PC-Compounds ::= { { id { id cid 66772888 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 12, 18, 21, 19, 22, 5, 12, 32, 6, 7, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 33, 34, 35, 36, 37, 38, 13, 14, 39, 15, 40, 16, 17, 18, 41, 20, 42, 19, 20, 43, 44, 45, 46, 47, 48, 49 }, order { 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, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 39, right 14, rtop 15, rbottom 40, parity any, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -21708, 10, -4 }, { 40057, 10, -4 }, { 59414, 10, -4 }, { -28355, 10, -4 }, { -42632, 10, -4 }, { -48989, 10, -4 }, { -49144, 10, -4 }, { -42843, 10, -4 }, { -43197, 10, -4 }, { -49131, 10, -4 }, { -4965, 10, -3 }, { -19087, 10, -4 }, { -5097, 10, -4 }, { 5194, 10, -4 }, { 19389, 10, -4 }, { 23111, 10, -4 }, { 29105, 10, -4 }, { 36545, 10, -4 }, { 4626, 10, -3 }, { 42539, 10, -4 }, { 29518, 10, -4 }, { 68701, 10, -4 }, { -44509, 10, -4 }, { -47749, 10, -4 }, { -59778, 10, -4 }, { -4789, 10, -3 }, { -59936, 10, -4 }, { -32062, 10, -4 }, { -44234, 10, -4 }, { -44616, 10, -4 }, { -32417, 10, -4 }, { -25175, 10, -4 }, { -59898, 10, -4 }, { -4759, 10, -3 }, { -44643, 10, -4 }, { -48087, 10, -4 }, { -45303, 10, -4 }, { -60425, 10, -4 }, { -3823, 10, -4 }, { 3382, 10, -4 }, { 15413, 10, -4 }, { 26374, 10, -4 }, { 49528, 10, -4 }, { 34115, 10, -4 }, { 24507, 10, -4 }, { 22515, 10, -4 }, { 6884, 10, -3 }, { 66955, 10, -4 }, { 78668, 10, -4 } }, y { { -6843, 10, -4 }, { 13125, 10, -4 }, { -47, 10, -3 }, { 154, 10, -4 }, { -462, 10, -4 }, { 13441, 10, -4 }, { -10534, 10, -4 }, { 23907, 10, -4 }, { -24598, 10, -4 }, { 37595, 10, -4 }, { -34234, 10, -4 }, { -3117, 10, -4 }, { -1608, 10, -4 }, { -436, 10, -3 }, { -332, 10, -3 }, { 4484, 10, -4 }, { -10139, 10, -4 }, { 547, 10, -3 }, { -1349, 10, -4 }, { -9155, 10, -4 }, { 19765, 10, -4 }, { -7752, 10, -4 }, { -3846, 10, -4 }, { 16801, 10, -4 }, { 12772, 10, -4 }, { -7059, 10, -4 }, { -10967, 10, -4 }, { 24792, 10, -4 }, { 20833, 10, -4 }, { -28337, 10, -4 }, { -24428, 10, -4 }, { 3154, 10, -4 }, { 37305, 10, -4 }, { 41091, 10, -4 }, { 44911, 10, -4 }, { -30938, 10, -4 }, { -44222, 10, -4 }, { -35014, 10, -4 }, { 1472, 10, -4 }, { -7711, 10, -4 }, { 9907, 10, -4 }, { -16276, 10, -4 }, { -14726, 10, -4 }, { 25312, 10, -4 }, { 27149, 10, -4 }, { 12648, 10, -4 }, { -4116, 10, -4 }, { -18548, 10, -4 }, { -5912, 10, -4 } }, z { { 19403, 10, -4 }, { -17851, 10, -4 }, { -3246, 10, -4 }, { -1741, 10, -4 }, { 43, 10, -3 }, { -1261, 10, -4 }, { -9193, 10, -4 }, { 8087, 10, -4 }, { -7956, 10, -4 }, { 5987, 10, -4 }, { -17797, 10, -4 }, { 8014, 10, -4 }, { 3092, 10, -4 }, { 1124, 10, -3 }, { 7423, 10, -4 }, { -3523, 10, -4 }, { 14751, 10, -4 }, { -7141, 10, -4 }, { 186, 10, -4 }, { 11131, 10, -4 }, { -248, 10, -2 }, { 4765, 10, -4 }, { 10696, 10, -4 }, { -1164, 10, -3 }, { 612, 10, -4 }, { -19533, 10, -4 }, { -7261, 10, -4 }, { 6357, 10, -4 }, { 18516, 10, -4 }, { 2249, 10, -4 }, { -9898, 10, -4 }, { -10913, 10, -4 }, { 7943, 10, -4 }, { -4271, 10, -4 }, { 12779, 10, -4 }, { -28118, 10, -4 }, { -16725, 10, -4 }, { -16027, 10, -4 }, { -722, 10, -3 }, { 21425, 10, -4 }, { -8857, 10, -4 }, { 23303, 10, -4 }, { 17274, 10, -4 }, { -33049, 10, -4 }, { -18446, 10, -4 }, { -29305, 10, -4 }, { 15096, 10, -4 }, { 4163, 10, -4 }, { 618, 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 "03FADF9800000002" }, { 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 { 581271, 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 { 35526, 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 { "105312 117 17916869007101675237", "10595046 47 18410008870661262594", "11056379 131 18272083920882548951", "11089746 13 18260547836035220456", "11796584 16 17988644030698546110", "12236239 1 18410009936361758850", "12616971 3 18187089451003276277", "15183329 4 17530682096148391258", "16988056 13 15744721896031210109", "16992828 155 17897158014875065725", "17844677 252 18131068272684845617", "20645477 56 15574715806942628803", "21033648 144 17168426081206137854", "21033650 10 18197803053449315745", "21054139 6 18338227262880520930", "21315764 119 18057895649091142206", "21521721 280 12679172856924782266", "21709351 56 18040429997067852910", "22224240 67 12391218389456042366", "23081809 10 18187364325042501610", "23402539 116 18411697677703579488", "23557571 272 17560802108936979561", "23559900 14 17417801842446377779", "24771293 8 18187081785447099588", "3545911 37 16298389071355800499", "4015057 19 17604431919806101769", "4169191 19 17241336909996504876", "465052 167 16343986910525946902", "497634 4 17458067088755125195", "5104073 3 16950855803256398864", "531348 171 18342458084860716571", "633830 44 17895199853025906115", "6700243 42 17701006415889110413" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43016, 10, -2 }, { 1633, 10, -2 }, { 297, 10, -2 }, { 173, 10, -2 }, { 664, 10, -2 }, { 72, 10, -2 }, { -69, 10, -2 }, { -82, 10, -2 }, { -233, 10, -2 }, { -81, 10, -1 }, { -106, 10, -2 }, { 96, 10, -2 }, { 12, 10, -2 }, { -414, 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 { 859104, 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 { 2548, 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 { 2, 11, 22, 23, 8, 31, 26, 28, 20, 21, 19, 4, 9, 29, 25, 30, 15, 13, 27, 17, 7, 10, 6, 18, 24, 16, 14, 1, 5, 12, 3 } } } } }, 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 { "22", "1 -0.57", "12 0.62", "13 -0.14", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "3 -0.36", "32 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.3" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }