PC-Compounds ::= { { id { id cid 53465488 }, 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, 52, 53, 54, 55, 56 }, element { s, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 11, 7, 8, 21, 24, 48, 25, 26, 27, 9, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 12, 13, 14, 15, 16, 36, 18, 19, 17, 37, 17, 38, 39, 22, 40, 23, 41, 21, 22, 23, 42, 43, 44, 45, 25, 46, 47, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -23788, 10, -4 }, { -32845, 10, -4 }, { -12207, 10, -4 }, { -18903, 10, -4 }, { 36493, 10, -4 }, { 72649, 10, -4 }, { -8022, 10, -4 }, { -2948, 10, -3 }, { -9991, 10, -4 }, { -25094, 10, -4 }, { -33358, 10, -4 }, { -27455, 10, -4 }, { -47189, 10, -4 }, { -13121, 10, -4 }, { -35382, 10, -4 }, { -55116, 10, -4 }, { -49212, 10, -4 }, { -7438, 10, -4 }, { -5009, 10, -4 }, { 14465, 10, -4 }, { 2921, 10, -3 }, { 6355, 10, -4 }, { 8783, 10, -4 }, { 50814, 10, -4 }, { 58268, 10, -4 }, { 76545, 10, -4 }, { 80028, 10, -4 }, { -9198, 10, -4 }, { 1781, 10, -4 }, { -29737, 10, -4 }, { -3943, 10, -3 }, { -5373, 10, -4 }, { -5741, 10, -4 }, { -28483, 10, -4 }, { -2911, 10, -3 }, { -52121, 10, -4 }, { -30963, 10, -4 }, { -65886, 10, -4 }, { -55386, 10, -4 }, { -1361, 10, -3 }, { -9277, 10, -4 }, { 3255, 10, -3 }, { 31508, 10, -4 }, { 10638, 10, -4 }, { 14995, 10, -4 }, { 54263, 10, -4 }, { 52882, 10, -4 }, { 33393, 10, -4 }, { 5471, 10, -3 }, { 55883, 10, -4 }, { 71916, 10, -4 }, { 87367, 10, -4 }, { 73992, 10, -4 }, { 77639, 10, -4 }, { 77801, 10, -4 }, { 90827, 10, -4 } }, y { { 10146, 10, -4 }, { 18617, 10, -4 }, { 4213, 10, -4 }, { 18205, 10, -4 }, { -6546, 10, -4 }, { 1299, 10, -4 }, { 28297, 10, -4 }, { 23672, 10, -4 }, { 37251, 10, -4 }, { 37926, 10, -4 }, { -3005, 10, -4 }, { -1346, 10, -3 }, { -2726, 10, -4 }, { -14071, 10, -4 }, { -23636, 10, -4 }, { -12904, 10, -4 }, { -23358, 10, -4 }, { -8077, 10, -4 }, { -20648, 10, -4 }, { -15239, 10, -4 }, { -15868, 10, -4 }, { -8661, 10, -4 }, { -21234, 10, -4 }, { -7536, 10, -4 }, { 2418, 10, -4 }, { 8258, 10, -4 }, { 6666, 10, -4 }, { 34063, 10, -4 }, { 23462, 10, -4 }, { 176, 10, -2 }, { 23628, 10, -4 }, { 47082, 10, -4 }, { 32538, 10, -4 }, { 41298, 10, -4 }, { 44802, 10, -4 }, { 5272, 10, -4 }, { -31869, 10, -4 }, { -12687, 10, -4 }, { -3128, 10, -3 }, { -2975, 10, -4 }, { -25397, 10, -4 }, { -26155, 10, -4 }, { -13818, 10, -4 }, { -3934, 10, -4 }, { -26396, 10, -4 }, { -17703, 10, -4 }, { -5603, 10, -4 }, { 298, 10, -3 }, { 12681, 10, -4 }, { -71, 10, -4 }, { 3814, 10, -4 }, { 7428, 10, -4 }, { 18916, 10, -4 }, { 1069, 10, -4 }, { 17255, 10, -4 }, { 5619, 10, -4 } }, z { { 13219, 10, -4 }, { 20768, 10, -4 }, { 19659, 10, -4 }, { -91, 10, -3 }, { -381, 10, -4 }, { 3963, 10, -4 }, { 269, 10, -4 }, { -9907, 10, -4 }, { -11862, 10, -4 }, { -12992, 10, -4 }, { 6288, 10, -4 }, { -81, 10, -3 }, { 808, 10, -3 }, { -2885, 10, -4 }, { -6118, 10, -4 }, { 2773, 10, -4 }, { -4325, 10, -4 }, { -14125, 10, -4 }, { 6363, 10, -4 }, { -6872, 10, -4 }, { -9006, 10, -4 }, { -1612, 10, -3 }, { 4369, 10, -4 }, { -269, 10, -3 }, { 6151, 10, -4 }, { -831, 10, -3 }, { 15409, 10, -4 }, { 951, 10, -3 }, { 177, 10, -4 }, { -19016, 10, -4 }, { -5384, 10, -4 }, { -10605, 10, -4 }, { -20805, 10, -4 }, { -22826, 10, -4 }, { -545, 10, -3 }, { 1352, 10, -3 }, { -11686, 10, -4 }, { 4159, 10, -4 }, { -8459, 10, -4 }, { -21481, 10, -4 }, { 15167, 10, -4 }, { -7107, 10, -4 }, { -19545, 10, -4 }, { -24918, 10, -4 }, { 11642, 10, -4 }, { -415, 10, -4 }, { -13272, 10, -4 }, { -2312, 10, -4 }, { 4519, 10, -4 }, { 16586, 10, -4 }, { -1717, 10, -3 }, { -9861, 10, -4 }, { -8034, 10, -4 }, { 24522, 10, -4 }, { 17158, 10, -4 }, { 13866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD19000000001" }, { 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 { 60255, 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 { 40614, 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 { "10087517 78 18410292519039157230", "10290309 65 18200313217337677694", "10369192 42 17060341851171657196", "10670039 82 18264791938402695916", "11036077 3 9799699199091517119", "11578080 2 18193268603382925601", "11595378 159 18261384512517575970", "12107698 1 18187078486400435344", "12596602 18 17385719189108021008", "12741549 16 17167861998415124455", "13402501 40 18201718475086599456", "14114207 22 17758956317527556925", "15001296 14 18120094138108816268", "15183329 4 15123521311476764262", "15961568 22 18411707599421016076", "17686467 74 18198054992663743946", "18336668 15 18271812367105939641", "20600515 1 18058748982611919935", "20721686 146 14547919230320265915", "21304303 282 16661479590128337701", "21315764 268 18343014532845354288", "21927370 108 18263656219742516083", "22956985 138 17400643122014327723", "23419403 2 17916566710165588281", "24771293 8 18272378534417419313", "25019877 29 17274830206582726934", "4015057 19 13046517530214948671", "4280585 95 18337386153991695511", "469060 322 18334867107794688841", "497634 4 17846509092680231978", "5104073 3 17968928675216802738", "57527585 21 16843876448203848777", "58260988 521 11167658858969558357", "58260988 647 10118118209262168511", "6371380 46 8790612472298589126", "7226269 152 18113897190761566982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53282, 10, -2 }, { 1565, 10, -2 }, { 377, 10, -2 }, { 152, 10, -2 }, { 4323, 10, -2 }, { 403, 10, -2 }, { 33, 10, -2 }, { -53, 10, -2 }, { 397, 10, -2 }, { -474, 10, -2 }, { -141, 10, -2 }, { -1, 10, -1 }, { 58, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1105227, 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 { 3058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 92, 10, 111, 113, 118, 77, 61, 7, 11, 114, 120, 31, 106, 49, 123, 95, 15, 39, 79, 90, 29, 109, 110, 116, 58, 25, 74, 3, 80, 44, 108, 67, 6, 96, 102, 28, 68, 82, 8, 46, 50, 112, 125, 4, 16, 64, 115, 40, 52, 59, 45, 38, 121, 42, 34, 107, 119, 70, 104, 20, 51, 33, 2, 69, 18, 126, 86, 19, 57, 43, 76, 65, 71, 94, 85, 122, 27, 99, 60, 35, 97, 21, 12, 78, 41, 36, 66, 56, 5, 32, 84, 17, 100, 63, 37, 13, 89, 117, 81, 98, 54, 88, 124, 73, 101, 91, 9, 105, 22, 23, 14, 62, 55, 87, 47, 30, 103, 72, 24, 93, 26, 83, 53, 48 } } } } }, 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 { "32", "1 1.45", "11 -0.01", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 0.41", "22 -0.15", "23 -0.15", "24 0.27", "25 0.27", "26 0.27", "27 0.27", "3 -0.65", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.85", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "48 0.36", "5 -0.9", "6 -0.81", "7 0.36", "8 0.36" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "5 4 7 8 9 10 rings", "6 11 12 13 15 16 17 rings", "6 14 18 19 20 22 23 rings" } } }, count { heavy-atom 27, 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 1 } } }