PC-Compounds ::= { { id { id cid 53481937 }, 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, 53, 54, 55, 56 }, element { s, f, o, o, n, 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, h, h, h, h, h, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 20, 26, 15, 23, 8, 11, 13, 12, 15, 42, 18, 23, 51, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 43, 44, 45, 16, 19, 22, 21, 23, 46, 19, 20, 47, 24, 25, 48, 49, 24, 50, 52, 26, 27, 28, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 17, above 1, top 21, bottom 23, below 46, parity any, type tetrahedral } }, 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, 53, 54, 55, 56 }, conformers { { x { { -29423, 10, -4 }, { -67384, 10, -4 }, { 36068, 10, -4 }, { -32815, 10, -4 }, { 66226, 10, -4 }, { 31381, 10, -4 }, { -1417, 10, -3 }, { 52881, 10, -4 }, { 4644, 10, -3 }, { 58076, 10, -4 }, { 7058, 10, -3 }, { 44787, 10, -4 }, { 75708, 10, -4 }, { 89421, 10, -4 }, { 2784, 10, -3 }, { 13978, 10, -4 }, { -36499, 10, -4 }, { -7041, 10, -4 }, { 6381, 10, -4 }, { -12783, 10, -4 }, { -39534, 10, -4 }, { 8255, 10, -4 }, { -277, 10, -2 }, { -5052, 10, -4 }, { -49787, 10, -4 }, { -6336, 10, -3 }, { -45696, 10, -4 }, { -72843, 10, -4 }, { -5518, 10, -3 }, { -68753, 10, -4 }, { 53658, 10, -4 }, { 40576, 10, -4 }, { 39761, 10, -4 }, { 57481, 10, -4 }, { 57949, 10, -4 }, { 73729, 10, -4 }, { 78707, 10, -4 }, { 43849, 10, -4 }, { 49571, 10, -4 }, { 72248, 10, -4 }, { 76548, 10, -4 }, { 24283, 10, -4 }, { 94371, 10, -4 }, { 88903, 10, -4 }, { 95881, 10, -4 }, { -45799, 10, -4 }, { 10715, 10, -4 }, { -3049, 10, -3 }, { -43377, 10, -4 }, { 13989, 10, -4 }, { -875, 10, -3 }, { -9262, 10, -4 }, { -35155, 10, -4 }, { -8341, 10, -3 }, { -51995, 10, -4 }, { -76137, 10, -4 } }, y { { 25169, 10, -4 }, { 9839, 10, -4 }, { 24056, 10, -4 }, { -11142, 10, -4 }, { -11731, 10, -4 }, { 1579, 10, -4 }, { -1605, 10, -4 }, { -6544, 10, -4 }, { -18306, 10, -4 }, { -26332, 10, -4 }, { -18886, 10, -4 }, { -2422, 10, -4 }, { -1308, 10, -4 }, { -7061, 10, -4 }, { 14727, 10, -4 }, { 17112, 10, -4 }, { 8562, 10, -4 }, { 9027, 10, -4 }, { 6853, 10, -4 }, { 21616, 10, -4 }, { 489, 10, -3 }, { 29621, 10, -4 }, { -1939, 10, -4 }, { 31899, 10, -4 }, { -6086, 10, -4 }, { -2944, 10, -4 }, { -1942, 10, -3 }, { -13137, 10, -4 }, { -29613, 10, -4 }, { -26472, 10, -4 }, { 1903, 10, -4 }, { -24713, 10, -4 }, { -14827, 10, -4 }, { -27139, 10, -4 }, { -36486, 10, -4 }, { -11993, 10, -4 }, { -25951, 10, -4 }, { -10714, 10, -4 }, { 5914, 10, -4 }, { 3701, 10, -4 }, { 6387, 10, -4 }, { -5658, 10, -4 }, { -10749, 10, -4 }, { -15232, 10, -4 }, { 706, 10, -4 }, { 8999, 10, -4 }, { -2895, 10, -4 }, { 1772, 10, -4 }, { 13562, 10, -4 }, { 37755, 10, -4 }, { -9714, 10, -4 }, { 418, 10, -2 }, { -2202, 10, -3 }, { -10689, 10, -4 }, { -39995, 10, -4 }, { -34407, 10, -4 } }, z { { 10283, 10, -4 }, { -687, 10, -3 }, { -5488, 10, -4 }, { 21975, 10, -4 }, { -3441, 10, -4 }, { -8734, 10, -4 }, { 12999, 10, -4 }, { -133, 10, -4 }, { 7236, 10, -4 }, { 12954, 10, -4 }, { 8579, 10, -4 }, { -12364, 10, -4 }, { -7184, 10, -4 }, { -10062, 10, -4 }, { -549, 10, -3 }, { -1808, 10, -4 }, { 9062, 10, -4 }, { 7161, 10, -4 }, { 38, 10, -2 }, { 513, 10, -3 }, { -543, 10, -3 }, { -3944, 10, -4 }, { 15523, 10, -4 }, { -418, 10, -4 }, { -636, 10, -3 }, { -7038, 10, -4 }, { -6545, 10, -4 }, { -7901, 10, -4 }, { -7407, 10, -4 }, { -8085, 10, -4 }, { 6866, 10, -4 }, { 538, 10, -4 }, { 15194, 10, -4 }, { 23855, 10, -4 }, { 8821, 10, -4 }, { 16521, 10, -4 }, { 6618, 10, -4 }, { -19471, 10, -4 }, { -17609, 10, -4 }, { -16294, 10, -4 }, { 593, 10, -4 }, { -91, 10, -2 }, { -1023, 10, -4 }, { -1734, 10, -3 }, { -14299, 10, -4 }, { 14866, 10, -4 }, { 5904, 10, -4 }, { -10823, 10, -4 }, { -10973, 10, -4 }, { -8314, 10, -4 }, { 15872, 10, -4 }, { -202, 10, -3 }, { -6079, 10, -4 }, { -8429, 10, -4 }, { -7562, 10, -4 }, { -8759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "033011D100000003" }, { 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 { 701706, 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 { 45689, 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 11743844655455362645", "10693767 8 18335974354796039803", "10904742 90 8718830885769695646", "10939801 23 18201432649518800046", "11135609 99 18202282550163041126", "12144603 126 18337118881939238556", "12166972 35 18186801413258548125", "12522641 126 18264213681324033724", "12760667 363 18334582308608470456", "14068700 675 18342457045220155097", "14347332 77 18410572877561916533", "1454969 45 18410299103978324686", "15183329 4 16226042284395492634", "15188451 53 17988922262541807976", "15320294 125 17703506692551123391", "15510800 12 17917723395590985262", "15728490 51 18343579668984368006", "16991971 28 18272662251224309308", "17857418 61 18334581200992042272", "18393751 57 11743841378670129381", "19301676 85 18114463370779056298", "19315092 285 17988644129361241520", "20028762 73 18343584027954810654", "20105231 36 18114466765042357579", "20691028 202 9367049065695737654", "21223535 225 15357971197003820437", "21585483 132 18197478813937712631", "21756936 100 11314311667841806753", "23389318 12 18336272319090872236", "23559900 14 18040722502016906536", "23569943 247 18334290934365457699", "23622692 118 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"2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1246701, 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 { 3302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 93, 70, 64, 119, 82, 28, 104, 42, 48, 86, 74, 79, 76, 84, 16, 35, 75, 114, 117, 23, 126, 130, 81, 92, 83, 98, 120, 40, 116, 2, 99, 30, 128, 89, 53, 59, 129, 20, 33, 67, 68, 91, 72, 55, 9, 112, 10, 63, 11, 101, 85, 123, 34, 57, 109, 15, 132, 78, 66, 47, 12, 127, 60, 61, 31, 51, 26, 124, 54, 107, 13, 100, 36, 38, 62, 122, 108, 17, 115, 43, 118, 6, 90, 49, 125, 106, 71, 46, 96, 94, 4, 102, 105, 77, 95, 1, 24, 14, 131, 97, 56, 19, 58, 22, 8, 111, 87, 88, 121, 25, 41, 32, 80, 18, 69, 5, 113, 45, 21, 50, 52, 65, 37, 27, 73, 7, 29, 110, 103, 44, 39 } } } } }, 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 { "36", "1 -0.33", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 0.29", "18 0.12", "19 -0.15", "2 -0.19", "20 0.1", "21 0.14", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.14", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "42 0.37", "47 0.15", "5 -0.81", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.55", "8 0.27" } }, { 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 { 86, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 5 8 9 10 11 rings", "6 1 7 17 18 20 23 rings", "6 16 18 19 20 22 24 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }