PC-Compounds ::= { { id { id cid 11957428 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 6, 25, 11, 4, 5, 12, 13, 6, 14, 15, 7, 16, 17, 9, 18, 8, 19, 20, 21, 22, 23, 10, 24, 11, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 9, bottom 4, below 18, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 24, right 10, rtop 26, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { -13693, 10, -4 }, { -37978, 10, -4 }, { 13155, 10, -4 }, { 6387, 10, -4 }, { 27901, 10, -4 }, { -8463, 10, -4 }, { 34619, 10, -4 }, { 494, 10, -2 }, { -16445, 10, -4 }, { -23695, 10, -4 }, { -3119, 10, -3 }, { 12352, 10, -4 }, { 7959, 10, -4 }, { 11625, 10, -4 }, { 7462, 10, -4 }, { 28711, 10, -4 }, { 33287, 10, -4 }, { -9471, 10, -4 }, { 29655, 10, -4 }, { 33553, 10, -4 }, { 50812, 10, -4 }, { 54692, 10, -4 }, { 54013, 10, -4 }, { -1619, 10, -3 }, { -8721, 10, -4 }, { -24272, 10, -4 }, { -30349, 10, -4 } }, y { { 2807, 10, -3 }, { -23142, 10, -4 }, { 1779, 10, -4 }, { 15081, 10, -4 }, { 1252, 10, -4 }, { 15456, 10, -4 }, { -12097, 10, -4 }, { -11881, 10, -4 }, { 4567, 10, -4 }, { -4381, 10, -4 }, { -14703, 10, -4 }, { 8, 10, -4 }, { -6489, 10, -4 }, { 23299, 10, -4 }, { 17103, 10, -4 }, { 3176, 10, -4 }, { 9354, 10, -4 }, { 1494, 10, -3 }, { -20181, 10, -4 }, { -14288, 10, -4 }, { -9974, 10, -4 }, { -4112, 10, -4 }, { -21519, 10, -4 }, { 4245, 10, -4 }, { 35009, 10, -4 }, { -4405, 10, -4 }, { -14414, 10, -4 } }, z { { -109, 10, -3 }, { 1637, 10, -4 }, { 2699, 10, -4 }, { -734, 10, -4 }, { -1418, 10, -4 }, { 3112, 10, -4 }, { 1825, 10, -4 }, { -1765, 10, -4 }, { -3501, 10, -4 }, { 3323, 10, -4 }, { -4088, 10, -4 }, { 13495, 10, -4 }, { -2279, 10, -4 }, { 4316, 10, -4 }, { -11477, 10, -4 }, { -12188, 10, -4 }, { 3656, 10, -4 }, { 14019, 10, -4 }, { -3664, 10, -4 }, { 12511, 10, -4 }, { -12452, 10, -4 }, { 3846, 10, -4 }, { 605, 10, -4 }, { -14372, 10, -4 }, { 3569, 10, -4 }, { 14141, 10, -4 }, { -15079, 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 "00B674B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37065, 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 { 25372, 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 { "10149128 76 8862673403504409121", "11127187 94 18261667091332146837", "12500047 106 18049997793087799180", "12757275 245 18338518543187674054", "14251710 61 18413109463650836846", "14252887 29 18194679499944372833", "18342897 69 18337387149949016802", "20281475 54 18411986896321968401", "20645477 70 17903061571987381119", "20671657 53 18336549429426027581", "20724930 33 18411700975985404660", "20871998 184 18130785624944510812", "20871998 22 18267581484647912289", "21061003 4 16917061149070774640", "21499 59 9150910342803888843", "23403322 49 18408882931999851334", "23500284 5 18412829083747985315", "27216 239 10519694618416050167", "3086196 2 18341326713012187720", "4416823 128 18411699919444587811", "449060 23 18335421253186446498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 794, 10, -2 }, { 248, 10, -2 }, { 67, 10, -2 }, { 68, 10, -1 }, { 62, 10, -2 }, { 0, 10, 0 }, { -69, 10, -1 }, { -32, 10, -2 }, { -233, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -2, 10, -2 }, { 1, 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 { 392407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1363, 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 "2012.02.08" }, value ivec { 1, 62, 81, 25, 104, 4, 66, 85, 98, 5, 91, 7, 106, 54, 23, 99, 19, 15, 103, 57, 6, 78, 47, 2, 63, 89, 107, 18, 14, 96, 28, 44, 68, 95, 42, 76, 56, 72, 36, 70, 60, 11, 77, 49, 55, 61, 38, 65, 73, 52, 10, 90, 51, 100, 17, 67, 86, 35, 92, 59, 97, 34, 32, 24, 80, 79, 16, 64, 75, 45, 50, 82, 8, 83, 88, 41, 33, 69, 94, 48, 9, 21, 87, 12, 84, 37, 26, 71, 53, 101, 30, 31, 39, 43, 93, 29, 102, 105, 74, 3, 58, 40, 20, 27, 46, 13, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.68", "10 -0.14", "11 0.5", "2 -0.57", "24 0.15", "25 0.4", "26 0.15", "27 0.06", "6 0.42", "9 -0.29" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 8 hydrophobe", "4 3 4 5 7 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }