PC-Compounds ::= { { id { id cid 67534 }, 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 }, element { n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21 }, aid2 { 3, 5, 6, 7, 18, 19, 4, 22, 23, 7, 24, 25, 8, 10, 9, 11, 26, 27, 12, 14, 13, 15, 16, 28, 17, 29, 13, 30, 31, 20, 32, 21, 33, 20, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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, 42, 43 }, conformers { { x { { 3126, 10, -4 }, { -28986, 10, -4 }, { -2597, 10, -4 }, { -16325, 10, -4 }, { 16509, 10, -4 }, { -4139, 10, -4 }, { -15828, 10, -4 }, { 21249, 10, -4 }, { -4329, 10, -4 }, { 25779, 10, -4 }, { -11368, 10, -4 }, { 12716, 10, -4 }, { 1778, 10, -4 }, { 3472, 10, -3 }, { -11644, 10, -4 }, { 39111, 10, -4 }, { -18478, 10, -4 }, { -3823, 10, -3 }, { -28049, 10, -4 }, { 43595, 10, -4 }, { -18609, 10, -4 }, { -2996, 10, -4 }, { 3439, 10, -4 }, { -23256, 10, -4 }, { -20239, 10, -4 }, { -11543, 10, -4 }, { -9068, 10, -4 }, { 22862, 10, -4 }, { -11419, 10, -4 }, { 159, 10, -2 }, { -3131, 10, -4 }, { 38442, 10, -4 }, { -12009, 10, -4 }, { 45946, 10, -4 }, { -23843, 10, -4 }, { -34138, 10, -4 }, { -4762, 10, -3 }, { -41157, 10, -4 }, { -2432, 10, -3 }, { -37845, 10, -4 }, { -21376, 10, -4 }, { 53936, 10, -4 }, { -24137, 10, -4 } }, y { { -65, 10, -4 }, { 26967, 10, -4 }, { 831, 10, -3 }, { 13563, 10, -4 }, { 2754, 10, -4 }, { -11747, 10, -4 }, { 21925, 10, -4 }, { 968, 10, -4 }, { -16995, 10, -4 }, { 7302, 10, -4 }, { -18784, 10, -4 }, { -2689, 10, -4 }, { -10372, 10, -4 }, { 3825, 10, -4 }, { -28739, 10, -4 }, { 9989, 10, -4 }, { -30457, 10, -4 }, { 15893, 10, -4 }, { 35567, 10, -4 }, { 8237, 10, -4 }, { -35452, 10, -4 }, { 3147, 10, -4 }, { 1731, 10, -3 }, { 5174, 10, -4 }, { 19789, 10, -4 }, { 16117, 10, -4 }, { 30395, 10, -4 }, { 8451, 10, -4 }, { -15526, 10, -4 }, { 1175, 10, -4 }, { -12189, 10, -4 }, { 2653, 10, -4 }, { -32778, 10, -4 }, { 13366, 10, -4 }, { -35616, 10, -4 }, { 8519, 10, -4 }, { 19652, 10, -4 }, { 10845, 10, -4 }, { 30154, 10, -4 }, { 39812, 10, -4 }, { 44042, 10, -4 }, { 10327, 10, -4 }, { -44501, 10, -4 } }, z { { 8141, 10, -4 }, { -2014, 10, -4 }, { 18766, 10, -4 }, { 14531, 10, -4 }, { 4397, 10, -4 }, { 4704, 10, -4 }, { 1725, 10, -4 }, { -876, 10, -3 }, { -8377, 10, -4 }, { 14083, 10, -4 }, { 14637, 10, -4 }, { -20119, 10, -4 }, { -19957, 10, -4 }, { -11825, 10, -4 }, { -11133, 10, -4 }, { 10933, 10, -4 }, { 11792, 10, -4 }, { -452, 10, -3 }, { -13825, 10, -4 }, { -2053, 10, -4 }, { -1126, 10, -4 }, { 2842, 10, -3 }, { 20542, 10, -4 }, { 13595, 10, -4 }, { 22688, 10, -4 }, { -6529, 10, -4 }, { 3474, 10, -4 }, { 24506, 10, -4 }, { 25003, 10, -4 }, { -29792, 10, -4 }, { -29507, 10, -4 }, { -21991, 10, -4 }, { -21239, 10, -4 }, { 18665, 10, -4 }, { 19699, 10, -4 }, { -11524, 10, -4 }, { -8767, 10, -4 }, { 4733, 10, -4 }, { -22597, 10, -4 }, { -16291, 10, -4 }, { -11902, 10, -4 }, { -461, 10, -3 }, { -3448, 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 "000107CE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 883262, 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 { 25387, 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 { "10165383 225 17115293105280578033", "11833330 49 18191021412000583633", "12035758 1 18128827515575074011", "121448 382 18271236136802577857", "12788726 201 17970356016516786115", "13149001 5 18058995285231454056", "13583140 156 18200864176279757928", "13681431 1 17402333071142664787", "14251764 3 18339086986293860961", "14840074 17 16612768325472455192", "15163728 17 18046923579661406492", "15852999 172 18270971124350934828", "16945 1 18339359772430087810", "17357779 13 17773023387989019999", "1813 80 17764321925628109002", "18769570 83 18265898132810205779", "20197701 30 18121764059055825914", "20567600 347 18265892450393938545", "20600515 1 17764048129973834778", "21285901 2 18129951194878381271", "21304253 335 16769901512494162683", "21304303 282 17975935930679901869", "21524375 3 18265330612256895793", "22182313 1 17417539128715120320", "22907989 373 18128274443677395228", "23227448 37 18336543944927506792", "23419403 2 17486249709803535535", "238 59 17912934885092187717", "2748010 2 17274280421336491180", "404807 78 17896016868397863071", "4409770 3 18271807964142176750", "81228 2 18196115423428323171", "90316 7 18124609822750388370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42221, 10, -2 }, { 578, 10, -2 }, { 399, 10, -2 }, { 196, 10, -2 }, { 493, 10, -2 }, { 28, 10, -2 }, { 17, 10, -2 }, { -36, 10, -1 }, { 26, 10, -2 }, { -633, 10, -2 }, { 7, 10, -1 }, { 21, 10, -2 }, { 7, 10, -2 }, { 119, 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 { 902005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2325, 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 { 2, 9, 3, 12, 11, 5, 4, 6, 8, 13, 10, 7, 1 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 0.27", "2 -0.81", "20 -0.15", "21 -0.15", "28 0.15", "29 0.15", "3 0.37", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "42 0.15", "43 0.15", "5 0.1", "6 0.1", "7 0.27", "8 0.03", "9 0.03" } }, { 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 { 42, 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 2 cation", "6 5 8 10 14 16 20 rings", "6 6 9 11 15 17 21 rings", "7 1 5 6 8 9 12 13 rings" } } }, count { heavy-atom 21, 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 } } }