PC-Compounds ::= { { id { id cid 65013 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 14, 18, 10, 13, 8, 13, 14, 10, 13, 34, 7, 8, 10, 11, 12, 23, 9, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 17, 19, 35, 20, 36, 22, 37, 38, 21, 39, 21, 40, 41, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 44 }, conformers { { x { { -21376, 10, -4 }, { -13269, 10, -4 }, { -3122, 10, -3 }, { -13029, 10, -4 }, { -21969, 10, -4 }, { -2979, 10, -4 }, { 7158, 10, -4 }, { -3504, 10, -4 }, { 6043, 10, -4 }, { -13029, 10, -4 }, { 211, 10, -4 }, { 15227, 10, -4 }, { -22636, 10, -4 }, { -12951, 10, -4 }, { 18507, 10, -4 }, { 20095, 10, -4 }, { 28427, 10, -4 }, { -22008, 10, -4 }, { 31703, 10, -4 }, { 40034, 10, -4 }, { 41672, 10, -4 }, { -31107, 10, -4 }, { 14397, 10, -4 }, { 8853, 10, -4 }, { 1346, 10, -4 }, { 77, 10, -2 }, { -6697, 10, -4 }, { -5275, 10, -4 }, { 23846, 10, -4 }, { 9675, 10, -4 }, { 19172, 10, -4 }, { -17193, 10, -4 }, { -2924, 10, -4 }, { -28862, 10, -4 }, { 1278, 10, -3 }, { 27235, 10, -4 }, { -11975, 10, -4 }, { -25939, 10, -4 }, { 32982, 10, -4 }, { 47796, 10, -4 }, { 50708, 10, -4 }, { -31818, 10, -4 }, { -41155, 10, -4 }, { -2738, 10, -3 } }, y { { -22786, 10, -4 }, { 37261, 10, -4 }, { -129, 10, -3 }, { -3115, 10, -4 }, { 17783, 10, -4 }, { 16847, 10, -4 }, { 2484, 10, -3 }, { 3365, 10, -4 }, { -5445, 10, -4 }, { 24996, 10, -4 }, { 33065, 10, -4 }, { 33753, 10, -4 }, { 3954, 10, -4 }, { -17741, 10, -4 }, { -8391, 10, -4 }, { -3128, 10, -4 }, { -16378, 10, -4 }, { -36981, 10, -4 }, { -5874, 10, -4 }, { -19124, 10, -4 }, { -13871, 10, -4 }, { -41739, 10, -4 }, { 18381, 10, -4 }, { -635, 10, -4 }, { -14737, 10, -4 }, { 37033, 10, -4 }, { 26925, 10, -4 }, { 41729, 10, -4 }, { 37884, 10, -4 }, { 42333, 10, -4 }, { 28112, 10, -4 }, { -20721, 10, -4 }, { -22075, 10, -4 }, { 23128, 10, -4 }, { 3091, 10, -4 }, { -20514, 10, -4 }, { -41158, 10, -4 }, { -40326, 10, -4 }, { -1802, 10, -4 }, { -25352, 10, -4 }, { -16013, 10, -4 }, { -52651, 10, -4 }, { -3755, 10, -3 }, { -38374, 10, -4 } }, z { { -4932, 10, -4 }, { 253, 10, -3 }, { 19233, 10, -4 }, { 4671, 10, -4 }, { 10888, 10, -4 }, { -4177, 10, -4 }, { -11909, 10, -4 }, { -3344, 10, -4 }, { -11114, 10, -4 }, { 3264, 10, -4 }, { -22688, 10, -4 }, { -2541, 10, -4 }, { 12091, 10, -4 }, { 532, 10, -3 }, { -3353, 10, -4 }, { 9434, 10, -4 }, { -8972, 10, -4 }, { -4642, 10, -4 }, { 16666, 10, -4 }, { -1739, 10, -4 }, { 11079, 10, -4 }, { -15766, 10, -4 }, { -16937, 10, -4 }, { -2056, 10, -3 }, { -14515, 10, -4 }, { -29652, 10, -4 }, { -28579, 10, -4 }, { -18904, 10, -4 }, { -7921, 10, -4 }, { 1343, 10, -4 }, { 598, 10, -3 }, { 14991, 10, -4 }, { 4989, 10, -4 }, { 16104, 10, -4 }, { 1446, 10, -3 }, { -18949, 10, -4 }, { -6045, 10, -4 }, { 5024, 10, -4 }, { 26654, 10, -4 }, { -6087, 10, -4 }, { 16711, 10, -4 }, { -1584, 10, -3 }, { -14587, 10, -4 }, { -25498, 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 "0000FDF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 596411, 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 { 35522, 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 { "11265709 11 18268707388739420015", "11578080 2 17167863075587155188", "12553582 1 18335714857230467894", "13004483 165 18269250495828032158", "13083527 12 18050548936028190450", "13140716 1 18337964488022066779", "13294875 104 16472041844990880483", "133893 2 17753612643670885524", "13681431 1 18046336702476281806", "16945 1 18342462504059862440", "19049666 15 17187286764851802758", "20028762 73 18199188387446890517", "20600515 1 18343301461449010845", "21033648 29 17914893141018320504", "21421861 104 17906468958242323467", "21452121 199 18124020493102767954", "22112679 90 18338531840158736467", "22393880 68 16615885449679985479", "23419403 2 17476026613949868175", "23598288 3 17751637637937087542", "257057 1 18268140045070877947", "2748010 2 17834416526591086871", "350125 39 16315570796119049056", "394222 165 16817403897351301153", "404807 78 15161195354905004806", "5265222 85 17690587203461183366", "6442390 28 17910111313419901305", "81228 2 18410283688359867994", "90316 7 17534357638734386244", "9925002 15 18339934804184359685", "9981440 41 17255932617263826312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 552, 10, -2 }, { 533, 10, -2 }, { 168, 10, -2 }, { 46, 10, -2 }, { 21, 10, -1 }, { 1, 10, -1 }, { -726, 10, -2 }, { -72, 10, -2 }, { 81, 10, -2 }, { 191, 10, -2 }, { 3, 10, -1 }, { 39, 10, -2 }, { -241, 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 { 888551, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 12, 7, 4, 13, 3, 8, 9, 11, 5, 2, 10, 6 } } } } }, 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 -0.56", "10 0.62", "13 0.69", "14 0.58", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "39 0.15", "4 -0.47", "40 0.15", "41 0.15", "5 -0.49", "6 -0.12", "7 0.14", "8 -0.03", "9 0.28" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 11 12 hydrophobe", "6 15 16 17 19 20 21 rings", "6 4 5 6 8 10 13 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 3 } } }