PC-Compounds ::= { { id { id cid 46882951 }, 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 }, element { cl, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 17, 18, 9, 12, 17, 17, 22, 44, 18, 46, 47, 8, 9, 10, 13, 11, 28, 29, 30, 31, 14, 32, 33, 12, 34, 35, 36, 37, 15, 16, 18, 38, 39, 19, 40, 20, 41, 21, 42, 21, 43, 45, 23, 24, 25, 48, 26, 49, 27, 50, 27, 51 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 13, 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 }, conformers { { x { { 64529, 10, -4 }, { 1879, 10, -3 }, { -52604, 10, -4 }, { -1817, 10, -4 }, { 17479, 10, -4 }, { -60225, 10, -4 }, { -20154, 10, -4 }, { -27324, 10, -4 }, { -11129, 10, -4 }, { -31112, 10, -4 }, { -17714, 10, -4 }, { -853, 10, -3 }, { -12092, 10, -4 }, { -40628, 10, -4 }, { -11613, 10, -4 }, { -5289, 10, -4 }, { 12099, 10, -4 }, { -51562, 10, -4 }, { -4327, 10, -4 }, { 1996, 10, -4 }, { 2477, 10, -4 }, { 28719, 10, -4 }, { 32838, 10, -4 }, { 35673, 10, -4 }, { 4391, 10, -3 }, { 46745, 10, -4 }, { 50864, 10, -4 }, { -3435, 10, -3 }, { -33359, 10, -4 }, { -5908, 10, -4 }, { -17263, 10, -4 }, { -26782, 10, -4 }, { -36835, 10, -4 }, { -1155, 10, -3 }, { -23551, 10, -4 }, { -1298, 10, -4 }, { -14301, 10, -4 }, { -35447, 10, -4 }, { -45768, 10, -4 }, { -17104, 10, -4 }, { -5447, 10, -4 }, { -405, 10, -3 }, { 7312, 10, -4 }, { 12856, 10, -4 }, { 8135, 10, -4 }, { -68044, 10, -4 }, { -59162, 10, -4 }, { 275, 10, -2 }, { 32813, 10, -4 }, { 47004, 10, -4 }, { 52035, 10, -4 } }, y { { -22163, 10, -4 }, { 28731, 10, -4 }, { -14667, 10, -4 }, { 23773, 10, -4 }, { 11881, 10, -4 }, { -21715, 10, -4 }, { 7044, 10, -4 }, { 17601, 10, -4 }, { 15019, 10, -4 }, { -299, 10, -4 }, { 27589, 10, -4 }, { 34067, 10, -4 }, { -37, 10, -2 }, { -7781, 10, -4 }, { -3487, 10, -4 }, { -13619, 10, -4 }, { 21902, 10, -4 }, { -14912, 10, -4 }, { -13193, 10, -4 }, { -23325, 10, -4 }, { -23112, 10, -4 }, { 374, 10, -3 }, { -5909, 10, -4 }, { 5377, 10, -4 }, { -13921, 10, -4 }, { -2635, 10, -4 }, { -12284, 10, -4 }, { 23395, 10, -4 }, { 13031, 10, -4 }, { 8274, 10, -4 }, { 21559, 10, -4 }, { -7237, 10, -4 }, { 6951, 10, -4 }, { 22952, 10, -4 }, { 35385, 10, -4 }, { 40573, 10, -4 }, { 40338, 10, -4 }, { -15404, 10, -4 }, { -1016, 10, -4 }, { 355, 10, -3 }, { -14013, 10, -4 }, { -13111, 10, -4 }, { -31037, 10, -4 }, { 9814, 10, -4 }, { -3068, 10, -3 }, { -2695, 10, -3 }, { -21776, 10, -4 }, { -7291, 10, -4 }, { 12468, 10, -4 }, { -21402, 10, -4 }, { -13, 10, -2 } }, z { { 758, 10, -4 }, { 4757, 10, -4 }, { -20702, 10, -4 }, { -4496, 10, -4 }, { -11088, 10, -4 }, { -186, 10, -4 }, { -1911, 10, -4 }, { 7122, 10, -4 }, { -11838, 10, -4 }, { -9984, 10, -4 }, { 13728, 10, -4 }, { 3432, 10, -4 }, { 5704, 10, -4 }, { -765, 10, -4 }, { 19643, 10, -4 }, { -1358, 10, -4 }, { -3043, 10, -4 }, { -8474, 10, -4 }, { 26521, 10, -4 }, { 5518, 10, -4 }, { 19459, 10, -4 }, { -8253, 10, -4 }, { -17447, 10, -4 }, { 3727, 10, -4 }, { -1466, 10, -3 }, { 6514, 10, -4 }, { -2679, 10, -4 }, { 965, 10, -4 }, { 1503, 10, -3 }, { -1863, 10, -3 }, { -18176, 10, -4 }, { -17301, 