PC-Compounds ::= { { id { id cid 54690402 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23 }, aid2 { 10, 32, 11, 15, 7, 11, 14, 15, 18, 31, 18, 23, 8, 12, 10, 13, 10, 11, 15, 16, 24, 17, 25, 26, 27, 28, 17, 29, 30, 19, 20, 33, 21, 22, 23, 34, 35, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, 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 { { 6402, 10, -4 }, { 7572, 10, -4 }, { -12705, 10, -4 }, { 27502, 10, -4 }, { -15576, 10, -4 }, { -34733, 10, -4 }, { 34323, 10, -4 }, { 26997, 10, -4 }, { 6101, 10, -4 }, { 12445, 10, -4 }, { 13742, 10, -4 }, { 4822, 10, -3 }, { 33746, 10, -4 }, { 35197, 10, -4 }, { -8468, 10, -4 }, { 54749, 10, -4 }, { 47513, 10, -4 }, { -29639, 10, -4 }, { -37339, 10, -4 }, { -51156, 10, -4 }, { -56771, 10, -4 }, { -5992, 10, -3 }, { -48202, 10, -4 }, { 54317, 10, -4 }, { 28586, 10, -4 }, { 42707, 10, -4 }, { 39951, 10, -4 }, { 28799, 10, -4 }, { 65479, 10, -4 }, { 52552, 10, -4 }, { -10466, 10, -4 }, { 9446, 10, -4 }, { -33595, 10, -4 }, { -67502, 10, -4 }, { -70358, 10, -4 }, { -56676, 10, -4 }, { -59566, 10, -4 }, { -52079, 10, -4 } }, y { { 18914, 10, -4 }, { -27108, 10, -4 }, { -13687, 10, -4 }, { -15257, 10, -4 }, { 2963, 10, -4 }, { 1355, 10, -3 }, { -2906, 10, -4 }, { 8303, 10, -4 }, { -4494, 10, -4 }, { 7189, 10, -4 }, { -16592, 10, -4 }, { -1682, 10, -4 }, { 20467, 10, -4 }, { -26882, 10, -4 }, { -568, 10, -3 }, { 10441, 10, -4 }, { 21522, 10, -4 }, { 4517, 10, -4 }, { -3391, 10, -4 }, { -1935, 10, -4 }, { 7256, 10, -4 }, { -10191, 10, -4 }, { 14687, 10, -4 }, { -10069, 10, -4 }, { 29398, 10, -4 }, { -2937, 10, -3 }, { -24686, 10, -4 }, { -35646, 10, -4 }, { 11189, 10, -4 }, { 30973, 10, -4 }, { 898, 10, -3 }, { 26094, 10, -4 }, { -10679, 10, -4 }, { 866, 10, -3 }, { -6896, 10, -4 }, { -9441, 10, -4 }, { -20685, 10, -4 }, { 21987, 10, -4 } }, z { { 8626, 10, -4 }, { -389, 10, -3 }, { 12861, 10, -4 }, { -3903, 10, -4 }, { -3546, 10, -4 }, { -12864, 10, -4 }, { -165, 10, -3 }, { 2554, 10, -4 }, { 2485, 10, -4 }, { 4576, 10, -4 }, { -2039, 10, -4 }, { -3543, 10, -4 }, { 4762, 10, -4 }, { -831, 10, -3 }, { 461, 10, -3 }, { -131, 10, -3 }, { 2842, 10, -4 }, { -419, 10, -3 }, { 4185, 10, -4 }, { 3625, 10, -4 }, { -5171, 10, -4 }, { 12416, 10, -4 }, { -13128, 10, -4 }, { -6783, 10, -4 }, { 8187, 10, -4 }, { -746, 10, -4 }, { -17921, 10, -4 }, { -9674, 10, -4 }, { -2815, 10, -4 }, { 4633, 10, -4 }, { -9964, 10, -4 }, { 2826, 10, -4 }, { 1119, 10, -3 }, { -5891, 10, -4 }, { 12002, 10, -4 }, { 2285, 10, -3 }, { 9315, 10, -4 }, { -20157, 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 "0342826200000002" }, { 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 { 814097, 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 { 35547, 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 18041838544947294768", "10411042 1 17981612555419012094", "10498660 4 17604419688150940197", "10693767 8 17702951323473896974", "11497681 19 18129657655966621415", "11595378 159 16226316037095170221", "12236239 1 16845578608072213099", "12403259 415 18261396628720180583", "12730499 353 18411142450133303786", "12769317 202 18342167886726046672", "12788726 201 16629974230852685051", "12916748 109 17676207978811584385", "13009979 54 17057816101080191434", "13402501 40 18333729134824831021", "13955234 65 18343580729414327722", "15081414 286 18412550907217110556", "15961568 22 17530688735867729580", "17844677 252 18342182103299820413", "200 152 17704073979946668065", "20612939 158 18271525308007008262", "20645477 56 18333730247431921939", "20645477 70 18272939288983149814", "21033648 29 18335972151662667193", "21033650 10 16516817926812905852", "21267235 1 18272098154398750230", "21623969 137 18411707603410131915", "21792961 116 18261971682614206494", "221357 26 18341887451326886245", "22289505 5 18340482275345067860", "23402539 116 17821722862448446711", "23402655 69 18272084981158923525", "23557571 272 17894635850715657285", "23559900 14 17822581499257140702", "2916195 48 18186798101849383185", "335352 9 18341896303855350542", "3545911 37 18410578408973066784", "4072396 5 18340192034925272498", "4073 2 18187089464204774107", "42630746 31 18272370867346699974", "4325135 7 18341330093700134511", "4340502 62 18409732880532018174", "495365 180 18131058386144844872", "5104073 3 18187083897948095401", "5281201 14 18338518543082205357", "542803 24 16773800307384004137", "59755656 215 18410858746384766054", "633830 44 18335972065931509151", "8272917 22 18273218577837136310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44078, 10, -2 }, { 1376, 10, -2 }, { 237, 10, -2 }, { 102, 10, -2 }, { 1074, 10, -2 }, { 8, 10, -1 }, { -3, 10, -2 }, { -364, 10, -2 }, { -63, 10, -2 }, { -257, 10, -2 }, { -27, 10, -2 }, { 101, 10, -2 }, { -4, 10, -2 }, { 209, 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 { 965773, 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 { 2371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 1, 6, 3, 5, 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 { "32", "1 -0.53", "10 0.05", "11 0.62", "12 -0.15", "13 -0.15", "14 0.3", "15 0.62", "16 -0.15", "17 -0.15", "18 0.43", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.14", "23 0.16", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.45", "33 0.15", "34 0.15", "38 0.15", "4 -0.48", "5 -0.55", "6 -0.62", "7 0.12", "8 0.03", "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 { 3, 10, 0 } }, { 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 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 7 8 9 10 11 rings", "6 6 18 19 20 21 23 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }