PC-Compounds ::= { { id { id cid 56932098 }, 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, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 13, 16, 6, 9, 10, 8, 11, 36, 12, 21, 43, 7, 26, 27, 8, 28, 29, 30, 31, 17, 32, 33, 18, 34, 35, 12, 13, 16, 14, 15, 19, 16, 20, 37, 38, 39, 40, 41, 42, 22, 44, 23, 45, 24, 46, 47, 23, 48, 49, 25, 50, 51, 52 }, order { 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, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { 17608, 10, -4 }, { 23268, 10, -4 }, { -44766, 10, -4 }, { -4301, 10, -4 }, { -1224, 10, -4 }, { -41673, 10, -4 }, { -28444, 10, -4 }, { -163, 10, -2 }, { -53997, 10, -4 }, { -50455, 10, -4 }, { 7373, 10, -4 }, { 8801, 10, -4 }, { 1887, 10, -3 }, { 31869, 10, -4 }, { 33344, 10, -4 }, { 21926, 10, -4 }, { -67298, 10, -4 }, { -53112, 10, -4 }, { 42813, 10, -4 }, { 45768, 10, -4 }, { -7915, 10, -4 }, { 55175, 10, -4 }, { 56651, 10, -4 }, { 645, 10, -4 }, { 5374, 10, -4 }, { -40556, 10, -4 }, { -49589, 10, -4 }, { -29245, 10, -4 }, { -26715, 10, -4 }, { -17915, 10, -4 }, { -15282, 10, -4 }, { -55496, 10, -4 }, { -49535, 10, -4 }, { -59425, 10, -4 }, { -43091, 10, -4 }, { -2916, 10, -4 }, { -73522, 10, -4 }, { -73031, 10, -4 }, { -66402, 10, -4 }, { -44471, 10, -4 }, { -55063, 10, -4 }, { -61901, 10, -4 }, { -213, 10, -4 }, { 41919, 10, -4 }, { 47176, 10, -4 }, { -17388, 10, -4 }, { -10472, 10, -4 }, { 63651, 10, -4 }, { 66277, 10, -4 }, { 3008, 10, -4 }, { 11485, 10, -4 }, { 3274, 10, -4 } }, y { { 24005, 10, -4 }, { -20093, 10, -4 }, { 6216, 10, -4 }, { 8438, 10, -4 }, { -15506, 10, -4 }, { 15101, 10, -4 }, { 11398, 10, -4 }, { 11494, 10, -4 }, { 1268, 10, -3 }, { -6366, 10, -4 }, { 4588, 10, -4 }, { -6537, 10, -4 }, { 13841, 10, -4 }, { 10538, 10, -4 }, { -956, 10, -4 }, { -9981, 10, -4 }, { 15756, 10, -4 }, { -15983, 10, -4 }, { 19047, 10, -4 }, { -3988, 10, -4 }, { -22973, 10, -4 }, { 16005, 10, -4 }, { 4501, 10, -4 }, { -34604, 10, -4 }, { -36619, 10, -4 }, { 25438, 10, -4 }, { 15229, 10, -4 }, { 1609, 10, -4 }, { 18561, 10, -4 }, { 441, 10, -3 }, { 21415, 10, -4 }, { 6743, 10, -4 }, { 22043, 10, -4 }, { -5146, 10, -4 }, { -1131, 10, -3 }, { 14158, 10, -4 }, { 21356, 10, -4 }, { 6805, 10, -4 }, { 22088, 10, -4 }, { -16798, 10, -4 }, { -25995, 10, -4 }, { -13197, 10, -4 }, { -20468, 10, -4 }, { 28081, 10, -4 }, { -12903, 10, -4 }, { -26777, 10, -4 }, { -16815, 10, -4 }, { 22611, 10, -4 }, { 2136, 10, -4 }, { -41904, 10, -4 }, { -45306, 10, -4 }, { -29695, 10, -4 } }, z { { -14054, 10, -4 }, { 1548, 10, -3 }, { 4889, 10, -4 }, { -11046, 10, -4 }, { 4972, 10, -4 }, { -6248, 10, -4 }, { -13024, 10, -4 }, { -3747, 10, -4 }, { 14235, 10, -4 }, { 23, 10, -4 }, { -5021, 10, -4 }, { 2429, 10, -4 }, { -7296, 10, -4 }, { -1236, 10, -4 }, { 6466, 10, -4 }, { 866, 10, -3 }, { 757, 10, -3 }, { 1148, 10, -3 }, { -3257, 10, -4 }, { 12183, 10, -4 }, { -5327, 10, -4 }, { 2447, 10, -4 }, { 10157, 10, -4 }, { -9191, 10, -4 }, { -21543, 10, -4 }, { -2704, 10, -4 }, { -13848, 10, -4 }, { -17905, 10, -4 }, { -21172, 10, -4 }, { 4437, 10, -4 }, { 817, 10, -4 }, { 23314, 10, -4 }, { 17837, 10, -4 }, { -6151, 10, -4 }, { -6426, 10, -4 }, { -19349, 10, -4 }, { 14657, 10, -4 }, { 5001, 10, -4 }, { -13, 10, -2 }, { 18166, 10, -4 }, { 7474, 10, -4 }, { 17369, 10, -4 }, { 13801, 10, -4 }, { -9231, 10, -4 }, { 18237, 10, -4 }, { -134, 10, -3 }, { -14008, 10, -4 }, { 873, 10, -4 }, { 14595, 10, -4 }, { -1486, 10, -4 }, { -23736, 10, -4 }, { -29619, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364B7020000000A" }, { 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 { 663121, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11115154 58 16977272862741261567", "11488393 25 18126860299852023942", "11578080 2 17699558457959823216", "12422481 6 18334856099857039803", "12516196 113 10665229258723171189", "12596602 18 18272090521646039601", "12633257 1 17967537865794698099", "12788726 201 17769928305706809423", "13140716 1 18116149059838138908", "13583140 156 17168969145798569167", "13782708 43 14274280451326344304", "14294032 229 17845658174730927639", "14341114 176 18188492376475057049", "14341114 328 18342462526020418041", "14790565 3 18336547221871015468", "14955137 171 18335704914570646644", "17349148 13 13551481323947035369", "17913733 40 18272934895199606771", "18222031 100 11818998469646838684", "20261772 1 18261105301020018516", "20739085 24 18264215699071815524", "21033648 29 18130774703011567088", "21197605 99 18115878562618398331", "21267235 1 17968656022181688384", "22224240 67 18342453751565327129", "25147074 1 17970621012553353780", "3004659 81 11383838164506018640", "474229 33 18409727387358225191", "5104073 3 18188758583064434328", "5283173 99 11383844757022368387", "59554788 248 18193253240068663022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48781, 10, -2 }, { 1373, 10, -2 }, { 328, 10, -2 }, { 148, 10, -2 }, { 1196, 10, -2 }, { 356, 10, -2 }, { -14, 10, -2 }, { -842, 10, -2 }, { 642, 10, -2 }, { 7, 10, -2 }, { -16, 10, -1 }, { 9, 10, -2 }, { 5, 10, -1 }, { -48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 101088, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 10, 49, 55, 66, 54, 57, 26, 72, 48, 12, 63, 15, 50, 23, 33, 60, 13, 38, 59, 7, 30, 40, 3, 9, 47, 70, 41, 8, 20, 14, 39, 18, 52, 5, 65, 29, 58, 61, 4, 2, 28, 67, 51, 35, 37, 68, 62, 16, 56, 36, 17, 6, 44, 71, 19, 32, 69, 43, 25, 53, 11, 64, 42, 46, 31, 22, 24, 1, 21, 45, 34, 27 } } } } }, 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 { "31", "1 -0.57", "10 0.27", "11 0.11", "12 0.11", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.51", "22 -0.15", "23 -0.15", "24 -0.29", "25 -0.3", "3 -0.81", "36 0.4", "4 -0.87", "43 0.4", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "6 0.27", "8 0.37", "9 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 { 1, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 11 12 13 14 15 16 rings", "6 14 15 19 20 22 23 rings" } } }, count { heavy-atom 25, 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 21 } } }