PC-Compounds ::= { { id { id cid 1830852 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 13, 17, 15, 18, 16, 19, 15, 16, 21, 12, 17, 32, 17, 21, 35, 11, 13, 14, 12, 15, 16, 29, 30, 31, 22, 33, 34, 23, 36, 37, 21, 24, 25, 38, 39, 40, 41, 42, 43, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 47, 48 }, conformers { { x { { 2289, 10, -3 }, { -1456, 10, -4 }, { -1799, 10, -4 }, { 49903, 10, -4 }, { 15094, 10, -4 }, { 59801, 10, -4 }, { -26928, 10, -4 }, { -184, 10, -3 }, { -22112, 10, -4 }, { 32162, 10, -4 }, { 17982, 10, -4 }, { 11706, 10, -4 }, { 36182, 10, -4 }, { 41508, 10, -4 }, { 10692, 10, -4 }, { 49384, 10, -4 }, { -8113, 10, -4 }, { -9592, 10, -4 }, { 62847, 10, -4 }, { -44932, 10, -4 }, { -30827, 10, -4 }, { -17919, 10, -4 }, { 6121, 10, -3 }, { -54619, 10, -4 }, { -48776, 10, -4 }, { -6815, 10, -3 }, { -62306, 10, -4 }, { -71993, 10, -4 }, { 36812, 10, -4 }, { 49989, 10, -4 }, { 4535, 10, -3 }, { -7994, 10, -4 }, { -3327, 10, -4 }, { -16155, 10, -4 }, { -26434, 10, -4 }, { 6871, 10, -3 }, { 67957, 10, -4 }, { -24143, 10, -4 }, { -11537, 10, -4 }, { -24409, 10, -4 }, { 7093, 10, -3 }, { 55194, 10, -4 }, { 55933, 10, -4 }, { -51827, 10, -4 }, { -41595, 10, -4 }, { -75693, 10, -4 }, { -65305, 10, -4 }, { -82527, 10, -4 } }, y { { 11254, 10, -4 }, { 24787, 10, -4 }, { -25842, 10, -4 }, { 19679, 10, -4 }, { -36677, 10, -4 }, { -998, 10, -4 }, { -6269, 10, -4 }, { 1772, 10, -4 }, { 12772, 10, -4 }, { -12703, 10, -4 }, { -13942, 10, -4 }, { -1682, 10, -4 }, { 46, 10, -3 }, { -2424, 10, -3 }, { -26365, 10, -4 }, { 586, 10, -3 }, { 12569, 10, -4 }, { -37853, 10, -4 }, { 25762, 10, -4 }, { 7431, 10, -4 }, { 3895, 10, -4 }, { -37976, 10, -4 }, { 40806, 10, -4 }, { -2541, 10, -4 }, { 20795, 10, -4 }, { 849, 10, -4 }, { 24186, 10, -4 }, { 14211, 10, -4 }, { -3343, 10, -3 }, { -22568, 10, -4 }, { -26069, 10, -4 }, { -5918, 10, -4 }, { -46801, 10, -4 }, { -37685, 10, -4 }, { 20523, 10, -4 }, { 22892, 10, -4 }, { 22336, 10, -4 }, { -28995, 10, -4 }, { -38057, 10, -4 }, { -46775, 10, -4 }, { 45785, 10, -4 }, { 43797, 10, -4 }, { 44344, 10, -4 }, { -13016, 10, -4 }, { 28924, 10, -4 }, { -6916, 10, -4 }, { 34596, 10, -4 }, { 16854, 10, -4 } }, z { { 718, 10, -4 }, { -16115, 10, -4 }, { 4838, 10, -4 }, { 2114, 10, -4 }, { -6245, 10, -4 }, { 1889, 10, -4 }, { 7766, 10, -4 }, { -61, 10, -3 }, { -5021, 10, -4 }, { 365, 10, -4 }, { -269, 10, -4 }, { -152, 10, -4 }, { 94, 10, -3 }, { 4, 10, -2 }, { -958, 10, -4 }, { 1662, 10, -4 }, { -6698, 10, -4 }, { 4502, 10, -4 }, { 2849, 10, -4 }, { 1815, 10, -4 }, { 1776, 10, -4 }, { -8139, 10, -4 }, { 3249, 10, -4 }, { 2952, 10, -4 }, { 721, 10, -4 }, { 2992, 10, -4 }, { 763, 10, -4 }, { 1899, 10, -4 }, { 4008, 10, -4 }, { 7107, 10, -4 }, { -9686, 10, -4 }, { 1886, 10, -4 }, { 5321, 10, -4 }, { 13263, 10, -4 }, { -9964, 10, -4 }, { -5947, 10, -4 }, { 11912, 10, -4 }, { -8788, 10, -4 }, { -17034, 10, -4 }, { -8425, 10, -4 }, { 3813, 10, -4 }, { 11895, 10, -4 }, { -5669, 10, -4 }, { 3767, 10, -4 }, { 189, 10, -4 }, { 3869, 10, -4 }, { -2, 10, -4 }, { 1949, 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 "001BEFC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80749, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40638, 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 { "10050765 1 18339642347668116474", "10165383 225 18411136970435944800", "10411042 1 17619068335655696270", "10493431 412 18410292532008383727", "10595046 47 18343300328485187993", "10835480 77 18264201427465612405", "10906281 52 17823440252350977549", "11578080 2 17416383563348034114", "12236239 1 18059573543223050101", "12596602 18 17988926622619493769", "12925494 130 18054501689258493368", "13402501 40 18261395499180802451", "1361 2 18407762525503568145", "14790565 3 18339927021667157128", "15400415 2 18411981351867400833", "15475509 35 16444177622578692706", "16992610 120 18189630487865830396", "19427546 62 18410576188913000018", "20642791 13 18193272125251379374", "20642791 178 17898578841368874844", "21197605 99 18410580595919354043", "21236236 1 18268989972049470358", "21521721 280 18412832378230553273", "22224240 67 18410007749701256609", "23559900 14 18409726262594466585", "239999 70 18128257774883069231", "335352 9 18338801109519290006", "34797466 226 17917718976349341885", "350125 39 18264489490763295262", "4073 2 18260271879943779563", "4340502 62 18411981347445521292", "5104073 3 18189624843745195905", "5171179 24 17269746197964605305", "5486654 2 18411705378511583908", "6004065 56 18336262427528195741", "621550 34 18261388880414803036", "6327066 14 18411135874306018100", "7399639 24 18042398054220286653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54462, 10, -2 }, { 1696, 10, -2 }, { 478, 10, -2 }, { 83, 10, -2 }, { 981, 10, -2 }, { 275, 10, -2 }, { -21, 10, -2 }, { -1624, 10, -2 }, { 341, 10, -2 }, { -393, 10, -2 }, { -46, 10, -2 }, { 12, 10, -2 }, { -16, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1119849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 10, 5, 12, 11, 6, 16, 4, 15, 19, 20, 18, 7, 2, 13, 17, 14, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.18", "11 -0.09", "12 0.1", "13 -0.05", "14 0.18", "15 0.81", "16 0.81", "17 0.5", "18 0.28", "19 0.28", "2 -0.38", "20 0.09", "21 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.43", "32 0.37", "35 0.37", "4 -0.43", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 11, 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 { "8", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 20 24 25 26 27 28 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 14 } } }