PC-Compounds ::= { { id { id cid 1911770 }, 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 { o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 10, 14, 21, 24, 7, 8, 10, 10, 14, 29, 11, 12, 9, 14, 17, 15, 25, 16, 26, 15, 16, 18, 27, 28, 19, 30, 31, 32, 33, 20, 34, 21, 35, 22, 23, 36, 24, 37, 38 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 9, ltop 8, lbottom 14, right 17, rtop 30, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 34, right 20, rtop 35, rbottom 21, 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 }, conformers { { x { { -10497, 10, -4 }, { -26159, 10, -4 }, { 18771, 10, -4 }, { 56831, 10, -4 }, { -19285, 10, -4 }, { -4037, 10, -4 }, { -32923, 10, -4 }, { -8926, 10, -4 }, { 4812, 10, -4 }, { -17299, 10, -4 }, { -35548, 10, -4 }, { -43169, 10, -4 }, { -59044, 10, -4 }, { 7482, 10, -4 }, { -48673, 10, -4 }, { -56293, 10, -4 }, { 15295, 10, -4 }, { -73078, 10, -4 }, { 2901, 10, -3 }, { 39409, 10, -4 }, { 53581, 10, -4 }, { 64008, 10, -4 }, { 75314, 10, -4 }, { 70418, 10, -4 }, { -28051, 10, -4 }, { -4157, 10, -3 }, { -50719, 10, -4 }, { -64269, 10, -4 }, { -2638, 10, -4 }, { 13786, 10, -4 }, { -75325, 10, -4 }, { -74673, 10, -4 }, { -80216, 10, -4 }, { 32443, 10, -4 }, { 37552, 10, -4 }, { 63942, 10, -4 }, { 85727, 10, -4 }, { 75043, 10, -4 } }, y { { 16862, 10, -4 }, { -26894, 10, -4 }, { -20102, 10, -4 }, { -5266, 10, -4 }, { -461, 10, -3 }, { -22897, 10, -4 }, { 296, 10, -4 }, { 4894, 10, -4 }, { -785, 10, -4 }, { -18616, 10, -4 }, { 13034, 10, -4 }, { -7808, 10, -4 }, { 9699, 10, -4 }, { -15292, 10, -4 }, { 17758, 10, -4 }, { -3086, 10, -4 }, { 7584, 10, -4 }, { 14747, 10, -4 }, { 3098, 10, -4 }, { 11588, 10, -4 }, { 759, 10, -3 }, { 16009, 10, -4 }, { 7519, 10, -4 }, { -5321, 10, -4 }, { 19409, 10, -4 }, { -17442, 10, -4 }, { 27671, 10, -4 }, { -9371, 10, -4 }, { -32945, 10, -4 }, { 18342, 10, -4 }, { 19918, 10, -4 }, { 21698, 10, -4 }, { 6537, 10, -4 }, { -7016, 10, -4 }, { 22302, 10, -4 }, { 268, 10, -2 }, { 10397, 10, -4 }, { -15065, 10, -4 } }, z { { 4082, 10, -4 }, { -3503, 10, -4 }, { 148, 10, -4 }, { -78, 10, -3 }, { 122, 10, -4 }, { -349, 10, -4 }, { -48, 10, -4 }, { 1665, 10, -4 }, { 894, 10, -4 }, { -1174, 10, -4 }, { -4904, 10, -4 }, { 4645, 10, -4 }, { -376, 10, -4 }, { 25, 10, -3 }, { -5068, 10, -4 }, { 448, 10, -3 }, { 922, 10, -4 }, { -55, 10, -3 }, { 384, 10, -4 }, { 419, 10, -4 }, { -32, 10, -4 }, { 23, 10, -3 }, { -429, 10, -4 }, { -103, 10, -3 }, { -9457, 10, -4 }, { 9354, 10, -4 }, { -9029, 10, -4 }, { 8355, 10, -4 }, { -996, 10, -4 }, { 1391, 10, -4 }, { 8831, 10, -4 }, { -8863, 10, -4 }, { -1829, 10, -4 }, { -246, 10, -4 }, { 934, 10, -4 }, { 806, 10, -4 }, { -464, 10, -4 }, { -1637, 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 "001D2BDA00000001" }, { 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 { 904767, 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 { "10 15 18040999519091396385", "10050765 1 18050568447785145233", "10165383 225 18411981343762808401", "10411042 1 17833833051591338475", "11315181 36 17203331147287215136", "11524674 6 17489868254036392262", "11578080 2 16589971742971153823", "12236239 1 17967813873183283480", "12788726 201 17774441572872825609", "12838862 33 18338781364900281349", "13533116 47 17775004540976728142", "14856354 85 16081377370760800987", "14933364 13 18334295375050157660", "15183329 4 18273218582353552176", "15849732 13 18040718069172430636", "15927050 60 18334855034605892154", "18608769 82 18339645637665397235", "19611394 137 17823714142942471249", "20281389 69 18259701199028554636", "20621476 66 18335985341548963212", "21033648 29 18200300156800488424", "21150785 3 16988840579921185101", "21236236 1 18341330106152720943", "21267235 1 18338238288208840635", "21279426 13 18341618092610952438", "23198884 109 16128378172790635819", "23402539 116 18343016731351398252", "23559900 14 18129936892837771568", "2838139 119 18341608230743535661", "3004659 81 18408324389906176448", "3009799 131 17060618902110643256", "335352 9 18411981381620942356", "34934 24 18411133636707541939", "350125 39 18409728443793923672", "3545911 37 18411982464216152368", "4073 2 17968944218792806082", "445580 204 17417539016803365313", "5104073 3 18115878408489588683", "5385378 56 18337676304164099235", "59755656 215 18341335505258492822", "59755656 520 18335413586606916135", "6669772 16 18060144201920861799", "7226269 152 18202003235054070913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 1967, 10, -2 }, { 216, 10, -2 }, { 65, 10, -2 }, { 1667, 10, -2 }, { 104, 10, -2 }, { 0, 10, 0 }, { -917, 10, -2 }, { 25, 10, -2 }, { -129, 10, -2 }, { 17, 10, -2 }, { -2, 10, -1 }, { -4, 10, -2 }, { 34, 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 { 1010328, 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 { 2476, 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 "2012.02.08" }, value ivec { 1, 4, 3, 2 } } } } }, 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 { "35", "1 -0.57", "10 0.69", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.11", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.28", "5 -0.24", "6 -0.49", "7 0.12", "8 0.62", "9 0.03" } }, { 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 { 34, 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 4 21 22 23 24 rings", "6 5 6 8 9 10 14 rings", "6 7 11 12 13 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }