PC-Compound ::= { id { id cid 30385673 }, 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 { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 2, 3, 6, 10, 13, 12, 13, 34, 20, 37, 25, 27, 9, 11, 28, 29, 13, 30, 31, 14, 15, 18, 19, 16, 17, 16, 32, 17, 33, 35, 36, 21, 38, 22, 39, 24, 25, 23, 40, 23, 41, 42, 26, 43, 44, 27, 45, 46 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, 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, 45, 46 }, conformers { { x { { -4713, 10, -3 }, { -51069, 10, -4 }, { -50417, 10, -4 }, { 17623, 10, -4 }, { 11644, 10, -4 }, { -53465, 10, -4 }, { -44994, 10, -4 }, { 44246, 10, -4 }, { 34697, 10, -4 }, { -29884, 10, -4 }, { 5853, 10, -3 }, { -2329, 10, -4 }, { 20363, 10, -4 }, { -23381, 10, -4 }, { -22609, 10, -4 }, { -9603, 10, -4 }, { -8832, 10, -4 }, { 66836, 10, -4 }, { 63582, 10, -4 }, { -48364, 10, -4 }, { 80197, 10, -4 }, { 76942, 10, -4 }, { 8525, 10, -3 }, { -4208, 10, -3 }, { -49558, 10, -4 }, { -37251, 10, -4 }, { -38944, 10, -4 }, { 41033, 10, -4 }, { 43402, 10, -4 }, { 37702, 10, -4 }, { 35021, 10, -4 }, { -28852, 10, -4 }, { -2743, 10, -3 }, { 15628, 10, -4 }, { -4658, 10, -4 }, { -3881, 10, -4 }, { -5535, 10, -3 }, { 63015, 10, -4 }, { 57207, 10, -4 }, { 86665, 10, -4 }, { 80876, 10, -4 }, { 95651, 10, -4 }, { -40879, 10, -4 }, { -54562, 10, -4 }, { -32312, 10, -4 }, { -35353, 10, -4 } }, y { { 16599, 10, -4 }, { 28965, 10, -4 }, { 14855, 10, -4 }, { -3725, 10, -4 }, { 10264, 10, -4 }, { 3395, 10, -4 }, { -27712, 10, -4 }, { -4234, 10, -4 }, { 382, 10, -3 }, { 14741, 10, -4 }, { -3577, 10, -4 }, { 1177, 10, -3 }, { 3014, 10, -4 }, { 20964, 10, -4 }, { 7034, 10, -4 }, { 19479, 10, -4 }, { 5549, 10, -4 }, { 6442, 10, -4 }, { -12978, 10, -4 }, { -9768, 10, -4 }, { 7059, 10, -4 }, { -12362, 10, -4 }, { -2343, 10, -4 }, { -17235, 10, -4 }, { -15408, 10, -4 }, { -29935, 10, -4 }, { -34674, 10, -4 }, { -14736, 10, -4 }, { -74, 10, -3 }, { 14366, 10, -4 }, { 17, 10, -4 }, { 26951, 10, -4 }, { 2169, 10, -4 }, { 15157, 10, -4 }, { 24365, 10, -4 }, { -535, 10, -4 }, { 5268, 10, -4 }, { 13838, 10, -4 }, { -20819, 10, -4 }, { 14863, 10, -4 }, { -19679, 10, -4 }, { -1863, 10, -4 }, { -13248, 10, -4 }, { -10287, 10, -4 }, { -35931, 10, -4 }, { -44517, 10, -4 } }, z { { -2019, 10, -4 }, { 463, 10, -3 }, { -16114, 10, -4 }, { -13164, 10, -4 }, { 4752, 10, -4 }, { 7059, 10, -4 }, { -11535, 10, -4 }, { -7208, 10, -4 }, { 1744, 10, -4 }, { -32, 10, -4 }, { -2971, 10, -4 }, { 3142, 10, -4 }, { -3273, 10, -4 }, { 10626, 10, -4 }, { -9101, 10, -4 }, { 12212, 10, -4 }, { -7513, 10, -4 }, { -7989, 10, -4 }, { 6008, 10, -4 }, { 4313, 10, -4 }, { -4028, 10, -4 }, { 997, 10, -3 }, { 4951, 10, -4 }, { 14217, 10, -4 }, { -8287, 10, -4 }, { 11259, 10, -4 }, { -165, 10, -3 }, { -751, 10, -3 }, { -1759, 10, -3 }, { 1973, 10, -4 }, { 12025, 10, -4 }, { 17853, 10, -4 }, { -1753, 10, -3 }, { 12737, 10, -4 }, { 20568, 10, -4 }, { -1495, 10, -3 }, { 16995, 10, -4 }, { -14975, 10, -4 }, { 10006, 10, -4 }, { -7931, 10, -4 }, { 16966, 10, -4 }, { 8037, 10, -4 }, { 24253, 10, -4 }, { -16432, 10, -4 }, { 18818, 10, -4 }, { -4468, 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 "01CFA60900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689421, 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 { 45691, 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 17917708011972606920", "10369192 42 13262394441406706489", "11135926 11 18335134237612545623", "11315181 36 18411418406124680757", "11524674 6 17775283863499785823", "12082328 90 16732986409817101481", "12596602 18 18408040702683731120", "12643181 29 18410290311721327171", "13631057 29 18410291445334503211", "14211702 104 18411987927874248990", "14251764 18 18259985981815248918", "14461889 52 18131632262743201046", "15021287 119 17095531694384517589", "15183329 4 16226040115885732754", "15352257 5 18411136948665365122", "1577012 14 17967822652471041892", "17093844 174 18412259523861273601", "17780758 139 18413109468040359855", "18927931 339 18202568388794888693", "19611394 137 18059859489297529186", "20771845 35 17057219345744644627", "21236236 1 18407761447329795682", "23081809 10 17822018601581448236", "23516275 137 17972334922857246770", "23559900 14 18411695512856160993", "249057 3 18259704489364030365", "2838139 119 10665221579659593854", "397830 11 17987788739716933384", "4015057 19 16516261746070977492", "4073 2 18271250426338041862", "4403749 210 18130779084136703758", "44802255 64 17385992933476116311", "4625314 4 18410858729632560916", "484985 159 18271234024201291807", "49967989 163 18189634881031934206", "58260988 114 16661511609346673105", "58902169 19 17748549238539119468", "6431902 208 18336267937169890010", "6441014 3 17904486551420538179", "68570916 9 18260834830282627796", "9862886 166 18412827988515519906", "9953998 17 18342742909595043377" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 2287, 10, -2 }, { 303, 10, -2 }, { 124, 10, -2 }, { 4999, 10, -2 }, { 175, 10, -2 }, { 1, 10, -2 }, { 569, 10, -2 }, { -76, 10, -2 }, { -722, 10, -2 }, { -48, 10, -2 }, { -76, 10, -2 }, { 11, 10, -2 }, { -67, 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 { 1115553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 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, 43, 58, 71, 9, 3, 89, 42, 137, 139, 57, 62, 91, 8, 30, 107, 25, 29, 105, 85, 122, 117, 95, 128, 90, 93, 106, 68, 150, 116, 141, 136, 121, 26, 12, 97, 151, 23, 108, 144, 51, 115, 135, 92, 114, 103, 82, 27, 109, 79, 22, 152, 66, 16, 64, 59, 145, 88, 125, 72, 101, 96, 148, 39, 70, 78, 143, 33, 17, 28, 100, 4, 102, 87, 155, 99, 45, 129, 2, 74, 50, 6, 112, 84, 110, 124, 111, 83, 53, 5, 104, 94, 153, 38, 13, 149, 142, 123, 77, 154, 49, 132, 63, 7, 147, 118, 47, 56, 37, 133, 80, 15, 18, 44, 14, 126, 40, 65, 146, 55, 156, 134, 34, 10, 21, 127, 140, 48, 75, 19, 131, 69, 119, 86, 31, 11, 73, 32, 24, 36, 113, 120, 61, 20, 76, 41, 52, 67, 35, 81, 46, 98, 138, 54, 130, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 1.45", "10 -0.01", "11 -0.14", "12 0.12", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.2", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.16", "3 -0.65", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.42", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "6 -0.76", "7 -0.62", "8 0.14", "9 0.06" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 10 12 14 15 16 17 rings", "6 11 18 19 21 22 23 rings", "6 7 20 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 2 } }