10, -4 }, { -15938, 10, -4 }, { 21461, 10, -4 }, { 18765, 10, -4 }, { 8446, 10, -4 }, { -3466, 10, -4 }, { 5149, 10, -4 }, { 6129, 10, -4 }, { 25749, 10, -4 }, { -12208, 10, -4 }, { 37379, 10, -4 }, { 21, 10, -4 }, { -19877, 10, -4 }, { 24811, 10, -4 }, { -398, 10, -3 }, { 9909, 10, -4 }, { -26814, 10, -4 }, { 11391, 10, -4 }, { -21914, 10, -4 }, { 15917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB608700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828527, 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 { 35522, 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 { "10693767 8 18198606925931664487", "10906281 52 17905049501457919849", "11513181 2 17903917760654127986", "11607047 403 16480468399359048875", "1200032 147 15648722706927969973", "12035759 4 18337383851820471093", "12166972 35 17967816054689021390", "12363563 72 18339654381828311508", "12403260 363 18411421683400667702", "12422481 6 17559421118337828915", "13583140 156 15697709290981501184", "14931854 50 17894631410120828630", "15209289 33 18263938635290248840", "15420108 30 17691976964462211705", "16752209 62 17894628119885307056", "17349148 13 18113909233970898630", "17492 54 17240758471615131283", "20775438 99 17834657671635815735", "20832881 197 18409730694699671637", "21781051 124 16878513444444387763", "22393880 68 18115289173310169255", "23536364 44 18335127675545849173", "23559900 14 17968381276722437388", "3633792 109 17748823008259988046", "463206 1 18340767164689293575", "484989 97 17604723303415374347", "563151 248 18056221102036463785", "57527585 103 17389138635183335059", "58260988 393 15913337874742796746", "6138700 20 18186799137026269778", "6669772 16 18045205296373600794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53084, 10, -2 }, { 111, 10, -1 }, { 343, 10, -2 }, { 184, 10, -2 }, { 54, 10, -1 }, { 198, 10, -2 }, { 53, 10, -2 }, { -935, 10, -2 }, { -436, 10, -2 }, { -143, 10, -2 }, { 75, 10, -2 }, { -59, 10, -2 }, { -76, 10, -2 }, { -91, 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 { 1117805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 30, 51, 48, 63, 66, 83, 108, 111, 76, 115, 81, 87, 46, 35, 22, 104, 101, 73, 5, 18, 42, 57, 88, 65, 62, 96, 98, 24, 39, 100, 90, 36, 6, 82, 95, 58, 71, 103, 68, 27, 94, 52, 28, 107, 4, 70, 32, 61, 7, 47, 85, 49, 41, 113, 93, 12, 2, 60, 105, 15, 8, 23, 64, 78, 80, 110, 16, 89, 112, 45, 14, 84, 26, 97, 44, 114, 33, 86, 29, 53, 50, 25, 109, 79, 9, 21, 69, 72, 55, 10, 67, 77, 38, 34, 20, 37, 116, 75, 106, 102, 99, 43, 19, 54, 91, 31, 56, 74, 13, 40, 59, 11, 17, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "12 0.3", "13 -0.14", "14 0.06", "15 -0.15", "16 -0.15", "17 0.69", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.57", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.8", "7 0.14", "9 0.3" } }, { 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 { 82, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 13 15 16 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 4 7 8 9 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }