PC-Compounds ::= { { id { id cid 51189929 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 12, 19, 10, 9, 10, 13, 12, 20, 16, 23, 24, 7, 8, 27, 28, 10, 29, 30, 12, 31, 32, 11, 33, 34, 14, 15, 35, 36, 37, 17, 38, 18, 39, 17, 18, 40, 41, 20, 21, 22, 25, 42, 26, 43, 44, 45, 46, 47, 48, 49, 26, 50, 51 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, 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, 48, 49, 50, 51 }, conformers { { x { { 42901, 10, -4 }, { 7559, 10, -4 }, { -1289, 10, -4 }, { 17241, 10, -4 }, { -44227, 10, -4 }, { 33289, 10, -4 }, { 23292, 10, -4 }, { 29521, 10, -4 }, { -15045, 10, -4 }, { 9236, 10, -4 }, { -22735, 10, -4 }, { 28537, 10, -4 }, { 203, 10, -4 }, { -34219, 10, -4 }, { -1839, 10, -3 }, { -37013, 10, -4 }, { -41358, 10, -4 }, { -25529, 10, -4 }, { 33458, 10, -4 }, { 19899, 10, -4 }, { 3774, 10, -3 }, { 10306, 10, -4 }, { -56168, 10, -4 }, { -3975, 10, -3 }, { 28043, 10, -4 }, { 14499, 10, -4 }, { 33969, 10, -4 }, { 43242, 10, -4 }, { 2648, 10, -3 }, { 23437, 10, -4 }, { 3698, 10, -3 }, { 19984, 10, -4 }, { -19653, 10, -4 }, { -15402, 10, -4 }, { -8487, 10, -4 }, { 904, 10, -3 }, { 1243, 10, -4 }, { -37713, 10, -4 }, { -949, 10, -3 }, { -5022, 10, -3 }, { -21739, 10, -4 }, { 48297, 10, -4 }, { -301, 10, -4 }, { -60632, 10, -4 }, { -53907, 10, -4 }, { -63863, 10, -4 }, { -29761, 10, -4 }, { -39684, 10, -4 }, { -4637, 10, -3 }, { 31143, 10, -4 }, { 7098, 10, -4 } }, y { { 638, 10, -3 }, { -38142, 10, -4 }, { -26771, 10, -4 }, { 3965, 10, -4 }, { 18201, 10, -4 }, { -26841, 10, -4 }, { -28132, 10, -4 }, { -15849, 10, -4 }, { -29563, 10, -4 }, { -31534, 10, -4 }, { -16988, 10, -4 }, { -2116, 10, -4 }, { -18922, 10, -4 }, { -14012, 10, -4 }, { -8277, 10, -4 }, { 6382, 10, -4 }, { -2328, 10, -4 }, { 3408, 10, -4 }, { 19529, 10, -4 }, { 16393, 10, -4 }, { 3174, 10, -3 }, { 2583, 10, -3 }, { 21388, 10, -4 }, { 27353, 10, -4 }, { 40901, 10, -4 }, { 38005, 10, -4 }, { -36377, 10, -4 }, { -24894, 10, -4 }, { -36176, 10, -4 }, { -18823, 10, -4 }, { -1568, 10, -3 }, { -18176, 10, -4 }, { -35307, 10, -4 }, { -35979, 10, -4 }, { -20271, 10, -4 }, { -2212, 10, -3 }, { -8374, 10, -4 }, { -20704, 10, -4 }, { -10493, 10, -4 }, { -461, 10, -4 }, { 9853, 10, -4 }, { 34068, 10, -4 }, { 23668, 10, -4 }, { 30845, 10, -4 }, { 22537, 10, -4 }, { 137, 10, -2 }, { 3126, 10, -3 }, { 22516, 10, -4 }, { 36043, 10, -4 }, { 50412, 10, -4 }, { 45253, 10, -4 } }, z { { -5479, 10, -4 }, { -8926, 10, -4 }, { 925, 10, -3 }, { -645, 10, -3 }, { -5528, 10, -4 }, { -5382, 10, -4 }, { 6154, 10, -4 }, { -15376, 10, -4 }, { 5319, 10, -4 }, { 1358, 10, -4 }, { 2461, 10, -4 }, { -9227, 10, -4 }, { 21485, 10, -4 }, { 98, 10, -2 }, { -7529, 10, -4 }, { -2846, 10, -4 }, { 7146, 10, -4 }, { -10183, 10, -4 }, { 457, 10, -4 }, { -889, 10, -4 }, { 5911, 10, -4 }, { 3385, 10, -4 }, { 2043, 10, -4 }, { -15838, 10, -4 }, { 10061, 10, -4 }, { 8823, 10, -4 }, { -10761, 10, -4 }, { -1206, 10, -4 }, { 12881, 10, -4 }, { 11866, 10, -4 }, { -23427, 10, -4 }, { -20251, 10, -4 }, { 1345, 10, -3 }, { -3558, 10, -4 }, { 27996, 10, -4 }, { 27058, 10, -4 }, { 18789, 10, -4 }, { 17617, 10, -4 }, { -13359, 10, -4 }, { 13131, 10, -4 }, { -18052, 10, -4 }, { 6908, 10, -4 }, { 2467, 10, -4 }, { -1229, 10, -4 }, { 12702, 10, -4 }, { 724, 10, -4 }, { -13596, 10, -4 }, { -25669, 10, -4 }, { -16691, 10, -4 }, { 