PC-Compounds ::= { { id { id cid 15051730 }, 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 }, element { o, o, o, o, o, n, n, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 7, 10, 10, 29, 15, 32, 16, 33, 20, 8, 9, 23, 11, 14, 9, 10, 21, 11, 22, 12, 24, 25, 13, 15, 26, 14, 16, 17, 27, 28, 19, 18, 30, 19, 20, 31, 34 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 2, bottom 8, below 12, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 15, below 26, 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 }, conformers { { x { { 17209, 10, -4 }, { 34685, 10, -4 }, { 10658, 10, -4 }, { -11893, 10, -4 }, { -45252, 10, -4 }, { 29287, 10, -4 }, { 554, 10, -3 }, { 21124, 10, -4 }, { 22693, 10, -4 }, { 21545, 10, -4 }, { 9065, 10, -4 }, { 11283, 10, -4 }, { -3077, 10, -4 }, { -546, 10, -3 }, { 13185, 10, -4 }, { -1381, 10, -3 }, { -18455, 10, -4 }, { -29047, 10, -4 }, { -26736, 10, -4 }, { -42545, 10, -4 }, { 12801, 10, -4 }, { 30003, 10, -4 }, { 39149, 10, -4 }, { 1811, 10, -4 }, { 9222, 10, -4 }, { 13221, 10, -4 }, { 632, 10, -3 }, { 23278, 10, -4 }, { 35014, 10, -4 }, { -20176, 10, -4 }, { -34974, 10, -4 }, { 1037, 10, -4 }, { -2476, 10, -4 }, { -50521, 10, -4 } }, y { { -3439, 10, -4 }, { 7549, 10, -4 }, { 21073, 10, -4 }, { 27135, 10, -4 }, { -18348, 10, -4 }, { -19537, 10, -4 }, { -11148, 10, -4 }, { -8788, 10, -4 }, { -22237, 10, -4 }, { 2154, 10, -4 }, { -24058, 10, -4 }, { 13593, 10, -4 }, { 8279, 10, -4 }, { -4144, 10, -4 }, { 2552, 10, -3 }, { 15303, 10, -4 }, { -9309, 10, -4 }, { -2162, 10, -4 }, { 10105, 10, -4 }, { -7544, 10, -4 }, { -7495, 10, -4 }, { -23204, 10, -4 }, { -17413, 10, -4 }, { -26982, 10, -4 }, { -31933, 10, -4 }, { 16926, 10, -4 }, { 33763, 10, -4 }, { 29693, 10, -4 }, { 13377, 10, -4 }, { -18884, 10, -4 }, { 15658, 10, -4 }, { 20323, 10, -4 }, { 29119, 10, -4 }, { -146, 10, -3 } }, z { { 12491, 10, -4 }, { 617, 10, -4 }, { 19256, 10, -4 }, { -14322, 10, -4 }, { 5041, 10, -4 }, { -15115, 10, -4 }, { 9631, 10, -4 }, { -10743, 10, -4 }, { -2759, 10, -4 }, { -304, 10, -4 }, { 2962, 10, -4 }, { -3424, 10, -4 }, { -2207, 10, -4 }, { 4191, 10, -4 }, { 6095, 10, -4 }, { -7831, 10, -4 }, { 4704, 10, -4 }, { -892, 10, -4 }, { -7115, 10, -4 }, { -275, 10, -4 }, { -17591, 10, -4 }, { 5244, 10, -4 }, { -13688, 10, -4 }, { -473, 10, -3 }, { 10571, 10, -4 }, { -137, 10, -2 }, { 3917, 10, -4 }, { 5572, 10, -4 }, { 837, 10, -3 }, { 9569, 10, -4 }, { -11547, 10, -4 }, { 20418, 10, -4 }, { -15392, 10, -4 }, { -4868, 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 "00E5ABD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 11398, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56364, 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 { "10967382 1 18263082274366101543", "11067466 332 18260830448692941852", "12035758 1 18126555946132439824", "12423570 1 14440647177493526088", "12778500 126 17773344338543126147", "13140716 1 18050841423126864642", "13464513 79 18264211481492895987", "13533116 47 18129950091678460291", "14252887 29 18337117868669439035", "14790565 3 17400649220593711461", "15001771 113 17979919302630921040", "161256 15 18408319999468593589", "16945 1 18041289755057364662", "17492 54 17461182086136362244", "19049666 15 18267010674809504069", "20588541 1 18337677524124260442", "20645477 70 18341321293306857455", "20691752 17 17313106328428301817", "20905425 154 18335413522197918814", "22721475 48 18408326574979075657", "22802520 49 18265614273466756247", "2334 1 17760365895638940203", "23419403 2 17986083272385504056", "23557571 272 18259698991277824821", "23559900 14 17690268319393014402", "238 59 18123715812544098357", "2748010 2 18267289946393781660", "3060560 45 18341333404376296574", "31174 14 18273212032206652733", "3323516 105 18341057375518058206", "7364860 26 18200875174778307793", "7832392 63 18197221347690230609", "81228 2 17968380052873353893", "84936 31 17632568383653306310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37228, 10, -2 }, { 563, 10, -2 }, { 284, 10, -2 }, { 12, 10, -1 }, { 501, 10, -2 }, { 55, 10, -2 }, { -8, 10, -2 }, { -278, 10, -2 }, { 53, 10, -2 }, { -8, 10, -1 }, { 5, 10, -2 }, { -47, 10, -2 }, { 33, 10, -2 }, { 129, 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 { 825126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 6, 4, 5, 7, 2, 9, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.26", "10 0.65", "11 0.46", "12 0.14", "13 -0.14", "14 0.1", "15 0.28", "16 0.08", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.68", "20 0.42", "21 0.1", "22 0.1", "23 0.36", "29 0.4", "3 -0.68", "30 0.15", "31 0.15", "32 0.4", "33 0.45", "34 0.06", "4 -0.53", "5 -0.57", "6 -0.68", "7 -0.49", "8 -0.04", "9 -0.04" } }, { 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 { 28, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 1 7 10 12 13 14 rings", "6 13 14 16 17 18 19 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }