PC-Compounds ::= { { id { id cid 5425479 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 14, 17, 9, 10, 11, 7, 9, 10, 10, 11, 20, 13, 18, 19, 9, 11, 12, 14, 21, 22, 23, 24, 15, 16, 25, 17, 26, 27 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 14, rbottom 21, parity same, 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 }, conformers { { x { { -30634, 10, -4 }, { -4659, 10, -4 }, { 40501, 10, -4 }, { 9397, 10, -4 }, { 17996, 10, -4 }, { 24603, 10, -4 }, { 21463, 10, -4 }, { 1254, 10, -4 }, { 4283, 10, -4 }, { 28538, 10, -4 }, { 11789, 10, -4 }, { -11552, 10, -4 }, { 23562, 10, -4 }, { -23317, 10, -4 }, { -29605, 10, -4 }, { -40951, 10, -4 }, { -42669, 10, -4 }, { 13563, 10, -4 }, { 30632, 10, -4 }, { 32143, 10, -4 }, { -13787, 10, -4 }, { 31622, 10, -4 }, { 14497, 10, -4 }, { 26199, 10, -4 }, { -26433, 10, -4 }, { -47518, 10, -4 }, { -50414, 10, -4 } }, y { { 2053, 10, -4 }, { -13519, 10, -4 }, { -1569, 10, -4 }, { 3165, 10, -3 }, { -7986, 10, -4 }, { 14616, 10, -4 }, { -22023, 10, -4 }, { 9346, 10, -4 }, { -5085, 10, -4 }, { 1355, 10, -4 }, { 19716, 10, -4 }, { 13177, 10, -4 }, { -29146, 10, -4 }, { 4885, 10, -4 }, { -1222, 10, -4 }, { -8586, 10, -4 }, { -7661, 10, -4 }, { -27059, 10, -4 }, { -2268, 10, -3 }, { 2141, 10, -3 }, { 23735, 10, -4 }, { -24499, 10, -4 }, { -28867, 10, -4 }, { -3963, 10, -3 }, { -599, 10, -4 }, { -14275, 10, -4 }, { -12227, 10, -4 } }, z { { -1394, 10, -3 }, { -1855, 10, -4 }, { -2438, 10, -4 }, { 2914, 10, -4 }, { -2523, 10, -4 }, { 159, 10, -4 }, { -4514, 10, -4 }, { 538, 10, -4 }, { -1386, 10, -4 }, { -1688, 10, -4 }, { 134, 10, -3 }, { 161, 10, -3 }, { 8688, 10, -4 }, { 1124, 10, -4 }, { 1152, 10, -3 }, { 7044, 10, -4 }, { -6593, 10, -4 }, { -10195, 10, -4 }, { -1048, 10, -3 }, { 722, 10, -4 }, { 3071, 10, -4 }, { 14461, 10, -4 }, { 14824, 10, -4 }, { 6988, 10, -4 }, { 21855, 10, -4 }, { 13497, 10, -4 }, { -12591, 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 "0052C94700000001" }, { 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 { 385189, 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 { 30447, 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 { "10366900 7 18114750424996365395", "10967382 1 18411702118657701950", "10980938 120 18412545418301114654", "11471102 20 18339922718194108301", "11615757 297 18272654579879870583", "12032990 46 18340776953019182076", "12236239 1 17561367314132885079", "12553582 1 18195535783248092627", "13140716 1 18124030393117994824", "13296908 3 18262800662087723879", "13862211 1 18412261723375172086", "14251717 144 18340768229698004271", "14252887 29 17917439700522123454", "15375462 189 18273217499663071379", "16945 1 18411979195398075380", "19049666 15 18114177493633692273", "19433438 38 17967809440386527135", "200 152 18202278130789366517", "20201158 50 18334861627585211123", "20645477 70 18413384350353216807", "21452121 199 18191291694334764802", "21501502 16 18266463092058936512", "21639500 275 18268702973617963269", "221490 88 18265619973031068459", "2255824 54 18269558402054042316", "22854114 111 18341051929589301357", "23184049 29 17977103457721110954", "2334 1 17763463215657440172", "23402539 116 18272931579542824540", "23526113 38 17967536748428189059", "23559900 14 17968089772775635094", "2748010 2 18196929972634437660", "33824 294 18337953497242863083", "7364860 26 18271525411207854448", "77492 1 17489310828017366309", "81228 2 17548697378856750561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32613, 10, -2 }, { 694, 10, -2 }, { 263, 10, -2 }, { 96, 10, -2 }, { 343, 10, -2 }, { 17, 10, -2 }, { 6, 10, -2 }, { -257, 10, -2 }, { 34, 10, -2 }, { -259, 10, -2 }, { -48, 10, -2 }, { 77, 10, -2 }, { -18, 10, -2 }, { -2, 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 { 685452, 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 { 1849, 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 { "21", "1 -0.08", "10 0.69", "11 0.62", "12 -0.11", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.11", "2 -0.57", "20 0.37", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.3", "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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 14 15 16 17 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 } } }