PC-Compounds ::= { { id { id cid 9419 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 5, 6, 11, 7, 9, 14, 8, 21, 22, 8, 23, 24, 7, 12, 13, 25, 26, 10, 15, 11, 16, 17, 27, 18, 28, 29, 30, 31, 19, 32, 20, 33, 18, 34, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 1336, 10, -4 }, { 742, 10, -3 }, { -19199, 10, -4 }, { 43049, 10, -4 }, { 21358, 10, -4 }, { 445, 10, -3 }, { -8132, 10, -4 }, { 2926, 10, -3 }, { -23677, 10, -4 }, { -14992, 10, -4 }, { -1563, 10, -4 }, { 14901, 10, -4 }, { -9602, 10, -4 }, { -28826, 10, -4 }, { -36892, 10, -4 }, { -19357, 10, -4 }, { 13131, 10, -4 }, { 85, 10, -3 }, { -41204, 10, -4 }, { -32394, 10, -4 }, { 50624, 10, -4 }, { 49461, 10, -4 }, { 2158, 10, -3 }, { 2533, 10, -3 }, { 28837, 10, -4 }, { 24626, 10, -4 }, { 24982, 10, -4 }, { -19162, 10, -4 }, { -35797, 10, -4 }, { -34657, 10, -4 }, { -23683, 10, -4 }, { -4403, 10, -3 }, { -12664, 10, -4 }, { 21405, 10, -4 }, { -665, 10, -4 }, { -5141, 10, -3 }, { -35675, 10, -4 }, { 60797, 10, -4 }, { 45991, 10, -4 }, { 51281, 10, -4 }, { 4577, 10, -3 }, { 60208, 10, -4 }, { 48352, 10, -4 } }, y { { -23949, 10, -4 }, { -2635, 10, -4 }, { 9907, 10, -4 }, { -13065, 10, -4 }, { -5341, 10, -4 }, { 10637, 10, -4 }, { 16807, 10, -4 }, { -1021, 10, -3 }, { -2168, 10, -4 }, { -12995, 10, -4 }, { -13337, 10, -4 }, { 18279, 10, -4 }, { 30338, 10, -4 }, { 17544, 10, -4 }, { -3632, 10, -4 }, { -24824, 10, -4 }, { 31543, 10, -4 }, { 37611, 10, -4 }, { -15362, 10, -4 }, { -25953, 10, -4 }, { -18093, 10, -4 }, { -11, 10, -2 }, { -13025, 10, -4 }, { 3717, 10, -4 }, { -3626, 10, -4 }, { -19583, 10, -4 }, { 1462, 10, -3 }, { 35425, 10, -4 }, { 232, 10, -2 }, { 10898, 10, -4 }, { 24561, 10, -4 }, { 4533, 10, -4 }, { -3332, 10, -3 }, { 37115, 10, -4 }, { 47942, 10, -4 }, { -16146, 10, -4 }, { -35106, 10, -4 }, { -20838, 10, -4 }, { -27188, 10, -4 }, { -10719, 10, -4 }, { 1341, 10, -4 }, { -2843, 10, -4 }, { 7626, 10, -4 } }, z { { -12065, 10, -4 }, { -5071, 10, -4 }, { -7508, 10, -4 }, { -571, 10, -4 }, { -8869, 10, -4 }, { -317, 10, -4 }, { -2115, 10, -4 }, { 324, 10, -3 }, { -1911, 10, -4 }, { -311, 10, -4 }, { -6444, 10, -4 }, { 5406, 10, -4 }, { 1862, 10, -4 }, { -1549, 10, -3 }, { 2819, 10, -4 }, { 5942, 10, -4 }, { 9318, 10, -4 }, { 7501, 10, -4 }, { 905, 10, -3 }, { 10678, 10, -4 }, { 10901, 10, -4 }, { -6044, 10, -4 }, { -16702, 10, -4 }, { -13562, 10, -4 }, { 11947, 10, -4 }, { 663, 10, -3 }, { 6703, 10, -4 }, { 809, 10, -4 }, { -9204, 10, -4 }, { -21984, 10, -4 }, { -2217, 10, -3 }, { 1987, 10, -4 }, { 7103, 10, -4 }, { 1361, 10, -3 }, { 10471, 10, -4 }, { 12678, 10, -4 }, { 15508, 10, -4 }, { 7897, 10, -4 }, { 1489, 10, -3 }, { 18985, 10, -4 }, { -16048, 10, -4 }, { -7401, 10, -4 }, { 493, 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 "000024CB00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1108355, 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 { 30465, 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 18128262190109442829", "1100329 8 18340211769551710297", "11036077 51 17761490288244474802", "11578080 2 17604970659034281020", "11680986 33 18267291200545707773", "12035758 1 18410860924017737329", "12293681 160 17764564552863419893", "12403259 226 18336261366333572543", "12553582 1 18342172306537668062", "12633257 1 18269294451060643627", "12788726 201 18335714810412868522", "13027679 85 18411980252176483533", "13140716 1 18412829079416465009", "13544592 271 18198616649140984159", "14142880 1 17915750786284732225", "14223421 5 17977099390349885659", "14787075 74 18115594884586948658", "14790565 3 17907303152112528289", "15042514 8 18266463101112835010", "15420108 30 17556868245073818694", "16945 1 18195539103241527285", "17780758 139 17972294263124476442", "17804303 29 18336552697991182655", "19591789 44 17546449341872623716", "20510252 161 18267026063618978546", "20600515 1 18335995163822639125", "21029758 27 18412270561948121988", "21033648 29 17418370285847963834", "21041028 32 18341902912834384577", "21339142 51 18337104579613253333", "22182313 1 18266442368879033341", "2297311 6 18341630187344398654", "2334 1 18340485694022899965", "23366157 5 17902232543818244396", "23419403 2 18262783194366021973", "23557571 272 18127987325550975022", "23558518 356 17621317931701590222", "23559900 14 18114176501132289285", "2748010 2 18340475768364164901", "352729 6 18268431226947659684", "4409770 3 18189329087606684007", "5104073 3 18409444753135925664", "69474 34 18340777013323018595", "7097593 13 17981605188678875282", "7364860 26 18053390086642657009", "81228 2 17841163159819664832", "9981440 41 17910939254434759058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43194, 10, -2 }, { 762, 10, -2 }, { 409, 10, -2 }, { 113, 10, -2 }, { 708, 10, -2 }, { 303, 10, -2 }, { -1, 10, -1 }, { -62, 10, -1 }, { 122, 10, -2 }, { -56, 10, -2 }, { 121, 10, -2 }, { -17, 10, -2 }, { -1, 10, -2 }, { 107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 928753, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 10, 4, 3, 8, 2, 7, 1, 9, 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 { "30", "1 -0.57", "10 0.09", "11 0.54", "12 -0.15", "13 -0.15", "14 0.37", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 0.27", "22 0.27", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 0.3", "6 0.12", "7 0.1", "8 0.27", "9 0.1" } }, { 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 { 34, 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 3 cation", "1 4 cation", "6 6 7 12 13 17 18 rings", "6 9 10 15 16 19 20 rings", "7 2 3 6 7 9 10 11 rings" } } }, count { heavy-atom 22, 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 } } }