PC-Compounds ::= { { id { id cid 2208583 }, 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 }, element { cl, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 17, 12, 13, 11, 18, 31, 44, 31, 11, 14, 17, 17, 18, 35, 11, 15, 18, 15, 19, 16, 20, 23, 24, 32, 21, 22, 20, 33, 34, 26, 36, 27, 37, 28, 38, 29, 39, 26, 27, 31, 40, 30, 41, 30, 42, 43 }, order { single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 18, right 15, rtop 32, rbottom 12, 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, 41, 42, 43, 44 }, conformers { { x { { 49736, 10, -4 }, { -46109, 10, -4 }, { 14461, 10, -4 }, { -34608, 10, -4 }, { -3694, 10, -4 }, { 79859, 10, -4 }, { 79989, 10, -4 }, { -40395, 10, -4 }, { -24426, 10, -4 }, { -18275, 10, -4 }, { -31688, 10, -4 }, { 4458, 10, -4 }, { 25366, 10, -4 }, { -53538, 10, -4 }, { -9149, 10, -4 }, { 37686, 10, -4 }, { -37016, 10, -4 }, { -14526, 10, -4 }, { 7998, 10, -4 }, { 21916, 10, -4 }, { 37936, 10, -4 }, { 49533, 10, -4 }, { -55755, 10, -4 }, { -63697, 10, -4 }, { 61701, 10, -4 }, { 49915, 10, -4 }, { 61509, 10, -4 }, { -68459, 10, -4 }, { -76402, 10, -4 }, { -78782, 10, -4 }, { 74456, 10, -4 }, { -11485, 10, -4 }, { 1744, 10, -4 }, { 28475, 10, -4 }, { -22112, 10, -4 }, { 28868, 10, -4 }, { 49719, 10, -4 }, { -47766, 10, -4 }, { -6192, 10, -3 }, { 70615, 10, -4 }, { -70313, 10, -4 }, { -84441, 10, -4 }, { -88674, 10, -4 }, { 8844, 10, -3 } }, y { { -3034, 10, -3 }, { -9904, 10, -4 }, { 7421, 10, -4 }, { 4518, 10, -4 }, { 11066, 10, -4 }, { -12148, 10, -4 }, { -19931, 10, -4 }, { -1696, 10, -4 }, { 1941, 10, -4 }, { 7359, 10, -4 }, { 32, 10, -2 }, { 16164, 10, -4 }, { 14884, 10, -4 }, { -5513, 10, -4 }, { 11612, 10, -4 }, { 7605, 10, -4 }, { -2843, 10, -4 }, { 7141, 10, -4 }, { 28842, 10, -4 }, { 28124, 10, -4 }, { -6218, 10, -4 }, { 14296, 10, -4 }, { -18537, 10, -4 }, { 3914, 10, -4 }, { -655, 10, -3 }, { -1328, 10, -3 }, { 7237, 10, -4 }, { -22232, 10, -4 }, { 219, 10, -4 }, { -12854, 10, -4 }, { -13496, 10, -4 }, { 11938, 10, -4 }, { 37653, 10, -4 }, { 36347, 10, -4 }, { 13, 10, -2 }, { -11678, 10, -4 }, { 25033, 10, -4 }, { -25899, 10, -4 }, { 14116, 10, -4 }, { 12637, 10, -4 }, { -32409, 10, -4 }, { 752, 10, -3 }, { -1573, 10, -3 }, { -16838, 10, -4 } }, z { { -6068, 10, -4 }, { 29627, 10, -4 }, { -6734, 10, -4 }, { -18411, 10, -4 }, { 16909, 10, -4 }, { 13514, 10, -4 }, { -7841, 10, -4 }, { 3517, 10, -4 }, { 20812, 10, -4 }, { -1594, 10, -4 }, { -652, 10, -3 }, { -7234, 10, -4 }, { -3562, 10, -4 }, { -1057, 10, -4 }, { -10456, 10, -4 }, { -2407, 10, -4 }, { 17263, 10, -4 }, { 12687, 10, -4 }, { -4618, 10, -4 }, { -2152, 10, -4 }, { -4507, 10, -4 }, { 823, 10, -4 }, { -5242, 10, -4 }, { -117, 10, -3 }, { -166, 10, -4 }, { -3389, 10, -4 }, { 1941, 10, -4 }, { -966, 10, -3 }, { -5586, 10, -4 }, { -983, 10, -3 }, { 1108, 10, -4 }, { -21069, 10, -4 }, { -4408, 10, -4 }, { 338, 10, -4 }, { 3069, 10, -3 }, { -703, 10, -3 }, { 2514, 10, -4 }, { -5151, 10, -4 }, { 2114, 10, -4 }, { 4419, 10, -4 }, { -12967, 10, -4 }, { -572, 10, -3 }, { -13269, 10, -4 }, { 14291, 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 "0021B34700000001" }, { 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 { 1202831, 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 { 60959, 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 14405182880795015586", "10369192 42 8358260345877386505", "10669705 162 18261675870303367439", "10670039 82 