PC-Compounds ::= { { id { id cid 54724364 }, 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, o, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 47, 14, 24, 27, 24, 6, 7, 29, 30, 9, 31, 32, 17, 18, 12, 14, 15, 22, 33, 34, 11, 14, 21, 16, 23, 16, 24, 15, 19, 20, 35, 19, 36, 20, 37, 38, 39, 25, 40, 42, 43, 44, 26, 41, 26, 45, 46, 28, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 12, lbottom 14, right 15, rtop 13, rbottom 35, 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 }, conformers { { x { { 20762, 10, -4 }, { 31997, 10, -4 }, { -5152, 10, -4 }, { -8097, 10, -4 }, { -51222, 10, -4 }, { -54757, 10, -4 }, { -36503, 10, -4 }, { 14937, 10, -4 }, { -69874, 10, -4 }, { 39742, 10, -4 }, { 36473, 10, -4 }, { 12321, 10, -4 }, { -897, 10, -3 }, { 29084, 10, -4 }, { 5531, 10, -4 }, { 2237, 10, -3 }, { -29131, 10, -4 }, { -30109, 10, -4 }, { -15364, 10, -4 }, { -16342, 10, -4 }, { 53118, 10, -4 }, { -73304, 10, -4 }, { 46996, 10, -4 }, { -1554, 10, -4 }, { 63368, 10, -4 }, { 60312, 10, -4 }, { -18462, 10, -4 }, { -1817, 10, -3 }, { -55392, 10, -4 }, { -56069, 10, -4 }, { -50186, 10, -4 }, { -50502, 10, -4 }, { -7418, 10, -3 }, { -7449, 10, -3 }, { 8148, 10, -4 }, { -33992, 10, -4 }, { -3574, 10, -3 }, { -9752, 10, -4 }, { -11509, 10, -4 }, { 5574, 10, -3 }, { 45059, 10, -4 }, { -69416, 10, -4 }, { -8416, 10, -3 }, { -69083, 10, -4 }, { 73718, 10, -4 }, { 68282, 10, -4 }, { 11294, 10, -4 }, { -25316, 10, -4 }, { -22049, 10, -4 }, { -28138, 10, -4 }, { -146, 10, -2 }, { -11306, 10, -4 } }, y { { 26406, 10, -4 }, { -26722, 10, -4 }, { 12223, 10, -4 }, { 9728, 10, -4 }, { -11336, 10, -4 }, { 3459, 10, -4 }, { -13554, 10, -4 }, { -10326, 10, -4 }, { 5666, 10, -4 }, { -5128, 10, -4 }, { 8307, 10, -4 }, { 3889, 10, -4 }, { -17716, 10, -4 }, { -15133, 10, -4 }, { -19896, 10, -4 }, { 12771, 10, -4 }, { -16203, 10, -4 }, { -12983, 10, -4 }, { -18284, 10, -4 }, { -15065, 10, -4 }, { -936, 10, -3 }, { 20379, 10, -4 }, { 17354, 10, -4 }, { 8926, 10, -4 }, { -214, 10, -4 }, { 13128, 10, -4 }, { 17317, 10, -4 }, { 32366, 10, -4 }, { -17362, 10, -4 }, { -15026, 10, -4 }, { 7064, 10, -4 }, { 9472, 10, -4 }, { -46, 10, -4 }, { 1965, 10, -4 }, { -30364, 10, -4 }, { -1665, 10, -3 }, { -10918, 10, -4 }, { -2034, 10, -3 }, { -14631, 10, -4 }, { -19745, 10, -4 }, { 27881, 10, -4 }, { 26314, 10, -4 }, { 21723, 10, -4 }, { 24329, 10, -4 }, { -35, 10, -2 }, { 20287, 10, -4 }, { 28551, 10, -4 }, { 13017, 10, -4 }, { 14696, 10, -4 }, { 36623, 10, -4 }, { 35182, 10, -4 }, { 36892, 10, -4 } }, z { { -3795, 10, -4 }, { 5156, 10, -4 }, { 11545, 10, -4 }, { -11282, 10, -4 }, { -1517, 10, -4 }, { -3658, 10, -4 }, { -613, 10, -4 }, { 1246, 10, -4 }, { -4172, 10, -4 }, { 47, 10, -4 }, { -2359, 10, -4 }, { -758, 10, -4 }, { 1073, 10, -4 }, { 2426, 10, -4 }, { 196, 10, -3 }, { -2349, 10, -4 }, { -12154, 10, -4 }, { 11772, 10, -4 }, { -11312, 10, -4 }, { 12613, 10, -4 }, { 195, 10, -4 }, { -589, 10, -3 }, { -4646, 10, -4 }, { -108, 10, -3 }, { -2087, 10, -4 }, { -4513, 10, -4 }, { 12886, 10, -4 }, { 11266, 10, -4 }, { -9691, 10, -4 }, { 7617, 10, -4 }, { -12961, 10, -4 }, { 4476, 10, -4 }, { -12477, 10, -4 }, { 5056, 10, -4 }, { 3342, 10, -4 }, { -21863, 10, -4 }, { 20835, 10, -4 }, { -20395, 10, -4 }, { 22344, 10, -4 }, { 2041, 10, -4 }, { -6578, 10, -4 }, { 2446, 10, -4 }, { -6245, 10, -4 }, { -15186, 10, -4 }, { -1981, 10, -4 }, { -6304, 10, -4 }, { -3523, 10, -4 }, { 5541, 10, -4 }, { 22887, 10, -4 }, { 12728, 10, -4 }, { 1306, 10, -4 }, { 18498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343070C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 821011, 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 { 35542, 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 { "10906281 52 18339659887596706411", "11135609 187 18190466159114516260", "11578080 2 17487593429092800617", "12011746 2 18202284710067412251", "12236239 1 18130509729130850006", "12788726 201 18060139799874138865", "12838862 33 18339062866152879696", "13140716 1 17977390757064014826", "13947920 75 17203333291230211385", "14790565 3 18409732867383151484", "15183329 4 18408598159205136509", "15484559 13 16534516567927101772", "15840311 113 18189056409239856669", "16087824 20 18338516331770893749", "18608769 82 18262242231410660643", "200 152 18341894138495611134", "20511986 3 18131060584514024166", "20642791 35 18201711911965179472", "20715895 44 18408040706335126319", "21033648 29 18262510524008808360", "21236236 1 18341899567070600848", "21267235 1 18410302419598391246", "21279426 13 18408888416883799351", "21421861 104 17604693500795238154", "23402539 116 18130506434906355702", "23559900 14 18339919436718125937", "2838139 119 18411695496572518965", "335352 9 18408603682296014502", "350125 39 18410292519123748036", "4073 2 17822296833420383923", "4098825 35 18261392282688043699", "4340502 62 16153423943949609850", "59755656 215 18410295800415082100", "59755656 520 17748821938834840635", "6009941 240 17749391473230933475", "6081469 158 13542464242373368985", "6328613 192 18410855452218904173", "7226269 152 18412546505444987233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55275, 10, -2 }, { 15, 10, 0 }, { 293, 10, -2 }, { 106, 10, -2 }, { 732, 10, -2 }, { 95, 10, -2 }, { -13, 10, -2 }, { 49, 10, -1 }, { 35, 10, -1 }, { 82, 10, -2 }, { -4, 10, -1 }, { 75, 10, -2 }, { 4, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1195378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 13, 15, 18, 6, 14, 10, 17, 19, 3, 9, 21, 2, 11, 12, 16, 7, 8, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.53", "10 0.09", "11 0.03", "12 0.01", "13 0.03", "14 0.47", "15 -0.18", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 0.71", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.43", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.45", "5 0.14", "7 -0.14", "8 0.01" } }, { 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 { 7, 10, 0 } }, { 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 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 4 acceptor", "6 10 11 21 23 25 26 rings", "6 7 13 17 18 19 20 rings", "6 8 10 11 12 14 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }