PC-Compounds ::= { { id { id cid 69782633 }, 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 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 22, 24, 23, 25, 8, 14, 16, 9, 15, 36, 16, 17, 16, 18, 18, 43, 44, 9, 10, 26, 11, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 15, 37, 38, 39, 40, 19, 20, 19, 21, 22, 41, 23, 42, 23, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 8, below 27, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 42267, 10, -4 }, { 5434, 10, -3 }, { -21453, 10, -4 }, { -49828, 10, -4 }, { -528, 10, -4 }, { -2754, 10, -4 }, { 16194, 10, -4 }, { -2802, 10, -3 }, { -41393, 10, -4 }, { -2989, 10, -3 }, { -4895, 10, -3 }, { -37396, 10, -4 }, { -50755, 10, -4 }, { -298, 10, -2 }, { -4302, 10, -3 }, { -7583, 10, -4 }, { 12806, 10, -4 }, { 10625, 10, -4 }, { 19037, 10, -4 }, { 209, 10, -2 }, { 32988, 10, -4 }, { 34781, 10, -4 }, { 40834, 10, -4 }, { 44626, 10, -4 }, { 61973, 10, -4 }, { -21833, 10, -4 }, { -39317, 10, -4 }, { -20127, 10, -4 }, { -35355, 10, -4 }, { -58755, 10, -4 }, { -43366, 10, -4 }, { -31212, 10, -4 }, { -39072, 10, -4 }, { -57509, 10, -4 }, { -55511, 10, -4 }, { -58634, 10, -4 }, { -3162, 10, -3 }, { -24832, 10, -4 }, { -49522, 10, -4 }, { -41289, 10, -4 }, { 16332, 10, -4 }, { 37976, 10, -4 }, { 9538, 10, -4 }, { 25126, 10, -4 }, { 50772, 10, -4 }, { 50016, 10, -4 }, { 35175, 10, -4 }, { 72541, 10, -4 }, { 60559, 10, -4 }, { 59159, 10, -4 } }, y { { 22942, 10, -4 }, { -604, 10, -4 }, { -8153, 10, -4 }, { -642, 10, -3 }, { 2168, 10, -4 }, { -2082, 10, -3 }, { -33505, 10, -4 }, { 5076, 10, -4 }, { 4712, 10, -4 }, { 9402, 10, -4 }, { 18003, 10, -4 }, { 22646, 10, -4 }, { 22171, 10, -4 }, { -19897, 10, -4 }, { -19137, 10, -4 }, { -8992, 10, -4 }, { 1424, 10, -4 }, { -21219, 10, -4 }, { -10414, 10, -4 }, { 12456, 10, -4 }, { -11077, 10, -4 }, { 11877, 10, -4 }, { 99, 10, -4 }, { 31935, 10, -4 }, { -4674, 10, -4 }, { 12615, 10, -4 }, { 3314, 10, -4 }, { 10411, 10, -4 }, { 1746, 10, -4 }, { 17431, 10, -4 }, { 25862, 10, -4 }, { 30684, 10, -4 }, { 25084, 10, -4 }, { 15188, 10, -4 }, { 32037, 10, -4 }, { -6349, 10, -4 }, { -20659, 10, -4 }, { -29158, 10, -4 }, { -27318, 10, -4 }, { -20571, 10, -4 }, { 21762, 10, -4 }, { -20117, 10, -4 }, { -40905, 10, -4 }, { -36368, 10, -4 }, { 40192, 10, -4 }, { 26905, 10, -4 }, { 36002, 10, -4 }, { -468, 10, -3 }, { 2315, 10, -4 }, { -14794, 10, -4 } }, z { { -5858, 10, -4 }, { 2609, 10, -4 }, { -2617, 10, -4 }, { -5148, 10, -4 }, { -37, 10, -2 }, { 3175, 10, -4 }, { 8981, 10, -4 }, { -198, 10, -3 }, { -971, 10, -3 }, { 127, 10, -2 }, { -8145, 10, -4 }, { 13774, 10, -4 }, { 644, 10, -3 }, { 175, 10, -4 }, { -743, 10, -3 }, { -957, 10, -4 }, { -2143, 10, -4 }, { 463, 10, -3 }, { 2131, 10, -4 }, { -4743, 10, -4 }, { 3725, 10, -4 }, { -3183, 10, -4 }, { 1056, 10, -4 }, { 4958, 10, -4 }, { -8737, 10, -4 }, { -7035, 10, -4 }, { -2041, 10, -3 }, { 17593, 10, -4 }, { 18343, 10, -4 }, { -13034, 10, -4 }, { -13398, 10, -4 }, { 9591, 10, -4 }, { 24326, 10, -4 }, { 11526, 10, -4 }, { 6859, 10, -4 }, { -10289, 10, -4 }, { 10965, 10, -4 }, { -297, 10, -3 }, { -4141, 10, -4 }, { -18171, 10, -4 }, { -8079, 10, -4 }, { 7111, 10, -4 }, { 10898, 10, -4 }, { 5175, 10, -4 }, { 1268, 10, -4 }, { 13048, 10, -4 }, { 8694, 10, -4 }, { -5931, 10, -4 }, { -17041, 10, -4 }, { -11817, 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 "0428CC6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 954723, 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 { 50851, 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 { "11089746 13 18413386519079787228", "12107183 9 17979353053952810291", "12166972 35 18334859462763919221", "12236239 1 18272649030687211150", "12390115 104 18264784309945094268", "12403259 415 18336266842147719560", "12644460 14 17895751794999220858", "12788726 201 17416968314592386281", "13140716 1 18334296470118865578", "13583140 156 14273737399265210575", "13631057 29 18339919428898363287", "14528608 73 18408881862747725518", "14739800 52 18058709382564961072", "14790565 3 18334017220083154204", "14848178 96 18411133662604219288", "15183329 4 18338803321595778246", "15196674 1 18409447028920238572", "1601671 61 18334012757712048446", "17844677 252 18341619260324773820", "18681886 176 18273207617365413962", "20739085 24 18040438780777191676", "21033648 144 18334847342292136364", "21267235 1 18409454716774860143", "21421861 104 17679294174907168210", "21709351 56 18410290315604747268", "22393880 68 18412542119560438222", "23402539 116 18272367568347619140", "23559900 14 18129942269714884566", "245318 6 17461735174782114236", "25147074 1 18339066100195097523", "283562 15 18119526789560322947", "335352 9 18408040702805232326", "3472631 163 18200596891701354733", "34797466 226 17775012348346194220", "350125 39 18339082691911575305", "3545911 37 18411136922705364791", "4214541 1 18411417315181537885", "469060 322 18117294755549436097", "474 4 18334858298837733747", "5104073 3 18261107508643784896", "543358 83 18337670802421762602", "54446538 1 18341893008629003556", "59755656 215 18199475372523471534", "6034566 193 17679605572689200852", "6328613 192 18261684770183013020", "633830 44 18412539933907485478", "9981440 41 18262233447131655627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47784, 10, -2 }, { 1319, 10, -2 }, { 316, 10, -2 }, { 99, 10, -2 }, { 351, 10, -2 }, { 23, 10, -2 }, { 1, 10, -1 }, { 605, 10, -2 }, { -177, 10, -2 }, { 21, 10, -2 }, { 76, 10, -2 }, { -6, 10, -1 }, { 2, 10, -1 }, { -107, 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 { 1030652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 4, 6, 3, 9, 13, 8, 7, 5, 2, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "14 0.37", "15 0.27", "16 0.72", "17 0.31", "18 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.28", "25 0.28", "3 -0.84", "36 0.36", "4 -0.9", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.37", "9 0.27" } }, { 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 { 46, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 7 donor", "4 3 5 6 16 cation", "6 17 19 20 21 22 23 rings", "6 3 4 8 9 14 15 rings", "6 5 6 16 17 18 19 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }