PC-Compounds ::= { { id { id cid 54750678 }, 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 }, element { o, o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 18, 19, 19, 19 }, aid2 { 14, 15, 17, 18, 37, 7, 14, 15, 15, 17, 33, 8, 9, 20, 10, 21, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 13, 29, 30, 31, 32, 16, 17, 18, 19, 34, 35, 36 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 14, lbottom 17, right 18, rtop 4, rbottom 19, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 6136, 10, -4 }, { -7321, 10, -4 }, { 37578, 10, -4 }, { 45793, 10, -4 }, { -1164, 10, -4 }, { 14938, 10, -4 }, { -14972, 10, -4 }, { -22177, 10, -4 }, { -21456, 10, -4 }, { -33435, 10, -4 }, { -36705, 10, -4 }, { -45899, 10, -4 }, { -43496, 10, -4 }, { 8669, 10, -4 }, { 1459, 10, -4 }, { 22675, 10, -4 }, { 26057, 10, -4 }, { 32704, 10, -4 }, { 30614, 10, -4 }, { -1527, 10, -3 }, { -15022, 10, -4 }, { -2609, 10, -3 }, { -18209, 10, -4 }, { -17721, 10, -4 }, { -36461, 10, -4 }, { -29628, 10, -4 }, { -39544, 10, -4 }, { -40569, 10, -4 }, { -50957, 10, -4 }, { -52878, 10, -4 }, { -37954, 10, -4 }, { -53324, 10, -4 }, { 16828, 10, -4 }, { 25762, 10, -4 }, { 40358, 10, -4 }, { 25299, 10, -4 }, { 46526, 10, -4 } }, y { { -19653, 10, -4 }, { 25011, 10, -4 }, { 15884, 10, -4 }, { -7259, 10, -4 }, { 245, 10, -3 }, { 19927, 10, -4 }, { -1917, 10, -4 }, { 2064, 10, -4 }, { 3411, 10, -4 }, { -7591, 10, -4 }, { 3377, 10, -4 }, { -6794, 10, -4 }, { -8671, 10, -4 }, { -7654, 10, -4 }, { 16344, 10, -4 }, { -2693, 10, -4 }, { 11685, 10, -4 }, { -11586, 10, -4 }, { -26335, 10, -4 }, { -12854, 10, -4 }, { 1893, 10, -4 }, { 1229, 10, -3 }, { 1351, 10, -3 }, { -2804, 10, -4 }, { -5519, 10, -4 }, { -17882, 10, -4 }, { 3757, 10, -4 }, { 12641, 10, -4 }, { 2784, 10, -4 }, { -14562, 10, -4 }, { -17912, 10, -4 }, { -9872, 10, -4 }, { 29896, 10, -4 }, { -29207, 10, -4 }, { -31384, 10, -4 }, { -3036, 10, -3 }, { 1949, 10, -4 } }, z { { -1709, 10, -4 }, { 872, 10, -4 }, { 1356, 10, -4 }, { -1, 10, -4 }, { -133, 10, -4 }, { 1113, 10, -4 }, { -587, 10, -4 }, { 12333, 10, -4 }, { -13397, 10, -4 }, { 16045, 10, -4 }, { -14074, 10, -4 }, { 7307, 10, -4 }, { -7657, 10, -4 }, { -737, 10, -4 }, { 644, 10, -4 }, { -149, 10, -4 }, { 841, 10, -4 }, { -538, 10, -4 }, { -1528, 10, -4 }, { -1225, 10, -4 }, { 20668, 10, -4 }, { 11842, 10, -4 }, { -16078, 10, -4 }, { -21671, 10, -4 }, { 26389, 10, -4 }, { 16033, 10, -4 }, { -24671, 10, -4 }, { -9642, 10, -4 }, { 9058, 10, -4 }, { 1068, 10, -3 }, { -9646, 10, -4 }, { -12393, 10, -4 }, { 1725, 10, -4 }, { -1091, 10, -3 }, { -1598, 10, -4 }, { 7152, 10, -4 }, { -2901, 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 "03436DD600000001" }, { 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 { 532401, 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 { 35522, 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 { "10967382 1 18411698824644515822", "11471102 20 18410572924532022828", "11615757 297 18272651259738450847", "11796584 16 16805597028292303538", "12236239 1 17560804359641877291", "12553582 1 18342179925624989254", "12596599 1 17918003792900214879", "13140716 1 18052253187963016040", "13296908 3 18333731312425477859", "13862211 1 18411978027926983422", "14251717 144 18413105082462227151", "14386348 63 18040437711245769771", "15219456 202 18187080676479906133", "15375462 189 17989488528109800657", "15848702 151 18131078086606144775", "16945 1 18412262869888690952", "17357779 13 18334570209637949629", "1813 80 18059309672826818772", "200 152 18273208699586311615", "20279233 1 17967531293830168235", "20645477 70 18410003334353654702", "21267235 1 18341338829030722070", "22112679 90 17203890777584422241", "221490 88 18337390431441213422", "23402539 116 18342736273828457134", "23526113 38 18187631514620498897", "23557571 272 17385439912674738981", "23559900 14 17240760649453901898", "2748010 2 18338790097122532772", "474 4 17414701374359716456", "5104073 3 18339357474591092576", "602551 16 14836117805721214437", "77492 1 17561367313790110565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35757, 10, -2 }, { 843, 10, -2 }, { 217, 10, -2 }, { 111, 10, -2 }, { 15, 10, -1 }, { 17, 10, -2 }, { -4, 10, -2 }, { -279, 10, -2 }, { 5, 10, -2 }, { -206, 10, -2 }, { -2, 10, -2 }, { 156, 10, -2 }, { -7, 10, -2 }, { 52, 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 { 746987, 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 { 198, 10, 0 } } } } }, 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 { 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 { "15", "1 -0.57", "14 0.62", "15 0.69", "16 0.03", "17 0.62", "18 -0.06", "19 0.14", "2 -0.57", "3 -0.57", "33 0.37", "37 0.45", "4 -0.53", "5 -0.42", "6 -0.49", "7 0.3" } }, { 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 { 28, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "6 5 6 14 15 16 17 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, 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 19 } } }