PC-Compounds ::= { { id { id cid 57592181 }, 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 { br, p, f, f, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 5, 6, 7, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 12, 6, 7, 8, 9, 9, 9, 13, 16, 23, 24, 10, 11, 12, 13, 18, 14, 15, 15, 19, 20, 17, 21, 22, 25, 26, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 { { 19154, 10, -4 }, { 23352, 10, -4 }, { 24861, 10, -4 }, { 12992, 10, -4 }, { -33664, 10, -4 }, { 34982, 10, -4 }, { 13051, 10, -4 }, { 28194, 10, -4 }, { 14786, 10, -4 }, { 2361, 10, -4 }, { -9878, 10, -4 }, { 2758, 10, -4 }, { -2172, 10, -3 }, { -9083, 10, -4 }, { -21321, 10, -4 }, { -33669, 10, -4 }, { -47157, 10, -4 }, { -9955, 10, -4 }, { -8972, 10, -4 }, { -30513, 10, -4 }, { -26079, 10, -4 }, { -31815, 10, -4 }, { 41369, 10, -4 }, { 15488, 10, -4 }, { -55159, 10, -4 }, { -49219, 10, -4 }, { -47553, 10, -4 } }, y { { 27861, 10, -4 }, { -1089, 10, -3 }, { 5485, 10, -4 }, { -1226, 10, -3 }, { -1075, 10, -4 }, { -19006, 10, -4 }, { -22558, 10, -4 }, { -2223, 10, -4 }, { -2261, 10, -4 }, { 5266, 10, -4 }, { -1313, 10, -4 }, { 18503, 10, -4 }, { 5342, 10, -4 }, { 25159, 10, -4 }, { 18579, 10, -4 }, { -15203, 10, -4 }, { -19406, 10, -4 }, { -11538, 10, -4 }, { 35473, 10, -4 }, { 23812, 10, -4 }, { -18294, 10, -4 }, { -202, 10, -2 }, { -24309, 10, -4 }, { -28501, 10, -4 }, { -16545, 10, -4 }, { -14384, 10, -4 }, { -30224, 10, -4 } }, z { { -2782, 10, -4 }, { -5929, 10, -4 }, { 11682, 10, -4 }, { 15915, 10, -4 }, { 2626, 10, -4 }, { 1845, 10, -4 }, { -10314, 10, -4 }, { -17177, 10, -4 }, { 6922, 10, -4 }, { 3407, 10, -4 }, { 4618, 10, -4 }, { -977, 10, -4 }, { 1446, 10, -4 }, { -4148, 10, -4 }, { -2936, 10, -4 }, { 619, 10, -4 }, { -4818, 10, -4 }, { 8286, 10, -4 }, { -7581, 10, -4 }, { -5423, 10, -4 }, { -6679, 10, -4 }, { 10191, 10, -4 }, { -3379, 10, -4 }, { -17727, 10, -4 }, { 2089, 10, -4 }, { -14328, 10, -4 }, { -638, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036EC97500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74903, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35558, 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 { "10618630 7 18343299288712718679", "116883 192 18411695461970206781", "11725454 13 13769066041909250774", "12202030 40 17773874212082851575", "12553582 1 18335990817743178483", "13083527 12 18045192042052135232", "13571099 52 12180138630146453580", "14178342 30 18270392785503312201", "14251717 144 18193836166136387013", "14252887 29 18340487893267591435", "15061688 2 13913179001092330190", "16945 1 18260547801100774569", "19868273 325 18191871115129225661", "20645476 183 17098631059123896017", "20645477 70 18193267714778505967", "20671657 53 18335978753248323263", "20871998 22 18411134766594858937", "20871999 31 18334861576277601887", "21452121 199 18410284817967636232", "21501502 16 18410301310863956041", "21524375 3 17976257160169888048", "22213442 358 18338801117560013436", "22802520 49 17910954647560247776", "23382010 3 17313967314551750206", "23402539 116 18261672554821009198", "23557571 272 18055352431968335796", "23559900 14 18340195302530513392", "23598291 2 18341343274949354601", "2748010 2 18334566958622428485", "3060560 45 17977948213147603133", "4463277 69 17988639735889077327", "449060 23 18410577279850374715", "568465 68 17273681066897773906", "7364860 26 18269276927130118169", "81228 2 18263363599362212313", "81539 233 17900539283090137453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32162, 10, -2 }, { 618, 10, -2 }, { 303, 10, -2 }, { 106, 10, -2 }, { 621, 10, -2 }, { 95, 10, -2 }, { 3, 10, -2 }, { -405, 10, -2 }, { 87, 10, -2 }, { -98, 10, -2 }, { 58, 10, -2 }, { -72, 10, -2 }, { -33, 10, -2 }, { -5, 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 { 640712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 25, 7, 18, 9, 24, 11, 26, 19, 20, 15, 17, 6, 2, 13, 3, 22, 23, 10, 4, 16, 5, 14, 8, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.11", "10 -0.14", "11 -0.15", "12 0.11", "13 0.08", "14 -0.15", "15 -0.15", "16 0.28", "18 0.15", "19 0.15", "2 1.24", "20 0.15", "23 0.5", "24 0.5", "3 -0.34", "4 -0.34", "5 -0.36", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.82" } }, { 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 { 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 { "7", "1 1 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 2 6 7 8 anion", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }