 }, { 1015, 10, -4 }, { 8456, 10, -4 }, { -16765, 10, -4 }, { -18055, 10, -4 }, { 14536, 10, -4 }, { 18741, 10, -4 }, { -9762, 10, -4 }, { 3771, 10, -4 }, { -11344, 10, -4 }, { 17612, 10, -4 }, { 3719, 10, -4 }, { 14705, 10, -4 }, { 4573, 10, -4 }, { -5507, 10, -4 }, { 2132, 10, -4 }, { 9756, 10, -4 }, { -142, 10, -4 }, { 15099, 10, -4 }, { 14097, 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 "03C041DA00000001" }, { 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 { 379276, 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 { 35652, 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 { "10366900 7 17917421004313368657", "11045977 3 18411135801629164690", "11132069 177 18260833656938507988", "11370993 144 18058182626042408027", "11552529 35 18202001053416587963", "12251169 10 18337959995459829629", "12346177 29 17967249776341621557", "12403259 118 18335692867367170996", "12500047 106 18042683906079726053", "12507557 5 18413384345752625392", "12507560 40 18343023267938188182", "12596602 18 18188474857783512056", "12633257 1 18122064199981608322", "12892183 10 18342737412474552690", "13214271 11 18412820278838441612", "13583140 156 18131061649681763976", "13675066 3 18059852840477294380", "13693222 15 18340495538214328379", "14178342 30 18336277734100412241", "14289901 80 18342458140531221978", "14341114 176 18340775853375919400", "14787075 74 18264488558633890952", "15099037 37 18335422387099900167", "15196674 1 18412823564952510070", "15375358 24 18338795594305930541", "15788980 27 14417850332799623534", "18186145 218 9799692588788838414", "19050596 39 18409736165918236001", "19862831 5 7781520312945582654", "200 152 18272921739883519445", "20261772 1 18130509746437222518", "20279233 1 18261394399379121909", "20645477 70 17916577614660162062", "21065199 12 18341334413925420730", "22485316 2 18114179692477658192", "22854114 59 18272369784782696290", "22959321 60 18272083894758908024", "23402539 116 14273730729576463524", "23559900 14 18336545993858450414", "24859131 72 18408888455570309159", "26918003 58 18410849924247899624", "5104073 3 18411976923998576138", "5283173 99 18335968780551060061", "5924683 9 18412822508506723075", "90127 26 17632019646126651000", "9709674 26 18128540366582288679", "9882013 296 18412265060068680922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35756, 10, -2 }, { 965, 10, -2 }, { 217, 10, -2 }, { 11, 10, -1 }, { 552, 10, -2 }, { 25, 10, -2 }, { -8, 10, -2 }, { 13, 10, -2 }, { -26, 10, -1 }, { -171, 10, -2 }, { -36, 10, -2 }, { -64, 10, -2 }, { 12, 10, -2 }, { 83, 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 { 738691, 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 { 2081, 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, 62, 55, 58, 54, 48, 53, 37, 80, 31, 10, 42, 57, 67, 43, 39, 73, 70, 28, 45, 29, 20, 52, 50, 34, 59, 9, 32, 18, 41, 75, 40, 72, 51, 49, 56, 63, 65, 68, 64, 66, 60, 15, 69, 74, 61, 4, 77, 79, 23, 46, 24, 71, 14, 26, 2, 35, 11, 30, 38, 44, 33, 25, 17, 47, 8, 16, 6, 76, 27, 12, 7, 13, 5, 3, 78, 19, 36, 22, 21 } } } } }, 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 { "19", "1 -0.08", "10 0.2", "11 0.66", "12 0.23", "13 0.04", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.14", "2 -0.65", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "4 -0.57", "6 0.18", "7 0.06" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 11 anion", "3 5 8 9 hydrophobe", "5 1 4 10 12 13 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 2 } } }