PC-Compounds ::= { { id { id cid 54690450 }, 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 }, element { o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 18, 20, 8, 22, 13, 23, 14, 36, 17, 20, 8, 10, 11, 12, 14, 17, 20, 15, 24, 16, 25, 13, 26, 16, 15, 27, 28, 19, 19, 21, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 17, lbottom 20, right 14, rtop 15, rbottom 4, parity opposite, type planar }, planar { left 10, ltop 7, lbottom 24, right 15, rtop 27, rbottom 14, 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 }, conformers { { x { { 37683, 10, -4 }, { -28153, 10, -4 }, { -5973, 10, -3 }, { 16938, 10, -4 }, { 42017, 10, -4 }, { 15098, 10, -4 }, { -21949, 10, -4 }, { -3123, 10, -3 }, { 27393, 10, -4 }, { -8473, 10, -4 }, { -25365, 10, -4 }, { -43927, 10, -4 }, { -47343, 10, -4 }, { 16322, 10, -4 }, { 2989, 10, -4 }, { -38062, 10, -4 }, { 4055, 10, -3 }, { 50369, 10, -4 }, { 52176, 10, -4 }, { 25941, 10, -4 }, { 6173, 10, -3 }, { -22426, 10, -4 }, { -62549, 10, -4 }, { -8372, 10, -4 }, { -18294, 10, -4 }, { -51175, 10, -4 }, { 575, 10, -4 }, { -40056, 10, -4 }, { 62047, 10, -4 }, { 61366, 10, -4 }, { 7146, 10, -3 }, { 61101, 10, -4 }, { -2016, 10, -3 }, { -29526, 10, -4 }, { -13136, 10, -4 }, { 2607, 10, -3 }, { -56063, 10, -4 }, { -62178, 10, -4 }, { -72822, 10, -4 } }, y { { -1752, 10, -3 }, { 22803, 10, -4 }, { -11789, 10, -4 }, { 21611, 10, -4 }, { 19573, 10, -4 }, { -16534, 10, -4 }, { 445, 10, -3 }, { 11027, 10, -4 }, { 2183, 10, -4 }, { 10008, 10, -4 }, { -7585, 10, -4 }, { 557, 10, -3 }, { -6462, 10, -4 }, { 9008, 10, -4 }, { 3684, 10, -4 }, { -13039, 10, -4 }, { 8466, 10, -4 }, { -11792, 10, -4 }, { 314, 10, -4 }, { -11252, 10, -4 }, { -20592, 10, -4 }, { 21988, 10, -4 }, { -24118, 10, -4 }, { 20037, 10, -4 }, { -12842, 10, -4 }, { 10685, 10, -4 }, { -5844, 10, -4 }, { -22403, 10, -4 }, { 4461, 10, -4 }, { -30053, 10, -4 }, { -15954, 10, -4 }, { -22788, 10, -4 }, { 32137, 10, -4 }, { 1748, 10, -3 }, { 16207, 10, -4 }, { 24576, 10, -4 }, { -32182, 10, -4 }, { -23023, 10, -4 }, { -26893, 10, -4 } }, z { { -674, 10, -3 }, { -9983, 10, -4 }, { -1416, 10, -4 }, { 11148, 10, -4 }, { 9815, 10, -4 }, { -5892, 10, -4 }, { 4242, 10, -4 }, { -3834, 10, -4 }, { 228, 10, -3 }, { 6407, 10, -4 }, { 10414, 10, -4 }, { -5734, 10, -4 }, { 441, 10, -4 }, { 5528, 10, -4 }, { 3375, 10, -4 }, { 8515, 10, -4 }, { 4866, 10, -4 }, { -4388, 10, -4 }, { 1014, 10, -4 }, { -3718, 10, -4 }, { -852, 10, -3 }, { -23014, 10, -4 }, { 5192, 10, -4 }, { 10608, 10, -4 }, { 1679, 10, -3 }, { -12018, 10, -4 }, { -853, 10, -4 }, { 13614, 10, -4 }, { 2708, 10, -4 }, { -3025, 10, -4 }, { -6598, 10, -4 }, { -19226, 10, -4 }, { -26395, 10, -4 }, { -30021, 10, -4 }, { -22869, 10, -4 }, { 12283, 10, -4 }, { 1605, 10, -4 }, { 16083, 10, -4 }, { 2609, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342829200000002" }, { 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 { 1024863, 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 { 35523, 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 18339068407230527904", "10366900 7 17749111088490211427", "12166972 35 18410017641269584052", "12236239 1 16487252166552802632", "12616971 3 16487248868313428712", "13073987 5 17988927777359366640", "13402501 40 18411702101588979403", "13533116 47 17917995022318156880", "13685833 64 18341055198497439203", "13782708 43 18409446977212131234", "13862211 1 18200597987155391790", "13955234 65 17845646071275081304", "14386348 63 18410012156527444163", "14849402 71 15122924302401336970", "14910302 57 18334007298233556663", "15196674 1 18343304755678429546", "15961568 22 17459191940405761516", "17844677 252 18272376364419912648", "17870717 6 18187369800772323907", "19433438 38 18335700503195933503", "19489759 90 17749109958929714226", "200 152 17846498127834362641", "20028762 73 17775287153629857670", "20645477 70 18201720631154724934", "21033650 10 17386572336647966344", "21065201 7 18040429967303749264", "21267235 1 18131641067109536278", "21623969 137 17917997174223768702", "221357 26 18410854356427087921", "22393880 68 18262233309729592154", "2297311 6 18041001743657485157", "23402539 116 17967523597934575957", "23522609 53 18053138156741526089", "23557571 272 18186236221184816605", "23559900 14 18408879646476464129", "239999 70 18412263943878363602", "2838139 119 11098115783357744579", "2871803 45 18334012795818316498", "3004659 81 18335422357277923802", "3268164 11 17458336417026161973", "34797466 226 17894919571944530532", "4214541 1 18339362967986145217", "46194498 28 18261109724995089532", "465052 167 17989492896919884726", "5104073 3 18131350773984478784", "5281201 14 18335140882333238356", "5283173 99 18262233300913116068", "59755656 215 18333727996906339467", "9709674 26 18336548321387723403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43811, 10, -2 }, { 1486, 10, -2 }, { 245, 10, -2 }, { 12, 10, -1 }, { 66, 10, -2 }, { 11, 10, -2 }, { -4, 10, -1 }, { -917, 10, -2 }, { -136, 10, -2 }, { -79, 10, -2 }, { -51, 10, -2 }, { -22, 10, -2 }, { 61, 10, -2 }, { 28, 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 { 935714, 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 { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 5, 8, 6, 4, 1, 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 { "30", "1 -0.23", "10 -0.18", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.06", "19 -0.14", "2 -0.36", "20 0.71", "21 0.14", "22 0.28", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "36 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 0.03", "8 0.08", "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 { 42, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 1 9 17 18 19 20 rings", "6 7 8 11 12 13 16 rings" } } }, count { heavy-atom 23, 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 11 } } }