PC-Compounds ::= { { id { id cid 64543489 }, 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 }, element { s, o, o, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 12, 17, 20, 18, 21, 6, 7, 23, 8, 11, 8, 9, 22, 10, 24, 25, 12, 26, 27, 28, 14, 29, 30, 13, 31, 15, 16, 32, 33, 34, 17, 35, 19, 36, 18, 19, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 9, below 22, parity any, 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 }, conformers { { x { { 6681, 10, -4 }, { -31846, 10, -4 }, { -51583, 10, -4 }, { 39203, 10, -4 }, { 11586, 10, -4 }, { 35971, 10, -4 }, { 45895, 10, -4 }, { 23473, 10, -4 }, { 34668, 10, -4 }, { 49123, 10, -4 }, { 2054, 10, -4 }, { 22803, 10, -4 }, { -11774, 10, -4 }, { 55924, 10, -4 }, { -15231, 10, -4 }, { -21681, 10, -4 }, { -28592, 10, -4 }, { -38499, 10, -4 }, { -35042, 10, -4 }, { -32056, 10, -4 }, { -61078, 10, -4 }, { 44306, 10, -4 }, { 45355, 10, -4 }, { 55208, 10, -4 }, { 39516, 10, -4 }, { 26715, 10, -4 }, { 44022, 10, -4 }, { 32244, 10, -4 }, { 39923, 10, -4 }, { 55686, 10, -4 }, { 30726, 10, -4 }, { 65335, 10, -4 }, { 49489, 10, -4 }, { 58161, 10, -4 }, { -7628, 10, -4 }, { -19694, 10, -4 }, { -42206, 10, -4 }, { -34888, 10, -4 }, { -3942, 10, -3 }, { -22136, 10, -4 }, { -59425, 10, -4 }, { -61364, 10, -4 }, { -70952, 10, -4 } }, y { { 23059, 10, -4 }, { -21046, 10, -4 }, { -4716, 10, -4 }, { -529, 10, -3 }, { 6432, 10, -4 }, { 8795, 10, -4 }, { -7515, 10, -4 }, { 12654, 10, -4 }, { 11871, 10, -4 }, { -22329, 10, -4 }, { 11135, 10, -4 }, { 21967, 10, -4 }, { 7012, 10, -4 }, { -24951, 10, -4 }, { -5159, 10, -4 }, { 15206, 10, -4 }, { -9138, 10, -4 }, { -944, 10, -4 }, { 11229, 10, -4 }, { -32508, 10, -4 }, { 4237, 10, -4 }, { 15008, 10, -4 }, { -8446, 10, -4 }, { -1737, 10, -4 }, { -4308, 10, -4 }, { 595, 10, -3 }, { 977, 10, -3 }, { 22442, 10, -4 }, { -28275, 10, -4 }, { -25763, 10, -4 }, { 27994, 10, -4 }, { -19411, 10, -4 }, { -2197, 10, -3 }, { -3561, 10, -3 }, { -11679, 10, -4 }, { 24905, 10, -4 }, { 18118, 10, -4 }, { -41181, 10, -4 }, { -31248, 10, -4 }, { -34297, 10, -4 }, { 551, 10, -3 }, { 13796, 10, -4 }, { -351, 10, -4 } }, z { { 13365, 10, -4 }, { -10643, 10, -4 }, { 147, 10, -4 }, { -8406, 10, -4 }, { -5811, 10, -4 }, { -10191, 10, -4 }, { 4355, 10, -4 }, { -2531, 10, -4 }, { -25125, 10, -4 }, { 6133, 10, -4 }, { 1925, 10, -4 }, { 7618, 10, -4 }, { 1448, 10, -4 }, { 19482, 10, -4 }, { -4423, 10, -4 }, { 6861, 10, -4 }, { -488, 10, -3 }, { 531, 10, -4 }, { 6401, 10, -4 }, { -2155, 10, -4 }, { 5901, 10, -4 }, { -6619, 10, -4 }, { -15906, 10, -4 }, { 4846, 10, -4 }, { 12674, 10, -4 }, { -29805, 10, -4 }, { -30434, 10, -4 }, { -26711, 10, -4 }, { 5588, 10, -4 }, { -1956, 10, -4 }, { 11825, 10, -4 }, { 20247, 10, -4 }, { 27821, 10, -4 }, { 20564, 10, -4 }, { -8671, 10, -4 }, { 1132, 10, -3 }, { 10744, 10, -4 }, { -818, 10, -3 }, { 5845, 10, -4 }, { 2113, 10, -4 }, { 16654, 10, -4 }, { 561, 10, -4 }, { 4729, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D8DB0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 539889, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18410293579816990514", "11405975 8 18201441445184716697", "11578080 2 18263343855561764956", "11796584 16 18341905116352898958", "12633257 1 18131361816577432957", "13533116 47 18333170566048904872", "14178342 30 17629772179998290640", "14480069 147 17894919554480384083", "14528608 73 8430305840533479378", "15250474 111 18338512062050973830", "15342168 16 11743542294274296360", "17804303 29 18130798905563976221", "17857418 61 18413103965707374703", "1813 80 17749946657946975360", "20281475 54 18410011082506155716", "20369508 70 18272371983996323608", "20567600 234 14979659018725897002", "20626108 58 18408597068262337752", "20645477 70 17274549835612979693", "21859007 373 18265879273382520721", "221490 88 17914625096372805357", "23253445 4 15482662468840850816", "23366157 5 18196368354047700688", "23557571 272 17417540099124326664", "23559900 14 17917155012483113900", "3004659 81 18338527361061319454", "312425 83 17168415060525772134", "314173 41 18059589021715895140", "335352 9 18202007629549432621", "3411729 13 17631442536083254792", "3472631 163 9222644732105621282", "351380 3 18115869612312748146", "3680242 22 18339368469755167306", "3729539 64 15792569626597993274", "4073 2 18193277622735243152", "46194498 28 16370732534755024934", "463206 1 18408039615466843778", "5104073 3 17916589868396964915", "5281201 14 16950002521865903380", "559249 180 18263076613599160129", "5902787 121 18131072653789019748", "633830 44 16515402984165256781", "6823239 73 17417268618710665788", "9709674 26 17843685710566904493", "9841814 1 18060144271188645744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 1267, 10, -2 }, { 297, 10, -2 }, { 149, 10, -2 }, { 52, 10, -2 }, { 193, 10, -2 }, { -41, 10, -2 }, { 755, 10, -2 }, { 219, 10, -2 }, { -132, 10, -2 }, { 79, 10, -2 }, { -225, 10, -2 }, { -17, 10, -2 }, { -285, 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 { 845527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2445, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 16, 34, 22, 75, 38, 4, 21, 32, 66, 72, 8, 82, 81, 30, 11, 60, 68, 71, 78, 77, 53, 80, 36, 49, 73, 67, 37, 2, 25, 65, 55, 17, 47, 74, 20, 42, 79, 61, 39, 59, 52, 5, 76, 10, 45, 29, 24, 15, 63, 33, 69, 12, 70, 35, 54, 9, 40, 64, 7, 50, 14, 27, 6, 56, 83, 48, 58, 46, 18, 3, 28, 19, 13, 44, 51, 43, 62, 26, 57, 41, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "11 0.33", "12 -0.11", "13 0.05", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "23 0.36", "3 -0.36", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.9", "5 -0.57", "6 0.45", "7 0.27", "8 0.05" } }, { 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 { 7, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 8 11 12 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }