PC-Compounds ::= { { id { id cid 36604 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 8, 18, 3, 5, 12, 4, 13, 14, 6, 7, 15, 16, 17, 9, 19, 10, 20, 21, 22, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 5, below 12, parity clockwise, 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 }, conformers { { x { { 31591, 10, -4 }, { 18258, 10, -4 }, { 759, 10, -3 }, { -6568, 10, -4 }, { 17757, 10, -4 }, { -12585, 10, -4 }, { -13284, 10, -4 }, { 41818, 10, -4 }, { -25663, 10, -4 }, { -26362, 10, -4 }, { -32551, 10, -4 }, { 16501, 10, -4 }, { 9226, 10, -4 }, { 8704, 10, -4 }, { 24762, 10, -4 }, { 19816, 10, -4 }, { 7959, 10, -4 }, { 32038, 10, -4 }, { -7345, 10, -4 }, { -854, 10, -3 }, { 51217, 10, -4 }, { 43916, 10, -4 }, { 39454, 10, -4 }, { -30488, 10, -4 }, { -31726, 10, -4 }, { -42735, 10, -4 } }, y { { 3583, 10, -4 }, { 1212, 10, -4 }, { 3875, 10, -4 }, { 2087, 10, -4 }, { -13111, 10, -4 }, { -10357, 10, -4 }, { 1292, 10, -3 }, { 1738, 10, -4 }, { -12011, 10, -4 }, { 11265, 10, -4 }, { -1201, 10, -4 }, { 8124, 10, -4 }, { -2698, 10, -4 }, { 1409, 10, -3 }, { -14849, 10, -4 }, { -20437, 10, -4 }, { -15446, 10, -4 }, { 1316, 10, -3 }, { -18834, 10, -4 }, { 22659, 10, -4 }, { 5991, 10, -4 }, { -882, 10, -3 }, { 689, 10, -3 }, { -21713, 10, -4 }, { 1968, 10, -3 }, { -2488, 10, -4 } }, z { { -4291, 10, -4 }, { 1321, 10, -4 }, { -9457, 10, -4 }, { -4524, 10, -4 }, { 6644, 10, -4 }, { -5521, 10, -4 }, { 914, 10, -4 }, { 5868, 10, -4 }, { -963, 10, -4 }, { 5474, 10, -4 }, { 4535, 10, -4 }, { 9675, 10, -4 }, { -18114, 10, -4 }, { -13355, 10, -4 }, { 14872, 10, -4 }, { -1242, 10, -4 }, { 1091, 10, -3 }, { -7776, 10, -4 }, { -9842, 10, -4 }, { 1708, 10, -4 }, { 2174, 10, -4 }, { 7814, 10, -4 }, { 1524, 10, -3 }, { -1707, 10, -4 }, { 9761, 10, -4 }, { 8084, 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 "00008EFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 216205, 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 { 15223, 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 { "10219947 1 17022903471439678206", "10857977 72 17988926695243462897", "11031198 65 14836132052217639468", "11062470 55 15791728611444404413", "12251169 10 18411984662933608737", "12932764 1 18333447621293290756", "13024252 1 15357695280258095605", "14144814 61 18410855434374188802", "14325111 11 18341897355061982604", "15076042 46 18197778791231470459", "15219456 202 17489318438187640878", "15775835 57 18341335508988977179", "16945 1 18408612465371979893", "18186145 218 14476962315892842600", "190213 19 18408323285139511614", "20201158 50 13839981110069055856", "20528008 55 18271800233417172161", "20645464 45 17489593359102247341", "20711985 327 17530687614943853628", "20871998 184 17988367073932258303", "21061003 4 15719115751128585356", "22445834 79 18333731290834804923", "23402539 116 18060129952004577053", "23552423 10 18118688953077770301", "369184 2 18410572864587006045", "75552 356 18412828014274767591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 618, 10, -2 }, { 131, 10, -2 }, { 88, 10, -2 }, { 438, 10, -2 }, { 13, 10, -2 }, { 4, 10, -2 }, { -23, 10, -2 }, { -143, 10, -2 }, { -63, 10, -2 }, { -1, 10, -1 }, { 11, 10, -2 }, { 0, 10, 0 }, { -39, 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 { 443148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1314, 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 "2010.05.05" }, value ivec { 1, 7, 4, 2, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 -0.15", "11 -0.15", "18 0.36", "19 0.15", "2 0.27", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "4 -0.14", "6 -0.15", "7 -0.15", "8 0.27", "9 -0.15" } }, { 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 { 3, 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 { "3", "1 1 cation", "1 1 donor", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }