PC-Compounds ::= { { id { id cid 6520650 }, 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 }, element { s, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 10, 14, 26, 26, 26, 23, 40, 23, 10, 15, 9, 10, 11, 12, 27, 28, 13, 29, 23, 30, 31, 16, 17, 15, 21, 22, 19, 32, 20, 33, 19, 20, 26, 34, 35, 24, 36, 25, 37, 25, 38, 39 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 11, rtop 13, rbottom 29, parity same, type planar } }, 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 }, conformers { { x { { 32023, 10, -4 }, { -63591, 10, -4 }, { -62966, 10, -4 }, { -63746, 10, -4 }, { 313, 10, -3 }, { -7133, 10, -4 }, { 27702, 10, -4 }, { 7927, 10, -4 }, { 2266, 10, -4 }, { 2211, 10, -3 }, { -745, 10, -4 }, { 5949, 10, -4 }, { -15432, 10, -4 }, { 45711, 10, -4 }, { 41404, 10, -4 }, { -22322, 10, -4 }, { -22163, 10, -4 }, { -43143, 10, -4 }, { -36256, 10, -4 }, { -36097, 10, -4 }, { 59282, 10, -4 }, { 51041, 10, -4 }, { -97, 10, -4 }, { 68614, 10, -4 }, { 6457, 10, -3 }, { -5804, 10, -3 }, { 5741, 10, -4 }, { -8641, 10, -4 }, { 3009, 10, -4 }, { 218, 10, -3 }, { 16789, 10, -4 }, { -17069, 10, -4 }, { -16787, 10, -4 }, { -41567, 10, -4 }, { -41374, 10, -4 }, { 62513, 10, -4 }, { 47992, 10, -4 }, { 7917, 10, -3 }, { 71971, 10, -4 }, { -847, 10, -4 } }, y { { 6545, 10, -4 }, { -10577, 10, -4 }, { 4598, 10, -4 }, { -16438, 10, -4 }, { 47062, 10, -4 }, { 39688, 10, -4 }, { -11618, 10, -4 }, { -241, 10, -4 }, { 13585, 10, -4 }, { -2774, 10, -4 }, { -10314, 10, -4 }, { 2404, 10, -3 }, { -9647, 10, -4 }, { -1906, 10, -4 }, { -11269, 10, -4 }, { -12362, 10, -4 }, { -6311, 10, -4 }, { -8383, 10, -4 }, { -11726, 10, -4 }, { -5675, 10, -4 }, { -363, 10, -4 }, { -1936, 10, -3 }, { 37515, 10, -4 }, { -8495, 10, -4 }, { -17876, 10, -4 }, { -7697, 10, -4 }, { 16847, 10, -4 }, { 1349, 10, -3 }, { -20286, 10, -4 }, { 20915, 10, -4 }, { 25373, 10, -4 }, { -14976, 10, -4 }, { -4173, 10, -4 }, { -13866, 10, -4 }, { -3057, 10, -4 }, { 6941, 10, -4 }, { -26721, 10, -4 }, { -7461, 10, -4 }, { -24114, 10, -4 }, { 55743, 10, -4 } }, z { { 11874, 10, -4 }, { 12168, 10, -4 }, { -3315, 10, -4 }, { -8772, 10, -4 }, { -11068, 10, -4 }, { 7782, 10, -4 }, { -5921, 10, -4 }, { 2268, 10, -4 }, { 5345, 10, -4 }, { 1729, 10, -4 }, { -269, 10, -4 }, { -5179, 10, -4 }, { -193, 10, -4 }, { 5666, 10, -4 }, { -3782, 10, -4 }, { 11537, 10, -4 }, { -11853, 10, -4 }, { -54, 10, -4 }, { 11606, 10, -4 }, { -11784, 10, -4 }, { 8924, 10, -4 }, { -10183, 10, -4 }, { -2005, 10, -4 }, { 2444, 10, -4 }, { -6988, 10, -4 }, { 23, 10, -4 }, { 15237, 10, -4 }, { 6369, 10, -4 }, { -254, 10, -3 }, { -14987, 10, -4 }, { -5853, 10, -4 }, { 20685, 10, -4 }, { -21054, 10, -4 }, { 20839, 10, -4 }, { -20916, 10, -4 }, { 16279, 10, -4 }, { -17567, 10, -4 }, { 4819, 10, -4 }, { -11927, 10, -4 }, { -882, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00637F4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586144, 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 { 35654, 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 { "102385 1 17687189003080613426", "10688039 33 18409730638849227060", "10940486 97 17987231316621842983", "11646440 116 18335709346533849731", "12166972 35 18202001083892296449", "12236239 1 17203610397703442371", "12516196 113 18409729573259533154", "12788726 201 18115300073462204960", "13383665 225 18266481849262897684", "13533116 47 16630529501568870878", "13590594 115 18409732863706057801", "13673619 4 17749113326880387039", "13685833 64 18343303673500216714", "14251764 18 16989124270652913026", "14347332 77 18265328405419542306", "14556957 393 18042991829760627484", "14840074 17 17988925582952688814", "14955137 171 18338238266396147179", "15021287 119 18342737464362651487", "15081414 286 18338791346557517880", "15131766 46 15695718252065982872", "15198563 99 18263363603509876996", "15849732 13 18060698403473734799", "16087824 20 18193839242035662869", "17492 89 18051692449965822247", "17980427 23 17560534949244528801", "18006028 8 18408885139855348790", "1813 80 18200607950724729196", "18365409 1 18048031879288519717", "19141452 34 17917988416812033878", "19301676 85 16325419117669946350", "20238998 120 18413669110680001392", "21033648 29 17917414429061057475", "21049683 118 8645916673743222900", "21236236 1 18272090431208899113", "21285901 2 18201164260980646230", "21304303 172 18271531901183429593", "21365058 113 18187652439738342173", "21641784 216 18263380139613754452", "21792961 116 18041550343682409838", "23175994 123 18335140916507827541", "23557571 272 18336542729794003972", "23559900 14 18265330788983681307", "23569943 247 18269837506341687987", "23845131 108 17405998353194825848", "249057 3 18341889719670895031", "283562 15 18336547093227510810", "3004659 81 17967254208922093710", "3103668 31 18188767220202189581", "314173 85 18410579478805071546", "34797466 226 17676214576504233494", "4073 2 18201152282349207250", "437815 12 18335419084554957749", "5104073 3 18057879148929604290", "513202 73 18196943175469712342", "5758199 1 8430319052116788335", "5969126 39 18340765949487257516", "59755656 215 18333731286714567050", "9971528 1 18342452694438993529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50038, 10, -2 }, { 162, 10, -1 }, { 343, 10, -2 }, { 116, 10, -2 }, { 11, 10, -1 }, { 703, 10, -2 }, { -4, 10, -2 }, { -1237, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { 85, 10, -2 }, { 24, 10, -2 }, { -6, 10, -2 }, { 98, 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 { 1077524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2796, 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 "2012.02.08" }, value ivec { 1, 7, 8, 13, 11, 3, 14, 19, 16, 21, 10, 12, 5, 17, 18, 15, 20, 4, 9, 2, 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 { "36", "1 -0.08", "10 0.33", "11 -0.18", "12 0.06", "13 0.03", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.66", "24 -0.15", "25 -0.15", "26 1.16", "29 0.15", "3 -0.34", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.5", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.14" } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 23 anion", "5 1 7 10 14 15 rings", "6 13 16 17 18 19 20 rings", "6 14 15 21 22 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }