PC-Compounds ::= { { id { id cid 70679879 }, 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, 51 }, element { s, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 20, 23, 16, 5, 14, 16, 10, 19, 46, 6, 8, 9, 7, 12, 24, 10, 17, 25, 11, 26, 27, 13, 28, 29, 11, 30, 31, 32, 15, 33, 34, 14, 35, 36, 37, 38, 18, 39, 40, 18, 41, 42, 43, 44, 45, 20, 47, 48, 21, 22, 49, 23, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 8, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 7, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 17, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 11, bottom 7, below 30, 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, 51 }, conformers { { x { { -49485, 10, -4 }, { 54605, 10, -4 }, { 35199, 10, -4 }, { -22218, 10, -4 }, { 20564, 10, -4 }, { 15101, 10, -4 }, { 287, 10, -4 }, { 12237, 10, -4 }, { 19872, 10, -4 }, { -8357, 10, -4 }, { -2186, 10, -4 }, { 16297, 10, -4 }, { 3115, 10, -3 }, { 42066, 10, -4 }, { 30332, 10, -4 }, { 42586, 10, -4 }, { -6427, 10, -4 }, { 3552, 10, -3 }, { -3106, 10, -3 }, { -45386, 10, -4 }, { -56375, 10, -4 }, { -68318, 10, -4 }, { -66002, 10, -4 }, { 21108, 10, -4 }, { 103, 10, -3 }, { 11963, 10, -4 }, { 17022, 10, -4 }, { 10314, 10, -4 }, { 21855, 10, -4 }, { -8637, 10, -4 }, { -8024, 10, -4 }, { -2563, 10, -4 }, { 12945, 10, -4 }, { 9633, 10, -4 }, { 34111, 10, -4 }, { 28271, 10, -4 }, { 47459, 10, -4 }, { 493, 10, -2 }, { 3713, 10, -3 }, { 29934, 10, -4 }, { -9126, 10, -4 }, { 187, 10, -4 }, { -15573, 10, -4 }, { 42948, 10, -4 }, { 27745, 10, -4 }, { -22877, 10, -4 }, { -28264, 10, -4 }, { -30567, 10, -4 }, { -55923, 10, -4 }, { -7811, 10, -3 }, { -7322, 10, -3 } }, y { { -10535, 10, -4 }, { -4691, 10, -4 }, { 4829, 10, -4 }, { -1025, 10, -4 }, { 572, 10, -3 }, { -5072, 10, -4 }, { -1531, 10, -4 }, { 6298, 10, -4 }, { 19732, 10, -4 }, { 3741, 10, -4 }, { 1309, 10, -4 }, { -1982, 10, -3 }, { 27779, 10, -4 }, { 17424, 10, -4 }, { -24597, 10, -4 }, { -5584, 10, -4 }, { -12415, 10, -4 }, { -18624, 10, -4 }, { 8757, 10, -4 }, { 4124, 10, -4 }, { 1021, 10, -3 }, { 2741, 10, -4 }, { -8769, 10, -4 }, { -4399, 10, -4 }, { 6953, 10, -4 }, { 16598, 10, -4 }, { 639, 10, -4 }, { 24899, 10, -4 }, { 18756, 10, -4 }, { 14633, 10, -4 }, { 619, 10, -3 }, { -9367, 10, -4 }, { -26266, 10, -4 }, { -22041, 10, -4 }, { 36362, 10, -4 }, { 31451, 10, -4 }, { 16227, 10, -4 }, { 19826, 10, -4 }, { -22608, 10, -4 }, { -35499, 10, -4 }, { -21204, 10, -4 }, { -15603, 10, -4 }, { -8594, 10, -4 }, { -25494, 10, -4 }, { -17502, 10, -4 }, { -9956, 10, -4 }, { 10949, 10, -4 }, { 1822, 10, -3 }, { 1957, 10, -3 }, { 566, 10, -3 }, { -16226, 10, -4 } }, z { { 11019, 10, -4 }, { 10249, 10, -4 }, { 2196, 10, -4 }, { -2976, 10, -4 }, { -808, 10, -4 }, { -10722, 10, -4 }, { -14756, 10, -4 }, { 12254, 10, -4 }, { -7871, 10, -4 }, { -2857, 10, -4 }, { 10942, 10, -4 }, { -623, 10, -3 }, { -1671, 10, -4 }, { -539, 10, -4 }, { -2867, 10, -4 }, { 7531, 10, -4 }, { -23286, 10, -4 }, { 10028, 10, -4 }, { 3147, 10, -4 }, { 3174, 10, -4 }, { -248, 10, -3 }, { -34, 10, -3 }, { 6864, 10, -4 }, { -19921, 10, -4 }, { -21734, 10, -4 }, { 16043, 10, -4 }, { 20309, 10, -4 }, { -6716, 10, -4 }, { -18627, 10, -4 }, { -4255, 10, -4 }, { 18836, 10, -4 }, { 13383, 10, -4 }, { -14443, 10, -4 }, { 2141, 10, -4 }, { -7765, 10, -4 }, { 8242, 10, -4 }, { -10006, 10, -4 }, { 7314, 10, -4 }, { -1124, 10, -3 }, { -1671, 10, -4 }, { -17344, 10, -4 }, { -31416, 10, -4 }, { -27959, 10, -4 }, { 1429, 10, -3 }, { 17612, 10, -4 }, { 1897, 10, -4 }, { 13516, 10, -4 }, { -2395, 10, -4 }, { -79, 10, -2 }, { -3905, 10, -4 }, { 9886, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367D4700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 673533, 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 { 35585, 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 { "11045977 3 18186524323438067683", "11595378 159 15697727995564335755", "11646440 116 15554450729906703819", "11724838 91 18130498704165812863", "11796584 16 18186802461689744579", "12107183 9 17834961867458261065", "12236239 1 17988916786732766702", "12592029 89 18342462542935971232", "12633257 1 18040986363321712882", "12730499 353 18337681922007533793", "13533116 47 18259985955212144955", "13583140 156 18266467675295229457", "14341114 176 18334861619143066953", "14863182 85 16988566758170033942", "14955137 171 18272370850414692082", "15475509 35 16661187184491391088", "15788980 27 17386011672096518985", "15849732 13 18344145891465465972", "16945 1 18190436365089141078", "17844677 252 18333736789073685489", "17980427 23 17345165970550477456", "1813 80 16081089277271012479", "18785283 64 18260267499225109708", "19377110 9 17774734095327951411", "19784866 9 18273494580803790194", "20157964 124 18411419505994556453", "20645477 70 18408606941701262811", "21267235 1 18340489963726703226", "21859007 373 17459175301981239029", "22149856 69 16988299629339237027", "23557571 272 16008740278360401191", "23558518 356 17197955776757393325", "23559900 14 18334861606310763307", "23622692 88 18343861108905047190", "239999 70 18341901757530685350", "25147074 1 17988348373328036719", "3009799 131 11674885489664409334", "314173 85 15068336830872321221", "3286 77 17894911780857764742", "3472631 163 16056584513309854904", "4073 2 17749678484246506707", "42630746 31 18342740706403420846", "4340502 62 18411138047575632099", "465052 167 18408323259591591722", "7495541 125 18186242826770183889", "8272917 22 18411140238282921790", "8509985 295 17847057779057728121", "8988823 20 18259983764678700811", "960060 61 11169916104210982483", "9999458 23 18410577318610731636" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46135, 10, -2 }, { 1393, 10, -2 }, { 22, 10, -1 }, { 138, 10, -2 }, { 2347, 10, -2 }, { 13, 10, -2 }, { 47, 10, -2 }, { -7, 10, -2 }, { -418, 10, -2 }, { -3, 10, 0 }, { 24, 10, -2 }, { -18, 10, -2 }, { -47, 10, -2 }, { -1, 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 { 959333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 30, 16, 26, 8, 15, 22, 27, 11, 7, 29, 10, 28, 17, 14, 25, 5, 20, 31, 1, 12, 13, 21, 18, 6, 24, 9, 19, 23, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.08", "10 0.27", "14 0.3", "16 0.57", "18 0.06", "19 0.45", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.11", "3 -0.66", "4 -0.9", "46 0.36", "49 0.15", "5 0.3", "50 0.15", "51 0.15" } }, { 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 4 cation", "1 4 donor", "5 1 20 21 22 23 rings", "5 3 5 9 13 14 rings", "6 5 6 7 8 10 11 rings", "7 3 5 6 12 15 16 18 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }