PC-Compounds ::= { { id { id cid 60240826 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 27, 27, 28, 29, 29, 29 }, aid2 { 20, 22, 26, 25, 7, 8, 12, 19, 25, 49, 21, 26, 51, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 13, 40, 41, 14, 15, 17, 42, 18, 43, 17, 18, 19, 44, 45, 46, 47, 26, 29, 48, 22, 24, 27, 24, 25, 28, 50, 28, 52, 53, 54, 55, 56 }, order { single, single, double, double, single, single, single, 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, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 26, bottom 29, below 48, parity any, type tetrahedral } }, 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 { { 60618, 10, -4 }, { 49113, 10, -4 }, { 7514, 10, -4 }, { -52486, 10, -4 }, { 5834, 10, -4 }, { 38282, 10, -4 }, { -46649, 10, -4 }, { -65002, 10, -4 }, { -43747, 10, -4 }, { 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24328, 10, -4 }, { -14525, 10, -4 }, { -14517, 10, -4 }, { -18822, 10, -4 }, { -29471, 10, -4 }, { -33918, 10, -4 }, { -37802, 10, -4 }, { 2969, 10, -4 }, { 10491, 10, -4 }, { 7464, 10, -4 }, { 20549, 10, -4 }, { 24554, 10, -4 }, { 14497, 10, -4 }, { 27581, 10, -4 }, { 32125, 10, -4 }, { -1668, 10, -3 }, { -3008, 10, -4 }, { 345, 10, -4 }, { 16211, 10, -4 }, { 4872, 10, -4 }, { 24423, 10, -4 }, { -22493, 10, -4 }, { 11686, 10, -4 }, { 19631, 10, -4 }, { -26996, 10, -4 }, { -9192, 10, -4 }, { -11359, 10, -4 }, { -15823, 10, -4 }, { -1659, 10, -3 }, { -31592, 10, -4 }, { -32363, 10, -4 }, { -37123, 10, -4 }, { -39191, 10, -4 }, { -36179, 10, -4 }, { -48464, 10, -4 }, { 6953, 10, -4 }, { 4983, 10, -4 }, { -31, 10, -3 }, { 23006, 10, -4 }, { 12056, 10, -4 }, { 35377, 10, -4 }, { 34721, 10, -4 }, { 41534, 10, -4 }, { -8448, 10, -4 }, { 19008, 10, -4 }, { 1747, 10, -4 }, { -17412, 10, -4 }, { 1444, 10, -3 }, { 28417, 10, -4 }, { -35657, 10, -4 }, { -2268, 10, -3 }, { -30765, 10, -4 } }, z { { 1208, 10, -3 }, { -15769, 10, -4 }, { 13339, 10, -4 }, { -362, 10, -4 }, { -871, 10, -3 }, { -8718, 10, -4 }, { 12765, 10, -4 }, { -2492, 10, -4 }, { 1412, 10, -3 }, { -1637, 10, -4 }, { 1163, 10, -3 }, { -1679, 10, -4 }, { -4363, 10, -4 }, { -15612, 10, -4 }, { 4383, 10, -4 }, { -9369, 10, -4 }, { -18116, 10, -4 }, { 1881, 10, -4 }, { -12051, 10, -4 }, { -4667, 10, -4 }, { -707, 10, -4 }, { 9007, 10, -4 }, { 565, 10, -3 }, { -2252, 10, -4 }, { 393, 10, -3 }, { -9825, 10, -4 }, { 1698, 10, -3 }, { 15237, 10, -4 }, { -467, 10, -3 }, { 14134, 10, -4 }, { 20875, 10, -4 }, { 4842, 10, -4 }, { -12453, 10, -4 }, { 24135, 10, -4 }, { 6961, 10, -4 }, { -9907, 10, -4 }, { -2806, 10, -4 }, { 19781, 10, -4 }, { 11617, 10, -4 }, { 7076, 10, -4 }, { -10237, 10, -4 }, { -22549, 10, -4 }, { 13197, 10, -4 }, { -26913, 10, -4 }, { 8789, 10, -4 }, { -2268, 10, -3 }, { -6433, 10, -4 }, { -11349, 10, -4 }, { -1629, 10, -3 }, { -9523, 10, -4 }, { -13901, 10, -4 }, { 24657, 10, -4 }, { 21513, 10, -4 }, { 16, 10, -2 }, { -1155, 10, -4 }, { -14815, 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 "039733BA00000001" }, { 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 { 662507, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10042902 136 18260833691388372093", "10169797 241 17989213668200228198", "10864689 126 18262510408588490815", "10981352 41 18270674380808035903", "11387372 6 18338241466821944457", "11399510 152 17774994743639511889", "117089 54 18410580603960409119", "11756154 5 18411694362173813614", "11796584 16 18189041011012629168", "12342043 65 18341323453106097664", "12422481 6 18131354146035160431", "12623949 98 18338799034559332620", "12633257 1 16127814213990073873", "12655364 74 9075679584100563882", "12717326 120 18261664910380908810", "12988421 55 13470685906587307357", "13383661 66 18411989069607465786", "1361 4 18263362483045612234", "1361 87 18337668616261998589", "13782708 43 18411696557023135466", "14211702 104 18408884070334528875", "14251764 30 18410294700650422132", "14251764 75 9366809389730823447", "14420673 8 18410576159154132197", "14556957 393 14851878110999486031", "14848178 5 18044650039582526977", "14950920 106 17489311910248723259", "15510800 12 18410284831184886463", "17138139 8 17676482831149146576", "17627616 140 17750786650128532467", "18608769 82 18408886209582111798", "19438510 23 10375872952800429605", "20621476 21 18340207397458826516", "20775438 99 17386857273779430104", 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}, value fvec { { 57397, 10, -2 }, { 1981, 10, -2 }, { 508, 10, -2 }, { 158, 10, -2 }, { 391, 10, -2 }, { 176, 10, -2 }, { -3, 10, -2 }, { 2392, 10, -2 }, { -9, 10, -1 }, { -367, 10, -2 }, { 3, 10, -2 }, { 64, 10, -2 }, { -4, 10, -2 }, { 44, 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 { 1213306, 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 { 3222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 27, 56, 87, 69, 23, 79, 92, 37, 30, 59, 15, 90, 17, 73, 5, 105, 14, 86, 11, 47, 51, 85, 101, 45, 81, 50, 82, 19, 62, 58, 97, 80, 71, 13, 103, 24, 35, 10, 52, 104, 76, 84, 3, 98, 91, 102, 53, 89, 54, 66, 8, 9, 31, 57, 41, 20, 63, 16, 77, 83, 93, 72, 99, 22, 64, 88, 75, 7, 106, 2, 48, 70, 21, 46, 100, 68, 65, 96, 42, 95, 36, 6, 34, 44, 61, 74, 33, 67, 29, 60, 18, 43, 49, 25, 32, 39, 12, 26, 78, 38, 94, 4, 40, 28 } } } } }, 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 { "34", "1 -0.33", "12 0.41", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.57", "20 0.29", "21 0.12", "22 0.1", "23 0.09", "24 -0.15", "25 0.54", "26 0.57", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "6 -0.55", "7 0.27", "8 0.27" } }, { 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 { 78, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 1 6 20 21 22 26 rings", "6 13 14 15 16 17 18 rings", "6 21 22 23 24 27 28 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }