PC-Compounds ::= { { id { id cid 56588207 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 13, 14, 8, 10, 33, 10, 39, 40, 6, 7, 8, 9, 12, 10, 13, 14, 11, 15, 16, 18, 17, 34, 19, 20, 21, 35, 17, 36, 37, 22, 38, 23, 24, 25, 26, 22, 41, 42, 27, 43, 28, 44, 29, 45, 30, 46, 31, 47, 31, 48, 32, 49, 32, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 24144, 10, -4 }, { -20216, 10, -4 }, { -575, 10, -3 }, { 11165, 10, -4 }, { 1642, 10, -4 }, { 1952, 10, -4 }, { 11133, 10, -4 }, { -8692, 10, -4 }, { -3432, 10, -4 }, { 6308, 10, -4 }, { -2767, 10, -4 }, { 7907, 10, -4 }, { 23586, 10, -4 }, { -20666, 10, -4 }, { -9462, 10, -4 }, { 3262, 10, -4 }, { 8561, 10, -4 }, { -8151, 10, -4 }, { 36583, 10, -4 }, { -34467, 10, -4 }, { -14759, 10, -4 }, { -14105, 10, -4 }, { 48319, 10, -4 }, { 36896, 10, -4 }, { -457, 10, -2 }, { -36009, 10, -4 }, { 60371, 10, -4 }, { 48946, 10, -4 }, { -58478, 10, -4 }, { -48784, 10, -4 }, { 60684, 10, -4 }, { -60019, 10, -4 }, { -11524, 10, -4 }, { 12088, 10, -4 }, { -10222, 10, -4 }, { 3884, 10, -4 }, { 13195, 10, -4 }, { -7752, 10, -4 }, { 20061, 10, -4 }, { 621, 10, -3 }, { -19397, 10, -4 }, { -18232, 10, -4 }, { 48366, 10, -4 }, { 27969, 10, -4 }, { -44797, 10, -4 }, { -27581, 10, -4 }, { 69511, 10, -4 }, { 49194, 10, -4 }, { -67227, 10, -4 }, { -49991, 10, -4 }, { 70067, 10, -4 }, { -69966, 10, -4 } }, y { { -1605, 10, -4 }, { -6739, 10, -4 }, { -24914, 10, -4 }, { -35094, 10, -4 }, { -4143, 10, -4 }, { 9617, 10, -4 }, { -11368, 10, -4 }, { -12762, 10, -4 }, { 20057, 10, -4 }, { -24181, 10, -4 }, { 33319, 10, -4 }, { 12214, 10, -4 }, { -6653, 10, -4 }, { -1035, 10, -3 }, { 17626, 10, -4 }, { 35749, 10, -4 }, { 25256, 10, -4 }, { 43759, 10, -4 }, { -7429, 10, -4 }, { -11928, 10, -4 }, { 28119, 10, -4 }, { 41161, 10, -4 }, { -2659, 10, -4 }, { -12905, 10, -4 }, { -94, 10, -2 }, { -15902, 10, -4 }, { -3366, 10, -4 }, { -13613, 10, -4 }, { -10848, 10, -4 }, { -17349, 10, -4 }, { -8844, 10, -4 }, { -14823, 10, -4 }, { -33191, 10, -4 }, { 4188, 10, -4 }, { 7633, 10, -4 }, { 45864, 10, -4 }, { 27273, 10, -4 }, { 54031, 10, -4 }, { -34968, 10, -4 }, { -43956, 10, -4 }, { 26107, 10, -4 }, { 49326, 10, -4 }, { 166, 10, -3 }, { -16721, 10, -4 }, { -6286, 10, -4 }, { -17766, 10, -4 }, { 348, 10, -4 }, { -17877, 10, -4 }, { -8877, 10, -4 }, { -20394, 10, -4 }, { -9395, 10, -4 }, { -15938, 10, -4 } }, z { { -23135, 10, -4 }, { 23693, 10, -4 }, { -1363, 10, -4 }, { -14106, 10, -4 }, { 1315, 10, -4 }, { 5642, 10, -4 }, { -6331, 10, -4 }, { 4253, 10, -4 }, { -2055, 10, -4 }, { -7834, 10, -4 }, { 2841, 10, -4 }, { 17989, 10, -4 }, { -11726, 10, -4 }, { 11718, 10, -4 }, { -14504, 10, -4 }, { 15289, 10, -4 }, { 22803, 10, -4 }, { -4856, 10, -4 }, { -4203, 10, -4 }, { 5887, 10, -4 }, { -22017, 10, -4 }, { -17203, 10, -4 }, { -10038, 10, -4 }, { 8621, 10, -4 }, { 1376, 10, -3 }, { -7394, 10, -4 }, { -305, 10, -3 }, { 15609, 10, -4 }, { 8352, 10, -4 }, { -12802, 10, -4 }, { 9774, 10, -4 }, { -4928, 10, -4 }, { -796, 10, -4 }, { 24023, 10, -4 }, { -18714, 10, -4 }, { 19249, 10, -4 }, { 32417, 10, -4 }, { -129, 10, -3 }, { -18997, 10, -4 }, { -14248, 10, -4 }, { -31631, 10, -4 }, { -23058, 10, -4 }, { -20008, 10, -4 }, { 13482, 10, -4 }, { 2413, 10, -3 }, { -13961, 10, -4 }, { -7591, 10, -4 }, { 25595, 10, -4 }, { 14478, 10, -4 }, { -23158, 10, -4 }, { 15216, 10, -4 }, { -9144, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F77AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1070059, 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 { 55929, 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 { "102385 1 17835524821185007174", "10930396 42 18192687125473288344", "11421498 54 18040991813165973162", "11578080 2 17914342268465241323", "11582403 64 15867724458718239100", "12035758 1 18200017560199016530", "12156800 1 17606647328251553313", "12160290 23 17903668209588300273", "12788726 201 18113612357473586482", "13134695 92 18189339129266478821", "133893 2 17907602554561125273", "13911987 19 18116737255050235534", "14028597 1 17386288680069969633", "14118638 360 18188215313331897870", "14347332 77 18127140684539797662", "15131766 46 15337971231857764266", "15439362 3 18050564350882580793", "15484559 13 15030615185268518614", "15775530 1 17767413378932506822", "17899979 19 17971485232903915940", "17980427 26 16053476305180735513", "1813 80 18343590658813907943", "20600515 1 18127152933348168974", "20642791 105 18190730952194980272", "21304303 282 17387124265778304261", "21641784 216 18188227419821092420", "22121540 332 16485566486610571321", "23419403 2 18058711594120053688", "23559900 14 17970629821536767115", "24771293 8 17703506692303021074", "249057 3 18341611560493527591", "283562 15 18338242557232058210", "3380486 145 18198076802201685761", "3380486 77 18042424532936330542", "3493558 16 17749107742710772694", "4066623 53 18187353364249533357", "4409770 3 18264755589213669902", "469060 322 18338531737163930696", "5171179 24 18270665571909596849", "6086070 43 18114169892259529539", "7495541 125 17970081134890323363", "77296 10 17386841708543454390", "9981440 41 17839719497289957154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63684, 10, -2 }, { 108, 10, -1 }, { 464, 10, -2 }, { 207, 10, -2 }, { 221, 10, -2 }, { 607, 10, -2 }, { 17, 10, -2 }, { -1001, 10, -2 }, { 98, 10, -2 }, { -215, 10, -2 }, { -115, 10, -2 }, { -2, 10, -2 }, { 89, 10, -2 }, { 84, 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 { 1441133, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3331, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 9, 28, 17, 27, 18, 25, 16, 3, 19, 24, 7, 13, 8, 14, 23, 12, 22, 21, 11, 2, 15, 10, 4, 26, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "10 -0.07", "12 -0.15", "13 0.57", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.03", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.27", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.88", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.05", "50 0.15", "51 0.15", "52 0.15", "6 0.05", "7 -0.09", "8 -0.24" } }, { 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 { 5, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 7 8 10 rings", "6 19 23 24 27 28 31 rings", "6 20 25 26 29 30 32 rings", "6 6 9 11 12 16 17 rings", "6 9 11 15 18 21 22 rings" } } }, count { heavy-atom 32, 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 12 } } }