PC-Compound ::= { id { id cid 5280733 }, 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, 53, 54, 55 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 23 }, aid2 { 10, 48, 17, 55, 17, 5, 8, 24, 25, 9, 26, 27, 7, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 17, 37, 38, 15, 39, 40, 41, 42, 18, 43, 16, 44, 19, 45, 46, 21, 47, 22, 49, 22, 23, 50, 51, 23, 52, 53, 54 }, order { single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 14, below 36, parity clockwise, type tetrahedral }, planar { left 12, ltop 8, lbottom 39, right 15, rtop 16, rbottom 44, parity same, type planar }, planar { left 14, ltop 10, lbottom 43, right 18, rtop 47, rbottom 21, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 49, right 22, rtop 20, rbottom 53, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 23, rtop 20, rbottom 54, parity same, 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, 53, 54, 55 }, conformers { { x { { 19618, 10, -4 }, { 51659, 10, -4 }, { 63681, 10, -4 }, { -23638, 10, -4 }, { -12113, 10, -4 }, { 30406, 10, -4 }, { 29038, 10, -4 }, { -35104, 10, -4 }, { -5148, 10, -4 }, { 17432, 10, -4 }, { 41905, 10, -4 }, { -4641, 10, -3 }, { 5912, 10, -4 }, { 12703, 10, -4 }, { -46736, 10, -4 }, { -35974, 10, -4 }, { 53577, 10, -4 }, { 818, 10, -4 }, { -41028, 10, -4 }, { -26045, 10, -4 }, { -2958, 10, -4 }, { -36802, 10, -4 }, { -14793, 10, -4 }, { -19484, 10, -4 }, { -27652, 10, -4 }, { -4675, 10, -4 }, { -1598, 10, -3 }, { 33773, 10, -4 }, { 38308, 10, -4 }, { 21022, 10, -4 }, { 26141, 10, -4 }, { -39153, 10, -4 }, { -31497, 10, -4 }, { -1014, 10, -4 }, { -12445, 10, -4 }, { 9623, 10, -4 }, { 40576, 10, -4 }, { 44507, 10, -4 }, { -54596, 10, -4 }, { 1965, 10, -4 }, { 10544, 10, -4 }, { 13701, 10, -4 }, { 19775, 10, -4 }, { -55276, 10, -4 }, { -26882, 10, -4 }, { -32911, 10, -4 }, { -618, 10, -3 }, { 22, 10, -1 }, { -48969, 10, -4 }, { -22064, 10, -4 }, { -30821, 10, -4 }, { 4177, 10, -4 }, { -41704, 10, -4 }, { -16657, 10, -4 }, { 5929, 10, -3 } }, y { { 22321, 10, -4 }, { -3, 10, -3 }, { -3947, 10, -4 }, { -28141, 10, -4 }, { -34284, 10, -4 }, { 5262, 10, -4 }, { -6063, 10, -4 }, { -22224, 10, -4 }, { -24851, 10, -4 }, { 13154, 10, -4 }, { -14142, 10, -4 }, { -17054, 10, -4 }, { -31528, 10, -4 }, { 20431, 10, -4 }, { -4654, 10, -4 }, { 5604, 10, -4 }, { -5658, 10, -4 }, { 18921, 10, -4 }, { 17515, 10, -4 }, { 15848, 10, -4 }, { 265, 10, -2 }, { 21891, 10, -4 }, { 25128, 10, -4 }, { -20381, 10, -4 }, { -35902, 10, -4 }, { -38196, 10, -4 }, { -42934, 10, -4 }, { 1065, 10, -4 }, { 12251, 10, -4 }, { -12836, 10, -4 }, { -1977, 10, -4 }, { -30054, 10, -4 }, { -14461, 10, -4 }, { -16309, 10, -4 }, { -20821, 10, -4 }, { 622, 10, -3 }, { -22202, 10, -4 }, { -18876, 10, -4 }, { -23862, 10, -4 }, { -39821, 10, -4 }, { -24325, 10, -4 }, { -35443, 10, -4 }, { 27651, 10, -4 }, { -181, 10, -3 }, { 1454, 10, -4 }, { 9123, 10, -4 }, { 11782, 10, -4 }, { 17135, 10, -4 }, { 23201, 10, -4 }, { 6571, 10, -4 }, { 12663, 10, -4 }, { 337, 10, -2 }, { 30714, 10, -4 }, { 31463, 10, -4 }, { 5501, 10, -4 } }, z { { -26235, 10, -4 }, { 15147, 10, -4 }, { -3736, 10, -4 }, { -7926, 10, -4 }, { 109, 10, -4 }, { -13165, 10, -4 }, { -2927, 10, -4 }, { 345, 10, -4 }, { 9945, 10, -4 }, { -15513, 10, -4 }, { -1428, 10, -4 }, { -8078, 10, -4 }, { 17967, 10, -4 }, { -3191, 10, -4 }, { -13175, 10, -4 }, { -11171, 10, -4 }, { 2961, 10, -4 }, { 2867, 10, -4 }, { -3559, 10, -4 }, { 16971, 10, -4 }, { 14594, 10, -4 }, { 8411, 10, -4 }, { 20787, 10, -4 }, { -14479, 10, -4 }, { -14575, 10, -4 }, { -6944, 10, -4 }, { 5645, 10, -4 }, { -22738, 10, -4 }, { -10126, 10, -4 }, { -6087, 10, -4 }, { 6821, 10, -4 }, { 6887, 10, -4 }, { 7148, 10, -4 }, { 4468, 10, -4 }, { 17049, 10, -4 }, { -18876, 10, -4 }, { 5874, 10, -4 }, { -10966, 10, -4 }, { -10239, 10, -4 }, { 2392, 10, -3 }, { 24782, 10, -4 }, { 11347, 10, -4 }, { 882, 10, -4 }, { -19278, 10, -4 }, { -6839, 10, -4 }, { -21112, 10, -4 }, { -1311, 10, -4 }, { -34109, 10, -4 }, { -8381, 10, -4 }, { 12813, 10, -4 }, { 26341, 10, -4 }, { 18514, 10, -4 }, { 12497, 10, -4 }, { 29445, 10, -4 }, { 17869, 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 "005093DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 151888, 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 { 35579, 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 { "10708813 3 18262236616949381831", "12712778 12 18341036501924278146", "12788726 201 18198644287144594950", "13111901 51 17607823991099574164", "1361 2 15670115641907001269", "13615921 28 18201140131764583045", "13947920 75 18409165485862471930", "14251740 79 18408604798802842699", "14840074 17 18116436938109622952", "14931854 50 18338786845732044031", "15297060 5 17916304944292938419", "16120349 306 18266741272906390947", "161222 10 18196954187617666292", "20765182 5 18341891870525915256", "5326457 24 18189334731273306684" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1119, 10, -2 }, { 44, 10, -1 }, { 195, 10, -2 }, { 1122, 10, -2 }, { 185, 10, -2 }, { 1, 10, -2 }, { 217, 10, -2 }, { 215, 10, -2 }, { -329, 10, -2 }, { -151, 10, -2 }, { 11, 10, -2 }, { -95, 10, -2 }, { -206, 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 { 861425, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 46, 7, 132, 33, 123, 95, 143, 88, 56, 104, 93, 66, 61, 30, 113, 22, 120, 117, 50, 54, 74, 6, 63, 105, 131, 135, 38, 20, 129, 44, 83, 58, 55, 21, 122, 75, 107, 121, 39, 45, 3, 62, 85, 35, 90, 138, 86, 144, 65, 108, 11, 26, 36, 139, 79, 145, 130, 97, 49, 2, 82, 24, 111, 14, 40, 134, 89, 72, 91, 127, 100, 118, 59, 128, 17, 119, 137, 133, 12, 84, 112, 99, 8, 110, 77, 81, 57, 101, 92, 9, 53, 5, 126, 114, 69, 37, 15, 140, 13, 31, 52, 116, 23, 67, 27, 96, 136, 48, 142, 70, 124, 103, 25, 43, 146, 47, 73, 94, 41, 10, 125, 141, 19, 64, 68, 102, 115, 76, 109, 16, 106, 42, 60, 78, 98, 87, 18, 51, 29, 80, 71, 4, 32, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.68", "10 0.42", "11 0.06", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.28", "17 0.66", "18 -0.15", "19 -0.29", "2 -0.65", "20 0.28", "21 -0.15", "22 -0.29", "23 -0.29", "3 -0.57", "39 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.4", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "8 0.14" } }, { 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 { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "5 4 5 8 9 12 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }