PC-Compounds ::= { { id { id cid 60592208 }, 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, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 19, 22, 20, 23, 5, 6, 11, 7, 9, 24, 8, 25, 26, 12, 27, 28, 10, 29, 30, 31, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 15, 42, 16, 43, 17, 18, 19, 44, 21, 45, 20, 21, 46, 47, 48, 49, 50, 51, 52 }, order { 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, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 24, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 42, right 15, rtop 43, rbottom 16, parity opposite, type planar } }, 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 { { 23111, 10, -4 }, { -37149, 10, -4 }, { -57136, 10, -4 }, { 31249, 10, -4 }, { 45502, 10, -4 }, { 27729, 10, -4 }, { 48369, 10, -4 }, { 27386, 10, -4 }, { 5039, 10, -3 }, { 23961, 10, -4 }, { 21123, 10, -4 }, { 43648, 10, -4 }, { 24283, 10, -4 }, { 7205, 10, -4 }, { -3027, 10, -4 }, { -1719, 10, -3 }, { -20567, 10, -4 }, { -2722, 10, -3 }, { -33974, 10, -4 }, { -44006, 10, -4 }, { -40628, 10, -4 }, { -26301, 10, -4 }, { -66759, 10, -4 }, { 511, 10, -2 }, { 18236, 10, -4 }, { 35078, 10, -4 }, { 59182, 10, -4 }, { 43733, 10, -4 }, { 37231, 10, -4 }, { 20308, 10, -4 }, { 61261, 10, -4 }, { 48012, 10, -4 }, { 4594, 10, -3 }, { 3109, 10, -3 }, { 13994, 10, -4 }, { 32753, 10, -4 }, { 46677, 10, -4 }, { 48042, 10, -4 }, { 17044, 10, -4 }, { 2179, 10, -3 }, { 34223, 10, -4 }, { 5538, 10, -4 }, { -1141, 10, -4 }, { -12604, 10, -4 }, { -24759, 10, -4 }, { -47874, 10, -4 }, { -30659, 10, -4 }, { -20071, 10, -4 }, { -20481, 10, -4 }, { -76655, 10, -4 }, { -6626, 10, -3 }, { -65967, 10, -4 } }, y { { 22479, 10, -4 }, { -19147, 10, -4 }, { -489, 10, -4 }, { 3023, 10, -4 }, { 6263, 10, -4 }, { -9899, 10, -4 }, { 18737, 10, -4 }, { -21008, 10, -4 }, { 8183, 10, -4 }, { -34648, 10, -4 }, { 11402, 10, -4 }, { 17282, 10, -4 }, { -45617, 10, -4 }, { 6093, 10, -4 }, { 14621, 10, -4 }, { 10634, 10, -4 }, { -2505, 10, -4 }, { 19994, 10, -4 }, { -6285, 10, -4 }, { 3075, 10, -4 }, { 16215, 10, -4 }, { -28086, 10, -4 }, { 9683, 10, -4 }, { -2166, 10, -4 }, { -9379, 10, -4 }, { -12386, 10, -4 }, { 20598, 10, -4 }, { 27661, 10, -4 }, { -21647, 10, -4 }, { -18674, 10, -4 }, { 9529, 10, -4 }, { -557, 10, -4 }, { 16943, 10, -4 }, { -37094, 10, -4 }, { -34279, 10, -4 }, { 16499, 10, -4 }, { 2604, 10, -3 }, { 8423, 10, -4 }, { -43618, 10, -4 }, { -55271, 10, -4 }, { -4644, 10, -3 }, { -4469, 10, -4 }, { 25295, 10, -4 }, { -9493, 10, -4 }, { 30273, 10, -4 }, { 24011, 10, -4 }, { -37868, 10, -4 }, { -29422, 10, -4 }, { -25094, 10, -4 }, { 5101, 10, -4 }, { 1778, 10, -3 }, { 13345, 10, -4 } }, z { { 9681, 10, -4 }, { -5787, 10, -4 }, { -769, 10, -4 }, { -86, 10, -4 }, { -137, 10, -4 }, { -5828, 10, -4 }, { -8594, 10, -4 }, { 4615, 10, -4 }, { 14183, 10, -4 }, { -1421, 10, -4 }, { 4673, 10, -4 }, { -23005, 10, -4 }, { 9108, 10, -4 }, { 3706, 10, -4 }, { 2123, 10, -4 }, { 1361, 10, -4 }, { -1885, 10, -4 }, { 388, 10, -3 }, { -261, 10, -3 }, { -91, 10, -4 }, { 3152, 10, -4 }, { -8213, 10, -4 }, { 1946, 10, -4 }, { -4379, 10, -4 }, { -11264, 10, -4 }, { -13593, 10, -4 }, { -8647, 10, -4 }, { -4244, 10, -4 }, { 9428, 10, -4 }, { 12642, 10, -4 }, { 1436, 10, -3 }, { 20344, 10, -4 }, { 18999, 10, -4 }, { -938, 10, -3 }, { -5968, 10, -4 }, { -23635, 10, -4 }, { -28835, 10, -4 }, { -27698, 10, -4 }, { 17073, 10, -4 }, { 4596, 10, -4 }, { 13619, 10, -4 }, { 5196, 10, -4 }, { 1217, 10, -4 }, { -4101, 10, -4 }, { 6434, 10, -4 }, { 5233, 10, -4 }, { -10505, 10, -4 }, { 698, 10, -4 }, { -16997, 10, -4 }, { 959, 10, -4 }, { -5414, 10, -4 }, { 12239, 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 "039C905000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708071, 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 { 30451, 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 { "10616163 171 18342455997342976455", "10759866 29 18411142415678607118", "12107183 9 17693382135821261993", "12236239 1 17967250923124743861", "12616971 3 17749101231667205020", "12788726 201 17560808671662689593", "12839892 36 18266436807634649474", "13533116 47 18341610370227806691", "14617045 38 18341338859390541335", "14863182 85 18410008819918168754", "15250474 111 18341599434993729495", "15537594 2 18272377502944662743", "16993438 75 17898862506610361658", "1813 80 17458632172700664093", "20567600 347 18407757049932189842", "20645477 70 18262236612559228570", "21033648 29 14189288197750455305", "21054139 6 18340201994590558310", "21421861 104 18261946333058174338", "22393880 68 18272937167237273934", "23366157 5 18115874001442218250", "23559900 14 18197773315311906226", "239999 70 17632298999595544644", "3004659 81 18337956675703148366", "338550 245 18409445891276358934", "34797466 226 17703519890595960324", "3545911 37 18343300370638594281", "5104073 3 18198627640468651905", "5309563 4 17762338420143859451", "59755656 215 18411980251949454797", "6433294 58 18341048514932441722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 1331, 10, -2 }, { 393, 10, -2 }, { 114, 10, -2 }, { 1067, 10, -2 }, { 589, 10, -2 }, { -37, 10, -2 }, { -45, 10, -1 }, { -73, 10, -2 }, { -372, 10, -2 }, { 27, 10, -2 }, { -167, 10, -2 }, { -38, 10, -2 }, { -179, 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 { 901944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 56, 100, 93, 76, 73, 90, 78, 84, 6, 54, 18, 59, 45, 62, 66, 74, 91, 97, 5, 7, 32, 75, 104, 55, 11, 3, 101, 49, 39, 105, 14, 27, 65, 98, 50, 41, 40, 26, 88, 103, 79, 52, 53, 64, 4, 82, 34, 19, 89, 70, 92, 63, 69, 2, 77, 17, 35, 43, 15, 9, 83, 96, 81, 47, 23, 68, 80, 99, 38, 33, 37, 24, 42, 16, 20, 10, 60, 29, 61, 30, 67, 21, 13, 51, 31, 58, 8, 85, 71, 44, 106, 22, 102, 72, 48, 12, 86, 46, 95, 36, 25, 94, 28, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "11 0.62", "14 -0.14", "15 -0.18", "16 0.03", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 0.28", "23 0.28", "3 -0.36", "4 -0.66", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.3", "6 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 { 1, 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 { "6", "1 1 acceptor", "1 12 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }