PC-Compounds ::= { { id { id cid 69647347 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 16, 9, 13, 7, 18, 9, 18, 21, 25, 7, 8, 9, 11, 10, 29, 12, 12, 30, 31, 14, 15, 17, 21, 19, 32, 22, 33, 34, 20, 35, 36, 20, 37, 38, 39, 23, 40, 24, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, double, single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 13, lbottom 17, right 21, rtop 39, rbottom 5, parity opposite, type planar }, planar { left 22, ltop 16, lbottom 40, right 23, rtop 24, rbottom 41, parity any, type planar }, planar { left 24, ltop 23, lbottom 42, right 26, rtop 44, rbottom 28, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 45, right 28, rtop 46, rbottom 26, 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 }, conformers { { x { { -22181, 10, -4 }, { 28677, 10, -4 }, { 6606, 10, -4 }, { 27143, 10, -4 }, { 9807, 10, -4 }, { 6273, 10, -4 }, { -53, 10, -4 }, { -1688, 10, -4 }, { 20277, 10, -4 }, { -15606, 10, -4 }, { -13748, 10, -4 }, { -21489, 10, -4 }, { 29704, 10, -4 }, { 22625, 10, -4 }, { 38731, 10, -4 }, { -36073, 10, -4 }, { 20131, 10, -4 }, { 19852, 10, -4 }, { 37186, 10, -4 }, { 27019, 10, -4 }, { 18522, 10, -4 }, { -44118, 10, -4 }, { -45568, 10, -4 }, { -39371, 10, -4 }, { -833, 10, -4 }, { -34198, 10, -4 }, { -13675, 10, -4 }, { -2395, 10, -3 }, { 3034, 10, -4 }, { -18778, 10, -4 }, { -32144, 10, -4 }, { 46052, 10, -4 }, { -40888, 10, -4 }, { -36535, 10, -4 }, { 12857, 10, -4 }, { 25199, 10, -4 }, { 43475, 10, -4 }, { 2531, 10, -3 }, { 20995, 10, -4 }, { -49168, 10, -4 }, { -51219, 10, -4 }, { -37405, 10, -4 }, { -1421, 10, -4 }, { -35317, 10, -4 }, { -13513, 10, -4 }, { -2302, 10, -3 } }, y { { -37, 10, -4 }, { -7433, 10, -4 }, { -36177, 10, -4 }, { -24918, 10, -4 }, { 16449, 10, -4 }, { -17003, 10, -4 }, { -2757, 10, -3 }, { -8212, 10, -4 }, { -16239, 10, -4 }, { -9799, 10, -4 }, { -29219, 10, -4 }, { -20576, 10, -4 }, { 5261, 10, -4 }, { 1406, 10, -3 }, { 12854, 10, -4 }, { -1454, 10, -4 }, { 27869, 10, -4 }, { -34372, 10, -4 }, { 26042, 10, -4 }, { 33455, 10, -4 }, { 9337, 10, -4 }, { 1056, 10, -3 }, { 15337, 10, -4 }, { 9336, 10, -4 }, { 9688, 10, -4 }, { 16225, 10, -4 }, { 16776, 10, -4 }, { 976, 10, -3 }, { 119, 10, -4 }, { -37408, 10, -4 }, { -22534, 10, -4 }, { 7282, 10, -4 }, { -10615, 10, -4 }, { -1882, 10, -4 }, { 33856, 10, -4 }, { -41323, 10, -4 }, { 31467, 10, -4 }, { 43769, 10, -4 }, { -669, 10, -4 }, { 15972, 10, -4 }, { 24489, 10, -4 }, { -1304, 10, -4 }, { -1289, 10, -4 }, { 27007, 10, -4 }, { 2761, 10, -3 }, { -1006, 10, -4 } }, z { { -20277, 10, -4 }, { -9329, 10, -4 }, { 1037, 10, -3 }, { 5392, 10, -4 }, { 23083, 10, -4 }, { -426, 10, -3 }, { 2537, 10, -4 }, { -12151, 10, -4 }, { -2386, 10, -4 }, { -13249, 10, -4 }, { 1046, 10, -4 }, { -6747, 10, -4 }, { -685, 10, -3 }, { 3267, 10, -4 }, { -16144, 10, -4 }, { -23528, 10, -4 }, { -795, 10, -4 }, { 11436, 10, -4 }, { -17822, 10, -4 }, { -10829, 10, -4 }, { 15202, 10, -4 }, { -19086, 10, -4 }, { -6591, 10, -4 }, { 4943, 10, -4 }, { 26072, 10, -4 }, { 15236, 10, -4 }, { 28239, 10, -4 }, { 23221, 10, -4 }, { -1733, 10, -3 }, { 6176, 10, -4 }, { -7031, 10, -4 }, { -21885, 10, -4 }, { -20063, 10, -4 }, { -34479, 10, -4 }, { 4593, 10, -4 }, { 17787, 10, -4 }, { -24797, 10, -4 }, { -13704, 10, -4 }, { 18563, 10, -4 }, { -27071, 10, -4 }, { -5059, 10, -4 }, { 4203, 10, -4 }, { 24716, 10, -4 }, { 15905, 10, -4 }, { 28651, 10, -4 }, { 21832, 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 "0426BBF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1247113, 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 { 4077, 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 { "10577160 103 16414649297497491488", "11578080 2 17896625932750229681", "12166972 35 18124859176157425943", "13583140 156 18041580039439703107", "13947920 24 17401208270764151268", "13947920 75 17346321432421273870", "13965767 371 17460283703516266436", "14114206 34 17917440838520385793", "151778 21 18260828193924886541", "17921350 177 17387664172910416733", "18336668 15 17984398768636517835", "20905425 154 16842437363882074097", "21315764 21 18118667847656320957", "238 59 18262241023364294305", "3380486 77 18049430448992834014", "35225 105 17475565918551352313", "445580 8 17199963150451671185", "469060 322 17826245265769822995", "474 4 18336251397540152415", "57527295 17 17774441710670169748", "57527573 199 17699252715880008400", "5895379 119 16415187936848314611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55043, 10, -2 }, { 731, 10, -2 }, { 429, 10, -2 }, { 27, 10, -1 }, { 37, 10, -1 }, { 265, 10, -2 }, { 102, 10, -2 }, { -534, 10, -2 }, { -403, 10, -2 }, { -274, 10, -2 }, { 73, 10, -2 }, { 152, 10, -2 }, { -158, 10, -2 }, { -188, 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 { 1199729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 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 { "43", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.42", "14 0.01", "15 -0.14", "16 0.42", "17 -0.15", "18 0.47", "19 -0.15", "2 -0.63", "20 -0.15", "21 0.02", "22 -0.29", "23 -0.15", "24 -0.15", "25 0.38", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.06", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "7 0.31", "8 -0.15", "9 0.49" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "3 2 4 9 cation", "3 3 4 18 cation", "6 13 14 15 17 19 20 rings", "6 3 4 6 7 9 18 rings", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 3, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }