PC-Compounds ::= { { id { id cid 17297684 }, 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 }, element { cl, s, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 20, 13, 18, 14, 22, 8, 13, 27, 12, 13, 30, 8, 9, 23, 24, 25, 26, 10, 11, 15, 28, 16, 29, 14, 17, 19, 18, 31, 18, 32, 20, 33, 21, 34, 21, 35, 36, 37, 38 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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, 36, 37, 38 }, conformers { { x { { -59036, 10, -4 }, { -6752, 10, -4 }, { 64206, 10, -4 }, { -22088, 10, -4 }, { 7704, 10, -4 }, { -13283, 10, -4 }, { 18886, 10, -4 }, { 12039, 10, -4 }, { 30914, 10, -4 }, { 43493, 10, -4 }, { 29583, 10, -4 }, { -26412, 10, -4 }, { -4554, 10, -4 }, { -30534, 10, -4 }, { 54739, 10, -4 }, { 40829, 10, -4 }, { -35225, 10, -4 }, { 53407, 10, -4 }, { -4347, 10, -3 }, { -48159, 10, -4 }, { -52283, 10, -4 }, { -14006, 10, -4 }, { 21715, 10, -4 }, { 11744, 10, -4 }, { 3665, 10, -4 }, { 19123, 10, -4 }, { 1434, 10, -3 }, { 4466, 10, -3 }, { 19854, 10, -4 }, { -8893, 10, -4 }, { 64532, 10, -4 }, { 39798, 10, -4 }, { -3259, 10, -3 }, { -46755, 10, -4 }, { -62332, 10, -4 }, { -7818, 10, -4 }, { -2028, 10, -3 }, { -7427, 10, -4 } }, y { { -2167, 10, -3 }, { -26849, 10, -4 }, { -7704, 10, -4 }, { 2367, 10, -3 }, { -11287, 10, -4 }, { -2154, 10, -4 }, { 10724, 10, -4 }, { -99, 10, -4 }, { 5838, 10, -4 }, { 6497, 10, -4 }, { 602, 10, -4 }, { 174, 10, -4 }, { -12851, 10, -4 }, { 1304, 10, -3 }, { 1923, 10, -4 }, { -3972, 10, -4 }, { -1056, 10, -3 }, { -3311, 10, -4 }, { 1517, 10, -3 }, { -8429, 10, -4 }, { 4436, 10, -4 }, { 26815, 10, -4 }, { 19068, 10, -4 }, { 14963, 10, -4 }, { 4107, 10, -4 }, { -4087, 10, -4 }, { -18897, 10, -4 }, { 10533, 10, -4 }, { 65, 10, -4 }, { 6463, 10, -4 }, { 2429, 10, -4 }, { -8041, 10, -4 }, { -20553, 10, -4 }, { 25166, 10, -4 }, { 6245, 10, -4 }, { 18255, 10, -4 }, { 29901, 10, -4 }, { 35123, 10, -4 } }, z { { -4854, 10, -4 }, { -2997, 10, -4 }, { -15645, 10, -4 }, { 516, 10, -4 }, { 1253, 10, -3 }, { 7646, 10, -4 }, { 12024, 10, -4 }, { 20463, 10, -4 }, { 4682, 10, -4 }, { 10675, 10, -4 }, { -8179, 10, -4 }, { 28, 10, -2 }, { 6024, 10, -4 }, { -674, 10, -4 }, { 381, 10, -3 }, { -15045, 10, -4 }, { 1508, 10, -4 }, { -9052, 10, -4 }, { -5441, 10, -4 }, { -3258, 10, -4 }, { -6733, 10, -4 }, { -10802, 10, -4 }, { 1857, 10, -3 }, { 4851, 10, -4 }, { 26116, 10, -4 }, { 27821, 10, -4 }, { 11418, 10, -4 }, { 20698, 10, -4 }, { -12991, 10, -4 }, { 10742, 10, -4 }, { 8474, 10, -4 }, { -25061, 10, -4 }, { 4796, 10, -4 }, { -8158, 10, -4 }, { -10459, 10, -4 }, { -13678, 10, -4 }, { -19224, 10, -4 }, { -811, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0107F11400000001" }, { 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 { 727583, 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 { 30489, 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 { "10498660 4 18261384521186683317", "10670039 82 18114180804937563180", "11578080 2 16952516989310982439", "12166972 35 17313668256179292981", "12236239 1 17385438821673781128", "12596602 18 16298397876386858176", "12916748 109 18408884061823702658", "12954195 1 18272375213500331737", "13402501 40 18202846560588405166", "13631057 29 16154282753199840483", "13668630 136 17275111617788736822", "13782708 43 17988921197290231086", "14251757 17 17988649523866246030", "14251764 30 17274536646290470751", "14955137 171 18196942278470023963", "15142383 8 14979687580612148787", "15183329 4 17968102967817326422", "15575132 122 17531242825282214517", "19784866 170 11458422440390517466", "200 152 15913333472828066322", "20567600 247 15841260528271256239", "20645477 70 17132123446469345798", "21267235 1 18335984268408448051", "21857420 4 16546889939200059958", "22122407 14 15430043132143388349", "221357 26 18202561769765294016", "2297311 6 18411702106252679123", "23366157 5 17753600244538990619", "23402539 116 18410287034365842391", "23557571 272 18413388756794281939", "23559900 14 18131062779184329584", "46194498 28 18201435930494609840", "474 4 16587743118521273392", "59755656 215 18413106139045521575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43536, 10, -2 }, { 1423, 10, -2 }, { 231, 10, -2 }, { 141, 10, -2 }, { 55, 10, -1 }, { 16, 10, -2 }, { 15, 10, -2 }, { -251, 10, -2 }, { -504, 10, -2 }, { -304, 10, -2 }, { -5, 10, -1 }, { 172, 10, -2 }, { 1, 10, -2 }, { 93, 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 { 893803, 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 { 2554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 32, 118, 47, 108, 64, 88, 72, 6, 69, 138, 119, 46, 105, 114, 89, 10, 146, 59, 9, 154, 14, 18, 99, 58, 128, 40, 98, 75, 73, 125, 71, 106, 122, 91, 121, 115, 92, 62, 107, 60, 141, 11, 139, 133, 110, 2, 77, 144, 100, 37, 81, 130, 57, 50, 135, 117, 4, 45, 102, 94, 132, 126, 16, 101, 66, 23, 61, 104, 109, 93, 90, 5, 56, 137, 113, 120, 82, 136, 149, 76, 29, 85, 24, 44, 53, 55, 151, 142, 124, 8, 153, 20, 79, 49, 80, 54, 22, 129, 31, 96, 63, 84, 52, 65, 131, 134, 148, 34, 12, 74, 112, 25, 145, 147, 140, 48, 150, 127, 33, 21, 123, 13, 27, 97, 26, 95, 152, 51, 68, 78, 3, 43, 28, 17, 116, 15, 87, 42, 67, 19, 7, 36, 35, 111, 83, 143, 41, 103, 38, 70, 30, 39 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 0.12", "13 0.5", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.38", "20 0.18", "21 -0.15", "22 0.28", "27 0.37", "28 0.15", "29 0.15", "3 -0.19", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.36", "5 -0.73", "6 -0.55", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 7, 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 12 14 17 19 20 21 rings", "6 9 10 11 15 16 18 rings" } } }, count { heavy-atom 22, 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 3 } } }