PC-Compounds ::= { { id { id cid 45269905 }, 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 }, element { cl, cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 17, 13, 33, 13, 8, 12, 26, 7, 9, 13, 21, 8, 10, 11, 22, 23, 24, 14, 25, 15, 27, 16, 17, 15, 28, 29, 18, 19, 20, 30, 20, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 13, below 21, 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 }, conformers { { x { { 13881, 10, -4 }, { 20203, 10, -4 }, { -30411, 10, -4 }, { -27592, 10, -4 }, { 4287, 10, -4 }, { -22577, 10, -4 }, { -18511, 10, -4 }, { -5462, 10, -4 }, { -33543, 10, -4 }, { -2801, 10, -3 }, { -1912, 10, -4 }, { 18253, 10, -4 }, { -27068, 10, -4 }, { -2446, 10, -3 }, { -11412, 10, -4 }, { 23776, 10, -4 }, { 26574, 10, -4 }, { 37622, 10, -4 }, { 40418, 10, -4 }, { 45942, 10, -4 }, { -13917, 10, -4 }, { -43415, 10, -4 }, { -31224, 10, -4 }, { -3443, 10, -3 }, { -38316, 10, -4 }, { 83, 10, -3 }, { 8175, 10, -4 }, { -31866, 10, -4 }, { -8656, 10, -4 }, { 4209, 10, -3 }, { 47046, 10, -4 }, { 56723, 10, -4 }, { -33225, 10, -4 } }, y { { 13884, 10, -4 }, { -19434, 10, -4 }, { -29664, 10, -4 }, { -18, 10, -1 }, { -3303, 10, -4 }, { -6925, 10, -4 }, { 513, 10, -3 }, { 6601, 10, -4 }, { -4087, 10, -4 }, { 15012, 10, -4 }, { 17955, 10, -4 }, { -2722, 10, -4 }, { -18503, 10, -4 }, { 26367, 10, -4 }, { 27838, 10, -4 }, { 4938, 10, -4 }, { -9805, 10, -4 }, { 5515, 10, -4 }, { -9229, 10, -4 }, { -1569, 10, -4 }, { -10542, 10, -4 }, { -2823, 10, -4 }, { 4808, 10, -4 }, { -12508, 10, -4 }, { 14182, 10, -4 }, { -12765, 10, -4 }, { 19284, 10, -4 }, { 34042, 10, -4 }, { 36667, 10, -4 }, { 11436, 10, -4 }, { -14689, 10, -4 }, { -1121, 10, -4 }, { -36974, 10, -4 } }, z { { 21861, 10, -4 }, { -20919, 10, -4 }, { 7057, 10, -4 }, { -12169, 10, -4 }, { -1002, 10, -4 }, { 9019, 10, -4 }, { 1184, 10, -4 }, { -3519, 10, -4 }, { 1947, 10, -3 }, { -1397, 10, -4 }, { -10803, 10, -4 }, { 608, 10, -4 }, { 51, 10, -4 }, { -8682, 10, -4 }, { -13385, 10, -4 }, { 10873, 10, -4 }, { -806, 10, -3 }, { 12472, 10, -4 }, { -6462, 10, -4 }, { 3803, 10, -4 }, { 14715, 10, -4 }, { 14886, 10, -4 }, { 25431, 10, -4 }, { 26434, 10, -4 }, { 1893, 10, -4 }, { -2351, 10, -4 }, { -14625, 10, -4 }, { -10737, 10, -4 }, { -19078, 10, -4 }, { 20419, 10, -4 }, { -13129, 10, -4 }, { 5046, 10, -4 }, { 1152, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2C39100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 721173, 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 { 40654, 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 { "10366900 7 18201425944389464404", "11370993 144 17845386478381198706", "11552529 35 17489584618770486167", "12236239 1 16298395608601986228", "12363563 72 18042407005090399723", "12500047 106 18191298282619378780", "12553582 1 18115323287713453819", "12633257 1 17988649549330484642", "12670545 47 18343013376628784804", "12714826 92 18337684022314859840", "13083527 12 17974842079882351437", "13538477 17 17096090177587826644", "13583140 156 18120902128672471936", "13681431 1 17753331164795236429", "14289901 80 18259984868949266354", "15099037 37 18409724084401858422", "15669948 3 17894908469195587760", "16752209 62 17749940099299727705", "16945 1 17678188087573867149", "17357779 13 18268409391154663351", "1813 80 18189631586348062171", "18219364 16 17774990302632354928", "18927931 339 18186523185604355162", "19049666 15 17983579602556772164", "20600515 1 17753866588287388177", "20645477 70 17417242105713815846", "21452121 199 17973162021994053205", "22112679 90 17168436969164530572", "23402539 116 17530967960760818280", "23526113 38 17984975990824246468", "23557571 272 18410577254006834988", "23559900 14 18266177219953697110", "238 59 17628321953877859564", "3286 77 17631448041449982426", "6049 1 18343581837304769864", "633830 44 15937269785198778942", "7615 1 16515695415988304276", "7970288 3 17895766221515482451", "81228 2 18334853905529502821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39861, 10, -2 }, { 727, 10, -2 }, { 278, 10, -2 }, { 184, 10, -2 }, { 457, 10, -2 }, { 23, 10, -2 }, { -31, 10, -2 }, { 192, 10, -2 }, { -127, 10, -2 }, { -285, 10, -2 }, { 1, 10, 0 }, { 14, 10, -2 }, { -17, 10, -2 }, { 211, 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 { 833793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2264, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 33, 32, 36, 41, 34, 54, 25, 55, 26, 58, 57, 27, 14, 8, 52, 43, 10, 38, 51, 64, 48, 28, 13, 47, 56, 19, 11, 40, 30, 44, 17, 65, 42, 16, 2, 53, 49, 61, 31, 29, 35, 24, 7, 45, 20, 37, 12, 46, 21, 15, 39, 6, 23, 60, 4, 62, 59, 9, 3, 22, 5, 63, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.1", "13 0.66", "14 -0.15", "15 -0.15", "16 0.18", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "4 -0.57", "5 -0.6", "6 0.2", "7 -0.14", "8 0.1" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 9 hydrophobe", "3 3 4 13 anion", "6 12 16 17 18 19 20 rings", "6 7 8 10 11 14 15 rings" } } }, count { heavy-atom 20, 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 } } }