PC-Compounds ::= { { id { id cid 57523651 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 21, 12, 17, 13, 25, 5, 9, 15, 19, 21, 8, 9, 10, 11, 15, 14, 13, 29, 16, 19, 13, 14, 30, 31, 18, 32, 20, 33, 34, 21, 22, 35, 23, 24, 36, 37, 38, 26, 39, 27, 40, 43, 44, 45, 28, 41, 28, 42, 46 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63095, 10, -4 }, { -28914, 10, -4 }, { -11487, 10, -4 }, { 738, 10, -3 }, { 20671, 10, -4 }, { 47534, 10, -4 }, { 11577, 10, -4 }, { 25117, 10, -4 }, { 2809, 10, -4 }, { 6671, 10, -4 }, { 3514, 10, -3 }, { -15601, 10, -4 }, { -6896, 10, -4 }, { -10716, 10, -4 }, { 29214, 10, -4 }, { 41883, 10, -4 }, { -37846, 10, -4 }, { 51447, 10, -4 }, { 38305, 10, -4 }, { -50218, 10, -4 }, { 53881, 10, -4 }, { 58812, 10, -4 }, { -50882, 10, -4 }, { -61057, 10, -4 }, { -11752, 10, -4 }, { -62384, 10, -4 }, { -72559, 10, -4 }, { -73223, 10, -4 }, { 13227, 10, -4 }, { -17572, 10, -4 }, { 39568, 10, -4 }, { 397, 10, -2 }, { -33184, 10, -4 }, { -40417, 10, -4 }, { 33403, 10, -4 }, { 54597, 10, -4 }, { 69315, 10, -4 }, { 5829, 10, -3 }, { -4249, 10, -3 }, { -60652, 10, -4 }, { -62899, 10, -4 }, { -80996, 10, -4 }, { -15693, 10, -4 }, { -18291, 10, -4 }, { -1647, 10, -4 }, { -82179, 10, -4 } }, y { { -26474, 10, -4 }, { 394, 10, -3 }, { -17611, 10, -4 }, { 34104, 10, -4 }, { 36597, 10, -4 }, { -12419, 10, -4 }, { 10573, 10, -4 }, { 13155, 10, -4 }, { 2151, 10, -3 }, { -2548, 10, -4 }, { 2743, 10, -4 }, { 5944, 10, -4 }, { -484, 10, -3 }, { 18982, 10, -4 }, { 26272, 10, -4 }, { -2072, 10, -4 }, { 8961, 10, -4 }, { -12054, 10, -4 }, { -2713, 10, -4 }, { 473, 10, -4 }, { -16848, 10, -4 }, { -17365, 10, -4 }, { -10696, 10, -4 }, { 3752, 10, -4 }, { -23342, 10, -4 }, { -18585, 10, -4 }, { -4135, 10, -4 }, { -15304, 10, -4 }, { -1119, 10, -3 }, { 27391, 10, -4 }, { 29057, 10, -4 }, { 1951, 10, -4 }, { 8929, 10, -4 }, { 19354, 10, -4 }, { 601, 10, -4 }, { -13699, 10, -4 }, { -14308, 10, -4 }, { -28301, 10, -4 }, { -13367, 10, -4 }, { 12416, 10, -4 }, { -27285, 10, -4 }, { -1586, 10, -4 }, { -3351, 10, -3 }, { -17564, 10, -4 }, { -23819, 10, -4 }, { -21447, 10, -4 } }, z { { -7676, 10, -4 }, { 6811, 10, -4 }, { 4775, 10, -4 }, { 442, 10, -4 }, { -1654, 10, -4 }, { -17089, 10, -4 }, { 458, 10, -4 }, { -1679, 10, -4 }, { 1491, 10, -4 }, { 1573, 10, -4 }, { -2911, 10, -4 }, { 4736, 10, -4 }, { 3709, 10, -4 }, { 3627, 10, -4 }, { -267, 10, -3 }, { 8257, 10, -4 }, { -3111, 10, -4 }, { 6767, 10, -4 }, { -15248, 10, -4 }, { -3312, 10, -4 }, { -6004, 10, -4 }, { 18553, 10, -4 }, { -11643, 10, -4 }, { 4832, 10, -4 }, { 17838, 10, -4 }, { -1183, 10, -3 }, { 4645, 10, -4 }, { -3686, 10, -4 }, { 804, 10, -4 }, { 453, 10, -3 }, { -4325, 10, -4 }, { 18126, 10, -4 }, { -13058, 10, -4 }, { -728, 10, -4 }, { -24358, 10, -4 }, { 27973, 10, -4 }, { 18133, 10, -4 }, { 18785, 10, -4 }, { -18012, 10, -4 }, { 1138, 10, -3 }, { -1831, 10, -3 }, { 1099, 10, -3 }, { 17036, 10, -4 }, { 24446, 10, -4 }, { 22019, 10, -4 }, { -3828, 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 "036DBDC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1060442, 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 { 35559, 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 { "10 15 12103844579653288879", "10411042 1 18339644443437804340", "10670039 82 15792004541940122573", "10693767 8 18341604936899615807", "11991303 11 16371012948991501555", "12166972 35 18113622274284093060", "12236239 1 18059580226435061281", "12342043 65 17058376878185972982", "12403260 363 18410856564309927033", "12422481 6 17060619979941719821", "12616971 3 18201998867784247085", "13533116 47 18343301508804966896", "13540713 5 18270139945132709776", "1361 2 18342740714972828158", "1361 4 18196370549366494871", "13782708 43 18113898295258901315", "13862211 1 18408601439916754491", "14068700 675 18341332214660039920", "14150023 79 18193554695877507308", "14347332 77 18410572864772161709", "146900 427 8574717883774138687", "15183329 4 18334858324861251663", "15419008 42 17629486289980167685", "15475509 35 14619975728856898100", "17349148 13 18130517382867618377", "18222031 100 18341618096726460896", "1979834 28 16845300431561853820", "20028762 73 18273215296313797943", "21267235 1 18411705361178519465", "21279426 13 18187084009628203523", "21521239 73 18339354279953114111", "21781051 124 17531259387135004963", "21814621 53 16558191471518937163", "22393880 68 18261943086458517733", "2303208 19 17676774279456499993", "23522609 53 18120969211382695525", "23559900 14 18337110180224363600", "23569943 247 18053672382022529419", "3004659 81 18272094932360999189", "3383291 50 18335417958778538186", "4073 2 18044940322840784265", "465052 167 18272374169865223708", "484989 97 18041852825655635963", "5104073 3 18059579161098348193", "5718773 13 18270117886644433590", "57527293 21 13398622836418467708", "59682541 52 14562525138171676034", "6138700 20 18337112263315338819", "7970288 3 18341049606170659414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54227, 10, -2 }, { 1797, 10, -2 }, { 312, 10, -2 }, { 127, 10, -2 }, { 1845, 10, -2 }, { 193, 10, -2 }, { 1, 10, -2 }, { -1341, 10, -2 }, { 247, 10, -2 }, { -314, 10, -2 }, { -13, 10, -2 }, { -95, 10, -2 }, { -85, 10, -2 }, { -69, 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 { 1200091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2938, 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, 28, 9, 17, 45, 40, 22, 19, 26, 11, 46, 49, 53, 16, 15, 52, 21, 14, 18, 34, 41, 37, 54, 42, 10, 47, 36, 4, 51, 27, 35, 33, 44, 30, 25, 12, 50, 23, 8, 31, 6, 7, 20, 39, 43, 48, 2, 24, 13, 3, 5, 32, 38, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 0.16", "16 -0.15", "17 0.42", "18 -0.14", "19 0.16", "2 -0.36", "20 -0.14", "21 0.5", "22 0.14", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "39 0.15", "4 -0.31", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 -0.31", "6 -0.62", "9 0.31" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 6 acceptor", "6 20 23 24 26 27 28 rings", "6 4 5 7 8 9 15 rings", "6 6 11 16 18 19 21 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 28, 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 } } }