PC-Compound ::= { id { id cid 57825342 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 25, 13, 14, 15, 16, 17, 20, 12, 15, 12, 19, 7, 8, 12, 26, 9, 28, 29, 10, 27, 30, 11, 31, 32, 11, 33, 34, 35, 36, 17, 39, 40, 16, 37, 38, 18, 41, 42, 43, 44, 19, 21, 22, 45, 46, 47, 23, 48, 24, 49, 24, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 42975, 10, -4 }, { 9467, 10, -4 }, { 22135, 10, -4 }, { -11175, 10, -4 }, { -12221, 10, -4 }, { -32846, 10, -4 }, { -3818, 10, -3 }, { -38383, 10, -4 }, { -53449, 10, -4 }, { -53651, 10, -4 }, { -5891, 10, -3 }, { -17683, 10, -4 }, { 7691, 10, -4 }, { 13167, 10, -4 }, { 2249, 10, -4 }, { 24961, 10, -4 }, { 19658, 10, -4 }, { 9117, 10, -4 }, { 1208, 10, -4 }, { 33243, 10, -4 }, { 23151, 10, -4 }, { 7726, 10, -4 }, { 29401, 10, -4 }, { 21677, 10, -4 }, { 48671, 10, -4 }, { -36561, 10, -4 }, { -34452, 10, -4 }, { -34684, 10, -4 }, { -34236, 10, -4 }, { -35028, 10, -4 }, { -57449, 10, -4 }, { -569, 10, -2 }, { -57244, 10, -4 }, { -57661, 10, -4 }, { -56073, 10, -4 }, { -69862, 10, -4 }, { 15987, 10, -4 }, { 4511, 10, -4 }, { -1571, 10, -4 }, { 6755, 10, -4 }, { 3401, 10, -3 }, { 26773, 10, -4 }, { 17508, 10, -4 }, { 28535, 10, -4 }, { 34854, 10, -4 }, { 42606, 10, -4 }, { 30978, 10, -4 }, { 29376, 10, -4 }, { 1898, 10, -4 }, { 25813, 10, -4 }, { 45991, 10, -4 }, { 46137, 10, -4 }, { 59553, 10, -4 } }, y { { -23442, 10, -4 }, { 14741, 10, -4 }, { 40322, 10, -4 }, { 3775, 10, -4 }, { -20298, 10, -4 }, { -7307, 10, -4 }, { -488, 10, -4 }, { -491, 10, -4 }, { 41, 10, -4 }, { 35, 10, -4 }, { 6722, 10, -4 }, { -7968, 10, -4 }, { 2426, 10, -3 }, { 20612, 10, -4 }, { 2753, 10, -4 }, { 30225, 10, -4 }, { 33765, 10, -4 }, { -9354, 10, -4 }, { -20959, 10, -4 }, { 49772, 10, -4 }, { -10165, 10, -4 }, { -33267, 10, -4 }, { -22595, 10, -4 }, { -34158, 10, -4 }, { -36531, 10, -4 }, { -17657, 10, -4 }, { 9725, 10, -4 }, { -587, 10, -3 }, { 9728, 10, -4 }, { -5875, 10, -4 }, { -10145, 10, -4 }, { 5493, 10, -4 }, { 5483, 10, -4 }, { -10152, 10, -4 }, { 17318, 10, -4 }, { 6348, 10, -4 }, { 12791, 10, -4 }, { 25904, 10, -4 }, { 29945, 10, -4 }, { 18899, 10, -4 }, { 24537, 10, -4 }, { 35101, 10, -4 }, { 41284, 10, -4 }, { 28186, 10, -4 }, { 54929, 10, -4 }, { 44862, 10, -4 }, { 57517, 10, -4 }, { -1253, 10, -4 }, { -42461, 10, -4 }, { -44186, 10, -4 }, { -42043, 10, -4 }, { -42056, 10, -4 }, { -3532, 10, -3 } }, z { { 438, 10, -4 }, { 174, 10, -4 }, { -848, 10, -4 }, { 31, 10, -4 }, { 26, 10, -4 }, { -13, 10, -3 }, { -1285, 10, -3 }, { 12506, 10, -4 }, { -1292, 10, -3 }, { 12333, 10, -4 }, { -335, 10, -4 }, { -17, 10, -4 }, { 11182, 10, -4 }, { -12767, 10, -4 }, { 131, 10, -4 }, { -11124, 10, -4 }, { 12049, 10, -4 }, { 182, 10, -4 }, { 126, 10, -4 }, { 25, 10, -3 }, { 284, 10, -4 }, { 178, 10, -4 }, { 33, 10, -3 }, { 278, 10, -4 }, { 494, 10, -4 }, { -161, 10, -4 }, { 13352, 10, -4 }, { -21748, 10, -4 }, { -13632, 10, -4 }, { 21456, 10, -4 }, { -13679, 10, -4 }, { -21777, 10, -4 }, { 21137, 10, -4 }, { 13023, 10, -4 }, { -31, 10, -3 }, { -422, 10, -4 }, { -19922, 10, -4 }, { -16956, 10, -4 }, { 9661, 10, -4 }, { 20706, 10, -4 }, { -8588, 10, -4 }, { -20779, 10, -4 }, { 19738, 10, -4 }, { 15328, 10, -4 }, { -9282, 10, -4 }, { 3141, 10, -4 }, { 7661, 10, -4 }, { 377, 10, -4 }, { 138, 10, -4 }, { 311, 10, -4 }, { 957, 10, -3 }, { -8617, 10, -4 }, { 581, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372583E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808063, 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 { 40774, 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 18047492280944892829", "102385 1 18193276527398101146", "10411042 1 18194402191260596658", "1100329 8 18339648953184814842", "11045515 52 18119526544255894510", "11049842 53 17683259314885877940", "11265709 11 18267868272372547910", "11331351 85 17629766673296056175", "11421498 54 12108074327649581103", "11578080 2 13558302680979005100", "11582403 64 16340020030685167120", "12166972 35 18271239435627533867", "12173636 292 17545599414709207532", "12236239 1 17631442394085511079", "12293681 160 18118432629830816302", "12422481 6 17897699154614869688", "12516196 113 18267582416392454563", "12730499 353 18265624358756783939", "12788726 201 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18271515412539800763", "9981440 41 17906165505505924609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 996, 10, -2 }, { 59, 10, -1 }, { 11, 10, -1 }, { 1413, 10, -2 }, { 445, 10, -2 }, { 3, 10, -2 }, { -179, 10, -2 }, { 19, 10, -2 }, { -1256, 10, -2 }, { -25, 10, -2 }, { 85, 10, -2 }, { 63, 10, -2 }, { -16, 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 { 1042826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 30, 39, 10, 31, 22, 35, 23, 14, 33, 26, 29, 37, 16, 36, 12, 8, 17, 2, 21, 43, 18, 41, 13, 3, 25, 28, 27, 42, 4, 5, 20, 34, 38, 15, 7, 6, 32, 11, 24, 40, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.36", "12 0.48", "13 0.37", "14 0.37", "15 0.41", "16 0.27", "17 0.27", "19 0.31", "2 -0.84", "20 0.27", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.28", "3 -0.81", "4 -0.62", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 54, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 3 cation", "3 2 4 15 cation", "3 4 5 12 cation", "6 18 19 21 22 23 24 rings", "6 2 3 13 14 16 17 rings", "6 4 5 12 15 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 } }