PC-Compounds ::= { { id { id cid 53347948 }, 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 { 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, c, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 20, 12, 13, 38, 16, 21, 20, 22, 43, 7, 8, 12, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 14, 15, 16, 17, 18, 39, 20, 19, 40, 19, 41, 42, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, 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 { { -34276, 10, -4 }, { 28791, 10, -4 }, { -1194, 10, -3 }, { 15209, 10, -4 }, { 32783, 10, -4 }, { -29687, 10, -4 }, { -30721, 10, -4 }, { -42891, 10, -4 }, { -35652, 10, -4 }, { -47777, 10, -4 }, { -48811, 10, -4 }, { -25757, 10, -4 }, { -4529, 10, -4 }, { 9416, 10, -4 }, { -1138, 10, -3 }, { 16999, 10, -4 }, { 16513, 10, -4 }, { -4284, 10, -4 }, { 9662, 10, -4 }, { 26692, 10, -4 }, { 21998, 10, -4 }, { 3067, 10, -3 }, { 19978, 10, -4 }, { 37273, 10, -4 }, { 26544, 10, -4 }, { 35177, 10, -4 }, { -22035, 10, -4 }, { -20966, 10, -4 }, { -37556, 10, -4 }, { -50673, 10, -4 }, { -41703, 10, -4 }, { -36946, 10, -4 }, { -28053, 10, -4 }, { -4087, 10, -3 }, { -57551, 10, -4 }, { -51688, 10, -4 }, { -56752, 10, -4 }, { -6387, 10, -4 }, { -22134, 10, -4 }, { 27379, 10, -4 }, { -9604, 10, -4 }, { 15186, 10, -4 }, { 39261, 10, -4 }, { 13247, 10, -4 }, { 44036, 10, -4 }, { 24909, 10, -4 }, { 40273, 10, -4 } }, y { { 16636, 10, -4 }, { 17582, 10, -4 }, { 9333, 10, -4 }, { -1518, 10, -4 }, { -4529, 10, -4 }, { -6206, 10, -4 }, { -13898, 10, -4 }, { -6494, 10, -4 }, { -28175, 10, -4 }, { -20788, 10, -4 }, { -28458, 10, -4 }, { 7965, 10, -4 }, { 21142, 10, -4 }, { 20961, 10, -4 }, { 3308, 10, -3 }, { 8463, 10, -4 }, { 32719, 10, -4 }, { 4484, 10, -3 }, { 44658, 10, -4 }, { 7681, 10, -4 }, { -13581, 10, -4 }, { -15282, 10, -4 }, { -24289, 10, -4 }, { -27401, 10, -4 }, { -36444, 10, -4 }, { -37996, 10, -4 }, { -10942, 10, -4 }, { -14171, 10, -4 }, { -872, 10, -3 }, { -961, 10, -4 }, { -149, 10, -3 }, { -33167, 10, -4 }, { -33837, 10, -4 }, { -26009, 10, -4 }, { -20626, 10, -4 }, { -3884, 10, -3 }, { -24069, 10, -4 }, { 95, 10, -3 }, { 34091, 10, -4 }, { 32739, 10, -4 }, { 54143, 10, -4 }, { 53809, 10, -4 }, { -5714, 10, -4 }, { -23236, 10, -4 }, { -28674, 10, -4 }, { -44704, 10, -4 }, { -47458, 10, -4 } }, z { { -805, 10, -4 }, { 18697, 10, -4 }, { 399, 10, -4 }, { -7959, 10, -4 }, { 13671, 10, -4 }, { 3686, 10, -4 }, { -9495, 10, -4 }, { 11399, 10, -4 }, { -7285, 10, -4 }, { 13597, 10, -4 }, { 443, 10, -4 }, { 839, 10, -4 }, { -2025, 10, -4 }, { -2205, 10, -4 }, { -4285, 10, -4 }, { 15, 10, -3 }, { -4645, 10, -4 }, { -6726, 10, -4 }, { -6906, 10, -4 }, { 11837, 10, -4 }, { -5784, 10, -4 }, { 5006, 10, -4 }, { -14552, 10, -4 }, { 7133, 10, -4 }, { -12511, 10, -4 }, { -1673, 10, -4 }, { 9987, 10, -4 }, { -14507, 10, -4 }, { -16353, 10, -4 }, { 598, 10, -3 }, { 21088, 10, -4 }, { -16954, 10, -4 }, { -1758, 10, -4 }, { 20334, 10, -4 }, { 18548, 10, -4 }, { 2444, 10, -4 }, { -5722, 10, -4 }, { 1916, 10, -4 }, { -4314, 10, -4 }, { -4915, 10, -4 }, { -8492, 10, -4 }, { -8828, 10, -4 }, { 21405, 10, -4 }, { -23026, 10, -4 }, { 15541, 10, -4 }, { -19372, 10, -4 }, { -102, 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 "032E066C00000002" }, { 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 { 728835, 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 { "107951 10 16164722258863697113", "10940486 97 17613455346048804470", "12107183 9 18268168504410236537", "12156800 1 14435392842946833689", "12293681 25 18191279659799595309", "12553582 1 18410579512943283423", "12712778 12 17398374344332058946", "12788726 201 17973466316021530102", "12990986 174 18192714436506171530", "13140716 1 18340487759965200009", "13402501 40 17623283875381805151", "13785724 45 18267889232425129051", "138480 1 18410016571611497031", "14251757 5 17763479313458999870", "14844126 61 17901946335851124434", "14863182 85 18192716867631487628", "15250474 111 17839178859945398119", "15422964 175 18410569582968566237", "15927050 60 17256249774987853900", "16719943 64 16896521983817091670", "17974551 9 17058646244700531641", "19611394 137 17695045723438966634", "1979834 28 18270397329578789403", "20028762 73 17839465831836020174", "20739085 24 18340481296139685130", "20775530 9 18341333314250652443", "21133410 52 17981588675406101590", "21133410 58 18265316461443332863", "21133410 62 16535647497579537527", "21421861 104 18194416695670688385", "2255824 54 17977672227276181589", "22849339 104 17546464279562885198", "23559900 14 18411699919913936813", "44317340 157 10014486511288708059", "5265222 85 16969157934509564902", "5309563 4 18410011061142413679", "57527306 92 15337997653884522872", "613672 6 18336809927846170623", "6287921 2 18200602517602096975", "7097593 13 18343029925622696153", "9709674 26 17980748355994562908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50839, 10, -2 }, { 852, 10, -2 }, { 65, 10, -1 }, { 128, 10, -2 }, { 87, 10, -1 }, { 371, 10, -2 }, { -24, 10, -2 }, { -1032, 10, -2 }, { -245, 10, -2 }, { -296, 10, -2 }, { 212, 10, -2 }, { -44, 10, -2 }, { -41, 10, -2 }, { 82, 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 { 1110373, 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 { 2718, 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 { 2, 23, 1, 33, 44, 10, 6, 41, 14, 18, 24, 5, 37, 39, 29, 32, 20, 47, 9, 17, 13, 8, 45, 11, 12, 42, 35, 30, 16, 31, 28, 22, 43, 7, 21, 34, 40, 19, 4, 3, 36, 25, 27, 15, 26, 38, 46 } } } } }, 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 { "31", "1 -0.57", "12 0.57", "13 0.12", "14 0.09", "15 -0.15", "16 0.36", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "21 0.18", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.55", "38 0.37", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 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 { 52, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 13 14 15 17 18 19 rings", "6 21 22 23 24 25 26 rings", "6 4 5 16 20 21 22 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 26, 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 18 } } }