PC-Compounds ::= { { id { id cid 54684102 }, 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, 35, 36, 37, 38 }, element { o, o, n, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 35, 8, 4, 5, 8, 6, 11, 10, 22, 23, 9, 13, 8, 9, 12, 14, 24, 25, 15, 26, 17, 18, 16, 27, 28, 29, 30, 16, 31, 32, 19, 33, 20, 34, 21, 36, 21, 37, 38 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 791, 10, -3 }, { 719, 10, -3 }, { -13331, 10, -4 }, { -20587, 10, -4 }, { -20748, 10, -4 }, { -13548, 10, -4 }, { 7886, 10, -4 }, { 616, 10, -4 }, { 1153, 10, -4 }, { -27118, 10, -4 }, { -34652, 10, -4 }, { 22618, 10, -4 }, { -20786, 10, -4 }, { -16864, 10, -4 }, { -41649, 10, -4 }, { -34714, 10, -4 }, { 30319, 10, -4 }, { 28839, 10, -4 }, { 44242, 10, -4 }, { 42761, 10, -4 }, { 50463, 10, -4 }, { -28198, 10, -4 }, { -13977, 10, -4 }, { -32633, 10, -4 }, { -34415, 10, -4 }, { -40657, 10, -4 }, { -15796, 10, -4 }, { -21804, 10, -4 }, { -9309, 10, -4 }, { -11799, 10, -4 }, { -52492, 10, -4 }, { -401, 10, -2 }, { 25614, 10, -4 }, { 22971, 10, -4 }, { 2172, 10, -4 }, { 50239, 10, -4 }, { 47606, 10, -4 }, { 61303, 10, -4 } }, y { { -24267, 10, -4 }, { 20981, 10, -4 }, { 10429, 10, -4 }, { -1605, 10, -4 }, { 22588, 10, -4 }, { -13368, 10, -4 }, { -1624, 10, -4 }, { 10913, 10, -4 }, { -12878, 10, -4 }, { 29011, 10, -4 }, { -198, 10, -3 }, { -1377, 10, -4 }, { -25262, 10, -4 }, { 33203, 10, -4 }, { -13815, 10, -4 }, { -2547, 10, -3 }, { -4686, 10, -4 }, { 2167, 10, -4 }, { -4453, 10, -4 }, { 2401, 10, -4 }, { -91, 10, -3 }, { 20398, 10, -4 }, { 29877, 10, -4 }, { 3792, 10, -3 }, { 22453, 10, -4 }, { 669, 10, -3 }, { -34676, 10, -4 }, { 38599, 10, -4 }, { 39837, 10, -4 }, { 24544, 10, -4 }, { -13928, 10, -4 }, { -34749, 10, -4 }, { -7461, 10, -4 }, { 478, 10, -3 }, { -29481, 10, -4 }, { -7028, 10, -4 }, { 5161, 10, -4 }, { -727, 10, -4 } }, z { { 5687, 10, -4 }, { -7783, 10, -4 }, { -5145, 10, -4 }, { -2383, 10, -4 }, { -8445, 10, -4 }, { 797, 10, -4 }, { -1283, 10, -4 }, { -5045, 10, -4 }, { 1623, 10, -4 }, { 382, 10, -3 }, { -2982, 10, -4 }, { -412, 10, -4 }, { 2895, 10, -4 }, { 14259, 10, -4 }, { -67, 10, -3 }, { 2203, 10, -4 }, { -11562, 10, -4 }, { 11557, 10, -4 }, { -10741, 10, -4 }, { 1238, 10, -3 }, { 1231, 10, -4 }, { -16179, 10, -4 }, { -13062, 10, -4 }, { 582, 10, -4 }, { 8649, 10, -4 }, { -5522, 10, -4 }, { 5033, 10, -4 }, { 22404, 10, -4 }, { 993, 10, -3 }, { 1863, 10, -3 }, { -1261, 10, -4 }, { 3883, 10, -4 }, { -20963, 10, -4 }, { 2033, 10, -3 }, { 11518, 10, -4 }, { -19422, 10, -4 }, { 217, 10, -2 }, { 1871, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034269C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 656796, 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 { 30469, 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 { "10319926 262 18268407102659781586", "10411042 1 18120657096040365891", "10493431 412 18195253217719038497", "10646746 165 18341327808592624122", "10967382 1 17759244381310496775", "1100329 8 18411989048633944449", "11646440 116 18341339976588629379", "12173636 292 18195807358472736469", "12236239 1 17240758493775763230", "12390115 104 18127424362370305825", "12553582 1 18261674869597476019", "12788726 201 18337122270573125840", "12954195 1 18269567065351088766", "13140716 1 18191872429811010251", "13862211 1 18262511615073692579", "14081887 123 18341039757498783137", "14178342 30 18337104558370590288", "16752209 62 18260823804278424959", "16945 1 18334856121611230367", "17357779 13 18341317989943964445", "1741750 31 18268989774084913664", "17804303 29 18410572932884463625", "19049666 15 18058732394962659310", "19141452 34 17987520471411898911", "19591789 44 17617952326572083509", "200 152 15791720911016546006", "20028762 73 17981049922839990015", "20510252 161 18413386540195784865", "20600515 1 17900241289769056480", "21029758 11 18267580385289102839", "21033648 29 17561069307573942528", "21041028 32 18266752457523423275", "21065201 7 18411417276885710050", "21267235 1 18261961863786769979", "22182937 141 18129667382975406753", "2297311 6 18339933696236051022", "2334 1 17903359552185416895", "23366157 5 17389943688243073532", "23402539 116 18337944679506433415", "23419403 2 17327974117800826813", "23557571 272 18343026579716604748", "23559900 14 18268996385089596118", "23845131 108 17764323747491068585", "2748010 2 18046902968476667567", "283562 15 18409446998887226531", "335352 9 18334574685663960591", "350125 39 18049164371673826203", "469060 322 18261408740681229081", "5104073 3 18119536685433596051", "59755656 520 18123758556032383652", "7364860 26 17619915393098976501", "77492 1 17240199924588640198", "81228 2 18335148582887300977", "9709674 26 18271247119102642878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 828, 10, -2 }, { 322, 10, -2 }, { 108, 10, -2 }, { 735, 10, -2 }, { 171, 10, -2 }, { 1, 10, -1 }, { -197, 10, -2 }, { 19, 10, -2 }, { -449, 10, -2 }, { 79, 10, -2 }, { 68, 10, -2 }, { 4, 10, -1 }, { 14, 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 { 906042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2256, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 3, 2 } } } } }, 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 -0.53", "11 -0.15", "12 0.03", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "26 0.15", "27 0.15", "3 -0.48", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.15", "4 0.12", "5 0.3", "6 0.03", "7 -0.01", "8 0.62", "9 0.05" } }, { 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 { "6", "1 1 donor", "1 14 hydrophobe", "1 2 acceptor", "6 12 17 18 19 20 21 rings", "6 3 4 6 7 8 9 rings", "6 4 6 11 13 15 16 rings" } } }, count { heavy-atom 21, 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 3 } } }