15719664382309797893", "10674148 151 17749385945513701309", "10917259 69 18117549636305902093", "11796584 16 17240485857108635760", "12202916 173 18260265244568084026", "12236239 1 17988928894203733245", "12342043 65 16809012283591892465", "12596602 18 17489593350807764130", "12643181 29 17312821601950391107", "12760667 363 18333736796898683632", "12977781 61 17699862721780104525", "13533116 47 18272370914338450976", "13540713 4 16227475072780676905", "13673619 4 18113333102852855060", "13685833 64 18409728461158299004", "13782708 43 17968379043064967665", "13811026 1 18333731321115808226", "13885169 127 18409444761678945773", "13914758 101 18341899572104319273", "14068700 675 18342458140415840137", "14294032 229 15503482743957950925", "14931854 50 16950272992730180369", "15064981 194 8213274391509748700", "15183329 4 15791730793361747668", "15188451 53 17988926673483887400", "15320294 125 17561077034199055239", "15347590 135 14549026485362788015", "15361156 5 17604436322490205605", "15510800 12 18114190739060171674", "16126227 98 9799683809754424352", "18393751 57 13254792451781716532", "18603816 31 18129932490612656415", "19841028 212 18340484444525708810", "20028762 73 18201441368018354038", "20105231 36 16732989726354709529", "2026 5 18335979792045827450", "21267235 1 18341612586831864924", "21307412 95 17603592945226502515", "21315764 119 14562531765290480490", "2215653 11 17821728364333402681", "22224240 67 12679463097001316493", "23522609 53 18120969232430355308", "23559900 14 17023753453952581125", "23569943 247 18114455666118761011", "23576562 1 14418703653346193023", "25025965 108 18263910061121619538", "2838139 119 7925914755310484258", "3004659 81 17240203240303685084", "3014063 24 18342739615645212534", "4149490 64 18268713990916316563", "4339292 15 18041560231910545334", "437815 12 18186803595249984405", "474113 269 18131347497319985791", "5104073 3 14619697552330043607", "5470011 282 16588035606580516974", "5718773 13 18410571803482372142", "5758199 1 10519987075603148005", "59682541 35 12823293533551585047", "59755656 215 17168135746270934433", "6126387 218 18343298150419908401", "6608658 132 13551461532405440079", "96874 4 18130782382508576623", "9689198 14 10881397617089062561", "99344 41 18272087188983701743", "9953998 17 12535629393182591653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60438, 10, -2 }, { 2408, 10, -2 }, { 258, 10, -2 }, { 165, 10, -2 }, { 546, 10, -2 }, { 11, 10, -2 }, { -132, 10, -2 }, { 1775, 10, -2 }, { 271, 10, -2 }, { 314, 10, -2 }, { 65, 10, -2 }, { -271, 10, -2 }, { 37, 10, -2 }, { -6, 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 { 1325363, 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 { 3293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 8, 11, 6, 3, 12, 9, 5, 7, 2, 4 } } } } }, 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 { "44", "1 -0.18", "10 0.03", "11 0.62", "12 0.09", "13 0.09", "14 0.12", "15 -0.11", "16 0.05", "17 0.5", "18 0.62", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 0.63", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.24", "9 -0.49" } }, { 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 { 44, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 31 anion", "5 3 12 13 19 20 rings", "6 14 23 24 28 29 30 rings", "6 16 21 22 25 26 27 rings", "6 8 9 10 11 17 18 rings" } } }, count { heavy-atom 31, 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 } } }