PC-Compound ::= { id { id cid 9607361 }, 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 { cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 12, 10, 11, 15, 19, 15, 18, 30, 7, 19, 33, 21, 24, 25, 10, 12, 13, 14, 12, 15, 16, 26, 17, 27, 17, 28, 29, 19, 31, 32, 21, 22, 23, 34, 24, 35, 25, 36, 37, 38 }, order { single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 21, rtop 34, rbottom 20, 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 }, conformers { { x { { 24189, 10, -4 }, { 43431, 10, -4 }, { 1145, 10, -3 }, { -10182, 10, -4 }, { 10803, 10, -4 }, { -24798, 10, -4 }, { -35014, 10, -4 }, { -81222, 10, -4 }, { 48762, 10, -4 }, { 54887, 10, -4 }, { 30504, 10, -4 }, { 34648, 10, -4 }, { 56868, 10, -4 }, { 68739, 10, -4 }, { 17403, 10, -4 }, { 7061, 10, -3 }, { 76462, 10, -4 }, { -2569, 10, -4 }, { -12607, 10, -4 }, { -5818, 10, -3 }, { -45949, 10, -4 }, { -69566, 10, -4 }, { -58057, 10, -4 }, { -80802, 10, -4 }, { -69808, 10, -4 }, { 5252, 10, -3 }, { 73406, 10, -4 }, { 76723, 10, -4 }, { 87156, 10, -4 }, { 15576, 10, -4 }, { -3373, 10, -4 }, { -4366, 10, -4 }, { -26466, 10, -4 }, { -46621, 10, -4 }, { -69881, 10, -4 }, { -49309, 10, -4 }, { -90064, 10, -4 }, { -70363, 10, -4 } }, y { { -18055, 10, -4 }, { 16476, 10, -4 }, { 16902, 10, -4 }, { -4907, 10, -4 }, { 1285, 10, -3 }, { 11664, 10, -4 }, { 296, 10, -3 }, { -14173, 10, -4 }, { -7739, 10, -4 }, { 3806, 10, -4 }, { 6816, 10, -4 }, { -5791, 10, -4 }, { -19081, 10, -4 }, { 4291, 10, -4 }, { 12506, 10, -4 }, { -18634, 10, -4 }, { -706, 10, -3 }, { 18023, 10, -4 }, { 6852, 10, -4 }, { 607, 10, -4 }, { 8453, 10, -4 }, { 7007, 10, -4 }, { -13019, 10, -4 }, { -812, 10, -4 }, { -19943, 10, -4 }, { -28266, 10, -4 }, { 13309, 10, -4 }, { -27402, 10, -4 }, { -6805, 10, -4 }, { 9103, 10, -4 }, { 21862, 10, -4 }, { 26161, 10, -4 }, { 21489, 10, -4 }, { 19321, 10, -4 }, { 17691, 10, -4 }, { -18373, 10, -4 }, { 3615, 10, -4 }, { -30666, 10, -4 } }, z { { -7398, 10, -4 }, { 7636, 10, -4 }, { 11976, 10, -4 }, { -13236, 10, -4 }, { -10626, 10, -4 }, { -6192, 10, -4 }, { -4508, 10, -4 }, { 6718, 10, -4 }, { 306, 10, -4 }, { 5275, 10, -4 }, { 2148, 10, -4 }, { -1436, 10, -4 }, { -2171, 10, -4 }, { 7799, 10, -4 }, { 1842, 10, -4 }, { 325, 10, -4 }, { 5256, 10, -4 }, { -12465, 10, -4 }, { -10628, 10, -4 }, { 2125, 10, -4 }, { -316, 10, -4 }, { 6601, 10, -4 }, { -107, 10, -4 }, { 8741, 10, -4 }, { 2334, 10, -4 }, { -6036, 10, -4 }, { 11661, 10, -4 }, { -1615, 10, -4 }, { 7165, 10, -4 }, { -18777, 10, -4 }, { -22676, 10, -4 }, { -5377, 10, -4 }, { -4242, 10, -4 }, { 1643, 10, -4 }, { 8416, 10, -4 }, { -3616, 10, -4 }, { 12256, 10, -4 }, { 775, 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 "009298C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595203, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45737, 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 17060339638884009585", "10299344 5 18335424573080128213", "11297750 10 15049518586363738044", "11409948 41 13912868785038786632", "11578080 2 16986285422752652802", "12596602 18 18273215300740211993", "13540713 5 16413486051784237669", "13668630 136 17313384574201379867", "13673619 4 17749387070383644285", "13685833 64 18335420162122360900", "13885169 127 18335137554034309637", "13968360 50 12829481537527308592", "14251764 18 18202562899531311085", "14344974 204 18267869578713526103", "14344974 52 10015577295637123265", "14556957 393 14201684100537951751", "14767858 380 14562528470496929137", "14849402 71 17845366811858449696", "15183329 4 10809337841498074271", "15352257 5 18334012791797844011", "15419008 91 17896578713659193501", "15510800 12 17749685051283488675", "15716309 27 18411418427857596845", "16992779 147 17415827240355616936", "16994733 274 12463581660168659127", "1754911 235 9223231820281381835", "1818759 1 17313393340182106691", "18335252 114 10881399850535684770", "18335252 98 18334575729609797982", "18608769 82 18410008844928615947", "20105231 36 18130793331176604574", "20157964 124 8286203864204664032", "20554085 129 13398628338191992044", "21150785 3 12251903703068801969", "21267235 1 18271807883513432372", "21298829 104 10592047972639958923", "21424621 283 11959739269849181237", "21623969 137 18272090482838119006", "22149856 69 18343304730615793528", "23576562 1 8285614495643362611", "246663 6 17675927594888305881", "3178227 256 18131066035507842458", "33532 11 18334574624996354434", "3383291 50 17822297924711414267", "3627633 1 18041556932368822133", "5385378 56 14117527514833725308", "543368 44 10807941453884434847", "59682541 35 18413106186295072882", "999808 66 18408322185844421575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48854, 10, -2 }, { 2644, 10, -2 }, { 205, 10, -2 }, { 104, 10, -2 }, { 2872, 10, -2 }, { 43, 10, -2 }, { -13, 10, -2 }, { 1224, 10, -2 }, { 907, 10, -2 }, { -79, 10, -2 }, { -9, 10, -2 }, { 15, 10, -2 }, { -26, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1034175, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 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, 25, 7, 5, 23, 8, 21, 24, 10, 18, 12, 11, 20, 15, 3, 22, 4, 19, 9, 6, 17, 16, 14, 13, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.12", "10 0.04", "11 -0.05", "12 0.12", "13 -0.15", "14 -0.15", "15 0.71", "16 -0.15", "17 -0.15", "18 0.36", "19 0.57", "2 -0.08", "20 0.09", "21 0.3", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "33 0.37", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.73", "6 -0.37", "7 -0.51", "8 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 9 10 11 12 rings", "6 8 20 22 23 24 25 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 6 } }