PC-Compounds ::= { { id { id cid 6538533 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 14, 14, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 12, 16, 10, 15, 9, 10, 13, 13, 15, 29, 10, 11, 15, 11, 12, 14, 17, 18, 25, 22, 16, 26, 23, 20, 27, 21, 28, 20, 21, 24, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 10, lbottom 15, right 11, rtop 25, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { -22554, 10, -4 }, { 52864, 10, -4 }, { -841, 10, -3 }, { 23991, 10, -4 }, { -15252, 10, -4 }, { 154, 10, -3 }, { 845, 10, -3 }, { 32633, 10, -4 }, { -29052, 10, -4 }, { -5727, 10, -4 }, { 18194, 10, -4 }, { 4002, 10, -3 }, { -12024, 10, -4 }, { 4052, 10, -3 }, { 12348, 10, -4 }, { 53084, 10, -4 }, { -35546, 10, -4 }, { -35546, 10, -4 }, { -55554, 10, -4 }, { -48885, 10, -4 }, { -48885, 10, -4 }, { 3748, 10, -3 }, { 66131, 10, -4 }, { -69819, 10, -4 }, { 15734, 10, -4 }, { 37797, 10, -4 }, { -30418, 10, -4 }, { -30419, 10, -4 }, { 3812, 10, -4 }, { -53977, 10, -4 }, { -53978, 10, -4 }, { 32602, 10, -4 }, { 30977, 10, -4 }, { 46783, 10, -4 }, { 69981, 10, -4 }, { 73393, 10, -4 }, { 65369, 10, -4 }, { -72074, 10, -4 }, { -7209, 10, -3 }, { -76415, 10, -4 } }, y { { 31405, 10, -4 }, { -3692, 10, -4 }, { -17858, 10, -4 }, { 16728, 10, -4 }, { 4584, 10, -4 }, { 21478, 10, -4 }, { -1348, 10, -4 }, { -7776, 10, -4 }, { 373, 10, -4 }, { -5874, 10, -4 }, { -10565, 10, -4 }, { -6091, 10, -4 }, { 18395, 10, -4 }, { -6507, 10, -4 }, { 12893, 10, -4 }, { -3963, 10, -4 }, { -2355, 10, -4 }, { -863, 10, -4 }, { -7716, 10, -4 }, { -6427, 10, -4 }, { -4934, 10, -4 }, { -6247, 10, -4 }, { -157, 10, -3 }, { -12069, 10, -4 }, { -2116, 10, -3 }, { -7266, 10, -4 }, { -1385, 10, -4 }, { 1282, 10, -4 }, { 31381, 10, -4 }, { -855, 10, -3 }, { -5885, 10, -4 }, { 3044, 10, -4 }, { -14617, 10, -4 }, { -7265, 10, -4 }, { 83, 10, -2 }, { -911, 10, -3 }, { -1999, 10, -4 }, { -17646, 10, -4 }, { -18691, 10, -4 }, { -335, 10, -3 } }, z { { 2925, 10, -4 }, { 6427, 10, -4 }, { -1664, 10, -4 }, { -1398, 10, -4 }, { -93, 10, -4 }, { -92, 10, -4 }, { -745, 10, -4 }, { -905, 10, -4 }, { -355, 10, -4 }, { -739, 10, -4 }, { -776, 10, -4 }, { 10156, 10, -4 }, { 625, 10, -4 }, { -12144, 10, -4 }, { -835, 10, -4 }, { -7158, 10, -4 }, { 11579, 10, -4 }, { -12534, 10, -4 }, { -854, 10, -4 }, { 11328, 10, -4 }, { -12786, 10, -4 }, { 2465, 10, -3 }, { -13486, 10, -4 }, { -1126, 10, -4 }, { -754, 10, -4 }, { -22576, 10, -4 }, { 21108, 10, -4 }, { -2187, 10, -3 }, { 214, 10, -4 }, { 20691, 10, -4 }, { -2234, 10, -3 }, { 27758, 10, -4 }, { 27376, 10, -4 }, { 30328, 10, -4 }, { -10743, 10, -4 }, { -10296, 10, -4 }, { -24396, 10, -4 }, { -10279, 10, -4 }, { 7299, 10, -4 }, { -613, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0063C52500000002" }, { 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 { 870138, 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 { 40598, 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 { "10366900 7 18408042905200295850", "10595046 47 16226045582809284143", "10670039 82 18336273332407579420", "11089746 13 12035450562126576878", "11796584 16 16950000327095696603", "11963148 33 18410569608612867470", "12107183 9 15723579600918163536", "12166972 35 17632861948820563689", "12236239 1 17749108859919226894", "12403259 415 17560794403791803352", "12516196 113 18343020008015857881", "12553582 1 18412256242237097735", "12788726 201 18334295331678238840", "13140716 1 18267019642511249362", "13583140 156 16515980236554575680", "13668630 136 18412267259292773583", "13685833 64 18408888468903415635", "13782708 43 17774444872193965118", "13862211 1 18410572885729890415", "15131766 46 14547299229492968354", "15183329 4 15574708075975011403", "16087824 20 18196093245510585737", "16752209 62 18337667521161356288", "17349148 13 18407758131767653617", "1813 80 18201169792708762261", "18222031 100 18341889701388030658", "200 152 18335416859777644583", "20028762 73 18130785715677784503", "21033648 29 17488729091549958408", "21150785 3 17458347471865806407", "21236236 1 18340492153611612365", "21267235 1 18341620329924676279", "21641784 216 18114478768241522092", "2297311 6 18202009802264625668", "23402539 116 18342737399505254933", "23522609 53 18054824799310418112", "23536379 177 15719388421543710143", "23557571 272 18060424573111471396", "23559900 14 16588589820079509837", "23569943 247 17700711570289817166", "249057 3 18341044208346028895", "2747138 104 18341337776605245603", "283562 15 18339084778949326145", "3004659 81 18260547852856432517", "314173 85 18344144787163154641", "335352 9 18410855474136657783", "3411729 13 18195799898663481584", "34797466 226 17774730840070308148", "350125 39 18411423886281683585", "351380 3 18410854364975051807", "4073 2 13984672459665584320", "4340502 62 16515683368995481114", "465052 167 18409171034116290095", "5104073 3 18198900306393598354", "59755656 215 17703794678239370127", "7495541 125 17676208004306977662", "8863177 126 17897455110742198883", "9663363 56 18412257342028137917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47019, 10, -2 }, { 1503, 10, -2 }, { 196, 10, -2 }, { 136, 10, -2 }, { 33, 10, -2 }, { 202, 10, -2 }, { -49, 10, -2 }, { -664, 10, -2 }, { 202, 10, -2 }, { 144, 10, -2 }, { -1, 10, -1 }, { -109, 10, -2 }, { -33, 10, -2 }, { -27, 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 { 1016981, 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 { 2607, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, 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 -0.38", "10 0.62", "11 -0.1", "12 -0.04", "13 0.5", "14 -0.15", "15 0.62", "16 -0.04", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.18", "23 0.18", "24 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.03", "8 -0.05", "9 0.12" } }, { 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 { 24, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 8 12 14 16 rings", "6 5 6 7 10 13 15 rings", "6 9 17 18 19 20 21 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }