PC-Compounds ::= { { id { id cid 25146 }, 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 { cl, s, s, p, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 4, 10, 4, 5, 6, 20, 21, 13, 14, 10, 13, 14, 15, 24, 12, 13, 16, 14, 17, 25, 26, 18, 27, 19, 28, 19, 29, 30, 22, 31, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 9, bottom 15, below 24, 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 }, conformers { { x { { -16194, 10, -4 }, { 18465, 10, -4 }, { 25009, 10, -4 }, { 23735, 10, -4 }, { 13574, 10, -4 }, { 3743, 10, -3 }, { -9325, 10, -4 }, { -10567, 10, -4 }, { -6906, 10, -4 }, { 3207, 10, -4 }, { -21987, 10, -4 }, { -22367, 10, -4 }, { -12026, 10, -4 }, { -12656, 10, -4 }, { -1735, 10, -4 }, { -30058, 10, -4 }, { -30838, 10, -4 }, { -38727, 10, -4 }, { -39115, 10, -4 }, { 15839, 10, -4 }, { 49678, 10, -4 }, { 4981, 10, -4 }, { 60582, 10, -4 }, { 5523, 10, -4 }, { -4295, 10, -4 }, { 5931, 10, -4 }, { -29756, 10, -4 }, { -31129, 10, -4 }, { -4527, 10, -3 }, { -4595, 10, -3 }, { 25628, 10, -4 }, { 15634, 10, -4 }, { 48681, 10, -4 }, { 52244, 10, -4 }, { 6498, 10, -4 }, { -4875, 10, -4 }, { 4842, 10, -4 }, { 70194, 10, -4 }, { 6158, 10, -3 }, { 58133, 10, -4 } }, y { { -41946, 10, -4 }, { -16317, 10, -4 }, { 595, 10, -4 }, { 1402, 10, -4 }, { 13165, 10, -4 }, { 7117, 10, -4 }, { -10088, 10, -4 }, { -8169, 10, -4 }, { -12277, 10, -4 }, { -22513, 10, -4 }, { 2736, 10, -4 }, { 3319, 10, -4 }, { -7259, 10, -4 }, { -6294, 10, -4 }, { -35331, 10, -4 }, { 10696, 10, -4 }, { 11892, 10, -4 }, { 19458, 10, -4 }, { 2005, 10, -3 }, { 26669, 10, -4 }, { 137, 10, -4 }, { 35318, 10, -4 }, { 7639, 10, -4 }, { -24572, 10, -4 }, { -33984, 10, -4 }, { -43134, 10, -4 }, { 10249, 10, -4 }, { 12355, 10, -4 }, { 25923, 10, -4 }, { 26962, 10, -4 }, { 29892, 10, -4 }, { 27663, 10, -4 }, { -996, 10, -3 }, { -584, 10, -4 }, { 45845, 10, -4 }, { 32208, 10, -4 }, { 34288, 10, -4 }, { 2517, 10, -4 }, { 17813, 10, -4 }, { 856, 10, -3 } }, z { { -2643, 10, -4 }, { 6539, 10, -4 }, { -23588, 10, -4 }, { -4021, 10, -4 }, { 1048, 10, -4 }, { 2851, 10, -4 }, { 22804, 10, -4 }, { -23472, 10, -4 }, { -556, 10, -4 }, { -1263, 10, -4 }, { 7433, 10, -4 }, { -6421, 10, -4 }, { 1128, 10, -3 }, { -1163, 10, -3 }, { 5407, 10, -4 }, { 15299, 10, -4 }, { -13139, 10, -4 }, { 8709, 10, -4 }, { -5372, 10, -4 }, { -2641, 10, -4 }, { 1315, 10, -4 }, { 3399, 10, -4 }, { 8662, 10, -4 }, { -11769, 10, -4 }, { 15956, 10, -4 }, { 4843, 10, -4 }, { 26122, 10, -4 }, { -2396, 10, -3 }, { 14502, 10, -4 }, { -10235, 10, -4 }, { 1029, 10, -4 }, { -13527, 10, -4 }, { 5398, 10, -4 }, { -9291, 10, -4 }, { 857, 10, -4 }, { -212, 10, -4 }, { 143, 10, -2 }, { 7684, 10, -4 }, { 4735, 10, -4 }, { 19296, 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 "0000623A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 330009, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20389, 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 { "10382601 240 17912381830796138313", "104564 63 17765164868773535268", "12633257 1 18052847975886484466", "12788726 201 18049173455429716599", "15238133 3 18115322089507398540", "16945 1 17905892479115233675", "18219364 16 18335428958495250457", "20600515 1 18342465859099883120", "20905425 154 17691978059230024349", "21524375 3 18186523206841613499", "23558518 356 18047756180482508677", "3286 77 18042975461101833882", "350125 39 18264492964864154747", "474 4 18267581304322388163", "70251023 43 17696177481016211430", "7226269 152 18410853253438664008", "81228 2 17686074081384050587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45829, 10, -2 }, { 78, 10, -1 }, { 4, 10, 0 }, { 174, 10, -2 }, { 935, 10, -2 }, { 269, 10, -2 }, { 57, 10, -2 }, { -523, 10, -2 }, { -141, 10, -2 }, { -172, 10, -2 }, { -38, 10, -2 }, { -27, 10, -2 }, { 1, 10, -1 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 900201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2807, 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, 17, 31, 32, 21, 13, 5, 26, 8, 12, 10, 34, 23, 18, 27, 39, 9, 28, 33, 24, 37, 22, 25, 16, 29, 14, 30, 19, 4, 2, 40, 15, 7, 38, 35, 11, 36, 3, 41, 20, 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 -0.29", "10 0.53", "11 0.09", "12 0.09", "13 0.54", "14 0.54", "15 0.29", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 0.28", "21 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "4 1.47", "5 -0.55", "6 -0.55", "7 -0.57", "8 -0.57", "9 -0.42" } }, { 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 { 82, 10, -1 } }, { 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 { "4", "1 7 acceptor", "1 8 acceptor", "5 9 11 12 13 14 rings", "6 11 12 16 17 18 19 rings" } } }, count { heavy-atom 23, 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 } } }