PC-Compounds ::= { { id { id cid 54691795 }, 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 }, element { f, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 16, 33, 13, 19, 9, 9, 11, 13, 26, 19, 20, 30, 17, 11, 12, 14, 15, 13, 16, 17, 27, 18, 28, 19, 18, 29, 21, 22, 23, 31, 24, 32, 25, 34, 25, 35 }, order { single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 13, right 16, rtop 19, rbottom 2, 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 }, conformers { { x { { -76028, 10, -4 }, { 595, 10, -3 }, { -7488, 10, -4 }, { -17416, 10, -4 }, { 67777, 10, -4 }, { 53119, 10, -4 }, { 15246, 10, -4 }, { -21119, 10, -4 }, { 56099, 10, -4 }, { 23227, 10, -4 }, { 26531, 10, -4 }, { 895, 10, -3 }, { 3918, 10, -4 }, { 32852, 10, -4 }, { 39362, 10, -4 }, { 1137, 10, -4 }, { 4592, 10, -3 }, { 49141, 10, -4 }, { -13463, 10, -4 }, { -35139, 10, -4 }, { -41238, 10, -4 }, { -42854, 10, -4 }, { -55051, 10, -4 }, { -56667, 10, -4 }, { -62765, 10, -4 }, { 15424, 10, -4 }, { 30507, 10, -4 }, { 41824, 10, -4 }, { 59267, 10, -4 }, { -16256, 10, -4 }, { -35343, 10, -4 }, { -3887, 10, -3 }, { 11881, 10, -4 }, { -59803, 10, -4 }, { -62689, 10, -4 } }, y { { 59, 10, -4 }, { -20311, 10, -4 }, { 20947, 10, -4 }, { -278, 10, -3 }, { -9362, 10, -4 }, { -24873, 10, -4 }, { 24614, 10, -4 }, { -6011, 10, -4 }, { -12896, 10, -4 }, { 3082, 10, -4 }, { 16436, 10, -4 }, { 302, 10, -3 }, { 1714, 10, -3 }, { -6812, 10, -4 }, { 20402, 10, -4 }, { -7362, 10, -4 }, { -3015, 10, -4 }, { 10461, 10, -4 }, { -5103, 10, -4 }, { -4464, 10, -4 }, { -5718, 10, -4 }, { -1684, 10, -4 }, { -4194, 10, -4 }, { -161, 10, -4 }, { -1416, 10, -4 }, { 34649, 10, -4 }, { -17152, 10, -4 }, { 30783, 10, -4 }, { 13524, 10, -4 }, { -8024, 10, -4 }, { -7879, 10, -4 }, { -565, 10, -4 }, { -21693, 10, -4 }, { -5167, 10, -4 }, { 2006, 10, -4 } }, z { { 6491, 10, -4 }, { -7799, 10, -4 }, { -5052, 10, -4 }, { -21189, 10, -4 }, { 6602, 10, -4 }, { 1454, 10, -4 }, { 212, 10, -4 }, { 1727, 10, -4 }, { 369, 10, -3 }, { -1022, 10, -4 }, { 147, 10, -3 }, { -4022, 10, -4 }, { -3168, 10, -4 }, { -344, 10, -4 }, { 4688, 10, -4 }, { -7062, 10, -4 }, { 2901, 10, -4 }, { 5391, 10, -4 }, { -9816, 10, -4 }, { 2943, 10, -4 }, { 15425, 10, -4 }, { -8341, 10, -4 }, { 16624, 10, -4 }, { -7143, 10, -4 }, { 534, 10, -3 }, { 1601, 10, -4 }, { -2483, 10, -4 }, { 6603, 10, -4 }, { 7921, 10, -4 }, { 10443, 10, -4 }, { 24298, 10, -4 }, { -18325, 10, -4 }, { -245, 10, -4 }, { 26341, 10, -4 }, { -15918, 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 "034287D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91475, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55993, 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 { "10299344 5 12396298158608353417", "10688039 33 18259703389214222437", "11045977 3 18113621222170034211", "11089746 13 16916781915908788617", "11128504 68 11963387453250283824", "11545043 162 17385444349782052801", "11638347 137 18334300886131489467", "117089 54 17903355906181410674", "11796584 16 17022902367158518339", "11961588 58 11815893431651281389", "12166972 35 18201717405618897057", "12236239 1 17775563169733880127", "12422481 6 18059576823929315436", "12596602 18 18271809077002885115", "12616971 3 18131629010840690813", "13140716 1 18269549610878466654", "13167372 99 18131074809936462313", "13402501 40 17822013098805578954", "13533116 47 18343018896083422312", "13540713 5 17985254433917972254", "13673619 4 17603586317959933404", "13685833 64 18261110764418853266", "13782708 43 17749677402099708651", "13914758 101 18343302527497933161", "14123256 10 11458425739062609082", "14251764 18 18060135478804553860", "14341114 176 18187367653331055761", "14617045 38 16805322180328629331", "14790565 3 17399240136903992012", "15348495 7 18115029731104035441", "15475509 35 17240747468673596466", "15475509 84 17988928838506835664", "15527383 91 18412544331806335472", "173720 79 16559033787635827327", "20511986 3 17632566159313895257", "20554085 129 14908178625433043111", "20567600 75 17967809444818755015", "21033648 29 18115007702481122237", "21267235 1 18411137997011671710", "21279426 13 18189609458470955037", "21403212 168 18201998803069807783", "21682296 61 18338800005053019470", "21792961 116 17968929800561277798", "22182313 1 18057324981313689868", "2297311 6 16443062790438496255", "23035841 295 14851603280416270235", "23402539 116 15267340734692077853", "23559900 14 17167867503534633453", "23845131 108 17335630704423830424", "3004659 81 14851608795112320615", "33382 64 16877937205545238530", "345986 75 18129371614874640362", "34797466 226 16298393482751268462", "350125 39 18413386519354314612", "4325135 7 10881398738128423922", "46194498 28 17167860877228251980", "465052 167 18335145301669664122", "5104073 3 18129657642005260690", "5207 217 9439399138125918388", "54039377 194 18266179440832155878", "59755656 215 17603301527310934835", "8863177 126 17894918485128069906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46292, 10, -2 }, { 1652, 10, -2 }, { 193, 10, -2 }, { 119, 10, -2 }, { 963, 10, -2 }, { 41, 10, -2 }, { 4, 10, -2 }, { -425, 10, -2 }, { -6, 10, 0 }, { -332, 10, -2 }, { 3, 10, -2 }, { 156, 10, -2 }, { -17, 10, -2 }, { 18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1025672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.03", "11 0.12", "12 -0.01", "13 0.62", "14 -0.15", "15 -0.15", "16 0.09", "17 0.13", "18 -0.15", "19 0.62", "2 -0.53", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.45", "34 0.15", "35 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 -0.55", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 7 10 11 12 13 rings", "6 10 11 14 15 17 18 rings", "6 20 21 22 23 24 25 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 14 } } }