PC-Compounds ::= { { id { id cid 583626 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22 }, aid2 { 9, 10, 21, 22, 13, 7, 9, 10, 10, 13, 26, 11, 12, 9, 13, 15, 16, 23, 17, 24, 16, 17, 19, 18, 25, 27, 28, 20, 21, 29, 30, 31, 22, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 15, rtop 18, rbottom 25, 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 }, conformers { { x { { -3572, 10, -4 }, { -1544, 10, -3 }, { 57793, 10, -4 }, { 28759, 10, -4 }, { -10496, 10, -4 }, { 6276, 10, -4 }, { -24509, 10, -4 }, { 13185, 10, -4 }, { -988, 10, -4 }, { -7312, 10, -4 }, { -28265, 10, -4 }, { -33978, 10, -4 }, { 17097, 10, -4 }, { -51348, 10, -4 }, { 22902, 10, -4 }, { -4175, 10, -3 }, { -47463, 10, -4 }, { 37338, 10, -4 }, { -65767, 10, -4 }, { 44881, 10, -4 }, { 45054, 10, -4 }, { 57603, 10, -4 }, { -21383, 10, -4 }, { -31516, 10, -4 }, { 20415, 10, -4 }, { 8536, 10, -4 }, { -44678, 10, -4 }, { -54835, 10, -4 }, { -72175, 10, -4 }, { -68385, 10, -4 }, { -68021, 10, -4 }, { 41874, 10, -4 }, { 43527, 10, -4 }, { 67106, 10, -4 } }, y { { 18102, 10, -4 }, { -26855, 10, -4 }, { 445, 10, -3 }, { -16189, 10, -4 }, { -4054, 10, -4 }, { -20951, 10, -4 }, { -35, 10, -3 }, { 1845, 10, -4 }, { 6313, 10, -4 }, { -17837, 10, -4 }, { 12107, 10, -4 }, { -9309, 10, -4 }, { -12376, 10, -4 }, { 6753, 10, -4 }, { 11092, 10, -4 }, { 15676, 10, -4 }, { -574, 10, -3 }, { 8355, 10, -4 }, { 10564, 10, -4 }, { 7004, 10, -4 }, { 6828, 10, -4 }, { 4573, 10, -4 }, { 19104, 10, -4 }, { -18763, 10, -4 }, { 2167, 10, -3 }, { -30841, 10, -4 }, { 25369, 10, -4 }, { -1269, 10, -3 }, { 1763, 10, -4 }, { 15545, 10, -4 }, { 1733, 10, -3 }, { 7636, 10, -4 }, { 7046, 10, -4 }, { 2807, 10, -4 } }, z { { 3955, 10, -4 }, { -3489, 10, -4 }, { 6732, 10, -4 }, { -187, 10, -4 }, { 73, 10, -4 }, { -507, 10, -4 }, { 5, 10, -4 }, { 657, 10, -4 }, { 1532, 10, -4 }, { -1233, 10, -4 }, { -4835, 10, -4 }, { 4779, 10, -4 }, { -1, 10, -4 }, { -128, 10, -4 }, { 601, 10, -4 }, { -49, 10, -2 }, { 4712, 10, -4 }, { -37, 10, -4 }, { -204, 10, -4 }, { -11488, 10, -4 }, { 10819, 10, -4 }, { -6856, 10, -4 }, { -9448, 10, -4 }, { 9478, 10, -4 }, { 1083, 10, -4 }, { -1161, 10, -4 }, { -885, 10, -3 }, { 8648, 10, -4 }, { -1413, 10, -4 }, { 9184, 10, -4 }, { -8517, 10, -4 }, { -21846, 10, -4 }, { 21514, 10, -4 }, { -1168, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0008E7CA00000001" }, { 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 { 797969, 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 17822300089142471161", "10411042 1 17547009628593536767", "11578080 2 16372674160641607135", "11646440 116 18131360729956417745", "12011746 2 18343867714206162356", "12107183 9 16883265292443157424", "12236239 1 17821728364575982728", "12390115 104 18200606782784294505", "12403259 415 18271806886168682752", "12403814 3 17603860122161866327", "12592029 89 18260830388827248122", "12596602 18 16009036106991604121", "12788726 201 17917151585088494121", "12838862 33 18339623599328553081", "12969540 114 17774993587886710749", "13140716 1 18195805395619824248", "13533116 47 17845937325755258606", "13685833 64 9799686013531589853", "14790565 3 18340493274545413681", "15099037 51 18413109489146191116", "15196674 1 18410293584117342867", "1601671 61 18335420166560032380", "19784866 170 18260550013367283603", "19784866 9 18260544520040867322", "200 152 15410902859718217584", "20602899 9 15841555197065967759", "20645477 56 18411136956590264957", "21033648 29 18271796960404465848", "21150785 3 16773789308357991541", "21236236 1 18270115842097348327", "21267235 1 18337681909048720163", "21279426 13 18198347256097168284", "21421861 104 17822558410029786386", "2215653 11 17846790602644285756", "22182313 1 18127716952495739775", "23198884 109 16272211882006302753", "23402539 116 18272365403678827237", "23559900 14 18130509730122327960", "23569914 152 16477690543055885677", "23569943 247 17058109709139313798", "25147074 1 18338497699622423879", "293599 30 18412545405521584343", "3004659 81 18334298635505043022", "335352 9 18411982473127912188", "34934 24 18411976975032027562", "3545911 37 18409731750966090877", "3759504 43 18040720302518663427", "4072396 5 18410283697508536866", "495365 180 17346871274377393218", "5104073 3 18189622649006319169", "5385378 56 18339930299022518979", "542803 24 17603304868826892188", "5486654 2 18412829088011524797", "59755656 215 18341900650040611190", "59755656 520 17312820498260223866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41931, 10, -2 }, { 1363, 10, -2 }, { 196, 10, -2 }, { 81, 10, -2 }, { 54, 10, -2 }, { 106, 10, -2 }, { 0, 10, 0 }, { -557, 10, -2 }, { -4, 10, -2 }, { 8, 10, -1 }, { -16, 10, -2 }, { -6, 10, -1 }, { -12, 10, -2 }, { 28, 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 { 929572, 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 { 2229, 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 { 1, 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 { "31", "1 -0.57", "10 0.69", "11 -0.15", "12 -0.15", "13 0.62", "14 -0.14", "15 -0.1", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.01", "22 -0.01", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "9 0.62" } }, { 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 3 18 20 21 22 rings", "6 5 6 8 9 10 13 rings", "6 7 11 12 14 16 17 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 3 } } }