PC-Compounds ::= { { id { id cid 4543 }, 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, 39, 40, 41 }, element { n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 17, 20, 38, 3, 4, 21, 22, 5, 23, 24, 7, 10, 8, 11, 7, 8, 9, 12, 13, 14, 25, 15, 26, 16, 27, 18, 28, 19, 29, 17, 30, 31, 18, 34, 19, 35, 32, 33, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, 39, 40, 41 }, conformers { { x { { 45685, 10, -4 }, { -21954, 10, -4 }, { -7459, 10, -4 }, { -24761, 10, -4 }, { 41, 10, -4 }, { -1303, 10, -4 }, { -15473, 10, -4 }, { 2967, 10, -4 }, { 8501, 10, -4 }, { -38109, 10, -4 }, { 4101, 10, -4 }, { -19936, 10, -4 }, { 9832, 10, -4 }, { 2304, 10, -3 }, { -4225, 10, -3 }, { 1096, 10, -3 }, { 31558, 10, -4 }, { -33147, 10, -4 }, { 13812, 10, -4 }, { 53894, 10, -4 }, { -27038, 10, -4 }, { -2679, 10, -3 }, { -7488, 10, -4 }, { -2191, 10, -4 }, { 6022, 10, -4 }, { -45466, 10, -4 }, { 1919, 10, -4 }, { -13136, 10, -4 }, { 11998, 10, -4 }, { 25913, 10, -4 }, { 25526, 10, -4 }, { 29875, 10, -4 }, { 28498, 10, -4 }, { -52571, 10, -4 }, { 14048, 10, -4 }, { -36298, 10, -4 }, { 19099, 10, -4 }, { 4854, 10, -3 }, { 52862, 10, -4 }, { 6442, 10, -3 }, { 51327, 10, -4 } }, y { { -16438, 10, -4 }, { 995, 10, -3 }, { 13405, 10, -4 }, { -1934, 10, -4 }, { 18689, 10, -4 }, { -394, 10, -3 }, { -8273, 10, -4 }, { 10201, 10, -4 }, { -13179, 10, -4 }, { -657, 10, -3 }, { 32101, 10, -4 }, { -18896, 10, -4 }, { 15253, 10, -4 }, { -9888, 10, -4 }, { -17185, 10, -4 }, { 37023, 10, -4 }, { -19904, 10, -4 }, { -23345, 10, -4 }, { 28613, 10, -4 }, { -25684, 10, -4 }, { 8074, 10, -4 }, { 1873, 10, -3 }, { 21008, 10, -4 }, { 475, 10, -3 }, { -23753, 10, -4 }, { -1782, 10, -4 }, { 38824, 10, -4 }, { -23813, 10, -4 }, { 8925, 10, -4 }, { -10267, 10, -4 }, { 37, 10, -4 }, { -30032, 10, -4 }, { -19819, 10, -4 }, { -2054, 10, -3 }, { 47432, 10, -4 }, { -3155, 10, -3 }, { 32468, 10, -4 }, { -16695, 10, -4 }, { -3596, 10, -3 }, { -22835, 10, -4 }, { -25369, 10, -4 } }, z { { -2304, 10, -4 }, { -15282, 10, -4 }, { -18721, 10, -4 }, { -6255, 10, -4 }, { -6762, 10, -4 }, { 3535, 10, -4 }, { 2294, 10, -4 }, { 4042, 10, -4 }, { 3245, 10, -4 }, { -6357, 10, -4 }, { -6275, 10, -4 }, { 10467, 10, -4 }, { 15191, 10, -4 }, { 4409, 10, -4 }, { 1662, 10, -4 }, { 4828, 10, -4 }, { -3379, 10, -4 }, { 10105, 10, -4 }, { 15552, 10, -4 }, { -9994, 10, -4 }, { -24842, 10, -4 }, { -10784, 10, -4 }, { -26637, 10, -4 }, { -22932, 10, -4 }, { 2549, 10, -4 }, { -12797, 10, -4 }, { -14534, 10, -4 }, { 17404, 10, -4 }, { 23766, 10, -4 }, { 14992, 10, -4 }, { 518, 10, -4 }, { 501, 10, -4 }, { -13919, 10, -4 }, { 1358, 10, -4 }, { 5119, 10, -4 }, { 16483, 10, -4 }, { 24221, 10, -4 }, { 7481, 10, -4 }, { -6358, 10, -4 }, { -9074, 10, -4 }, { -20633, 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 "000011BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 636734, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25386, 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 { "1100329 8 18267591195490295665", "11680986 33 18189330354827868315", "12788726 201 17978783506966382810", "12839892 36 17330265585679568715", "13027679 85 18338233761033553973", "13533116 47 18197220463475821195", "14790565 3 17688869731100029652", "16945 1 16956154452569152905", "17980427 23 17131564846927340929", "17980427 26 17485360406665694872", "1813 80 17917446310339869502", "20028762 73 16395229979633636175", "20600515 1 18264794106428029486", "21339142 36 18339360747588195470", "22182313 1 18263340620759423949", "22907989 373 18122919637814678694", "23175994 123 18341896268519958055", "23419403 2 18340753918999089652", "23557571 272 18196940968135980470", "23558518 356 17114935600745561115", "23559900 14 18189048854049809423", "23566358 27 18125154098471103287", "238078 22 18263929851986962158", "2748010 2 17969203707399314023", "283562 15 18264778653774183706", "3729539 64 18049465900459991236", "458136 41 17834968842084164225", "4663303 62 18267015240438412771", "57262259 84 18268155249471279750", "59554788 248 17469009595029196661", "6442390 28 16972244842883624411", "7364860 26 18194401319239161289", "81228 2 17982453698307392376", "84936 31 18058161924199632406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40661, 10, -2 }, { 701, 10, -2 }, { 417, 10, -2 }, { 144, 10, -2 }, { 377, 10, -2 }, { 278, 10, -2 }, { -12, 10, -2 }, { -943, 10, -2 }, { -148, 10, -2 }, { 344, 10, -2 }, { 44, 10, -2 }, { -11, 10, -2 }, { 62, 10, -2 }, { 223, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 873036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2228, 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 "2012.02.08" }, value ivec { 1, 11, 18, 15, 19, 20, 12, 17, 13, 5, 3, 8, 4, 16, 2, 14, 10, 6, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 0.27", "18 -0.15", "19 -0.15", "2 0.14", "20 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.36", "4 -0.14", "5 -0.14", "6 -0.06", "7 0.03", "8 0.03", "9 -0.29" } }, { 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 { 34, 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 { "5", "1 1 cation", "1 1 donor", "6 4 7 10 12 15 18 rings", "6 5 8 11 13 16 19 rings", "7 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 20, 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 1 } } }