1431, 10, -3 }, { 12106, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D18A900000001" }, { 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 { 705999, 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 { 30518, 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 { "10190108 129 10626377449586633194", "1100329 8 17185032761424943885", "11370993 70 17909551997304107794", "11646440 116 18122063100480783194", "12100795 323 17762619890313217844", "12553582 1 18053117124618090130", "12769317 202 18263075522709187047", "12788726 201 17834683699601424254", "12925494 130 18337394838690089385", "13402501 40 18265339584622905480", "14251757 17 18411423916377655385", "14466204 15 18266454485825157786", "14725015 67 17763452220620433698", "14931854 50 18048324353142569078", "15082195 135 18196069094502538951", "15326921 28 17552900133838831440", "15351339 4 17903350408105579081", "17093844 170 18411134732393765968", "1768 85 18411149026292723777", "17974551 9 17677038166363279778", "19930381 70 18340775956571270091", "20398071 114 18338233885466214729", "20567600 299 18339920420217786926", "20621476 13 18339077090525375365", "21344244 78 17250031546911175083", "21860390 5 18199468761994277518", "22122407 14 17981623576442101377", "23536364 44 18124060960954167966", "238 59 18196065919635366951", "3187 122 17176873800883763363", "3298306 158 18410855485935044940", "4371632 12 18265871680169972661", "463206 1 17761502387025312544", "469060 322 16397744563195221498", "508706 21 17908146830286893718", "5265222 85 17973461076863218412", "7399639 24 17907584979265221771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5181, 10, -1 }, { 939, 10, -2 }, { 582, 10, -2 }, { 136, 10, -2 }, { 783, 10, -2 }, { 77, 10, -2 }, { -11, 10, -2 }, { 705, 10, -2 }, { 12, 10, -1 }, { -342, 10, -2 }, { -114, 10, -2 }, { 1, 10, -1 }, { -19, 10, -2 }, { 248, 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 { 1083141, 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 { 2971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 15, 25, 44, 18, 100, 11, 85, 60, 127, 109, 119, 16, 118, 126, 4, 103, 96, 26, 19, 2, 137, 79, 77, 148, 140, 59, 146, 105, 52, 28, 5, 131, 72, 87, 14, 29, 22, 6, 83, 17, 55, 56, 144, 132, 102, 37, 84, 82, 61, 13, 47, 111, 43, 24, 121, 58, 36, 49, 98, 68, 51, 31, 114, 40, 93, 112, 67, 80, 30, 35, 71, 134, 69, 65, 125, 141, 150, 90, 95, 70, 122, 88, 41, 74, 97, 124, 142, 117, 128, 73, 99, 145, 8, 149, 3, 136, 101, 23, 116, 81, 39, 53, 120, 104, 113, 110, 147, 106, 54, 63, 123, 33, 7, 92, 89, 62, 45, 143, 21, 139, 12, 115, 48, 91, 107, 10, 108, 78, 9, 133, 38, 94, 34, 135, 50, 66, 138, 32, 57, 130, 129, 64, 46, 20, 86, 76, 75, 27 } } } } }, 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 { "33", "1 -0.08", "10 0.57", "11 -0.14", "12 0.2", "13 0.3", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.57", "20 0.23", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "25 -0.15", "26 -0.15", "3 -0.66", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.84", "50 0.15", "51 0.15", "7 0.06", "8 0.18", "9 0.44" } }, { 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 { 8, 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 cation", "5 1 4 12 19 20 rings", "6 11 14 15 16 17 18 rings", "6 19 20 21 22 25 26 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 2 } } }