PC-Compounds ::= { { id { id cid 68920221 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 16, 22, 14, 7, 14, 26, 9, 31, 32, 19, 36, 37, 8, 10, 11, 8, 9, 23, 12, 15, 16, 12, 24, 25, 14, 17, 18, 22, 27, 28, 20, 29, 21, 30, 20, 21, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { -60791, 10, -4 }, { 7542, 10, -4 }, { 7796, 10, -4 }, { -431, 10, -4 }, { 70343, 10, -4 }, { -28867, 10, -4 }, { -5774, 10, -4 }, { -15269, 10, -4 }, { -9877, 10, -4 }, { -38643, 10, -4 }, { -32969, 10, -4 }, { -23474, 10, -4 }, { 28354, 10, -4 }, { 13494, 10, -4 }, { -37318, 10, -4 }, { -50922, 10, -4 }, { 35027, 10, -4 }, { 35626, 10, -4 }, { 56244, 10, -4 }, { 48972, 10, -4 }, { 49571, 10, -4 }, { -48635, 10, -4 }, { -12652, 10, -4 }, { -43451, 10, -4 }, { -26807, 10, -4 }, { 14095, 10, -4 }, { -2863, 10, -3 }, { -54811, 10, -4 }, { 29554, 10, -4 }, { 30882, 10, -4 }, { -3699, 10, -4 }, { 95, 10, -2 }, { 54057, 10, -4 }, { 55129, 10, -4 }, { -50354, 10, -4 }, { 75187, 10, -4 }, { 75621, 10, -4 } }, y { { -18357, 10, -4 }, { -15312, 10, -4 }, { 8194, 10, -4 }, { 35375, 10, -4 }, { -587, 10, -3 }, { 4443, 10, -4 }, { 11547, 10, -4 }, { 1334, 10, -4 }, { 24871, 10, -4 }, { -6071, 10, -4 }, { 17766, 10, -4 }, { 2798, 10, -3 }, { -4921, 10, -4 }, { -4589, 10, -4 }, { -18868, 10, -4 }, { -4471, 10, -4 }, { -15927, 10, -4 }, { 577, 10, -3 }, { -555, 10, -3 }, { -1624, 10, -3 }, { 5455, 10, -4 }, { -26559, 10, -4 }, { -913, 10, -3 }, { 20636, 10, -4 }, { 38324, 10, -4 }, { 16097, 10, -4 }, { -22403, 10, -4 }, { 3958, 10, -4 }, { -24337, 10, -4 }, { 14366, 10, -4 }, { 44946, 10, -4 }, { 33634, 10, -4 }, { -24867, 10, -4 }, { 13807, 10, -4 }, { -36594, 10, -4 }, { -13845, 10, -4 }, { 1879, 10, -4 } }, z { { -3869, 10, -4 }, { 237, 10, -4 }, { 73, 10, -4 }, { -858, 10, -4 }, { -372, 10, -4 }, { 121, 10, -4 }, { -71, 10, -4 }, { 261, 10, -4 }, { -54, 10, -3 }, { 435, 10, -4 }, { -349, 10, -4 }, { -679, 10, -4 }, { 54, 10, -4 }, { 214, 10, -4 }, { 6558, 10, -4 }, { -5601, 10, -4 }, { -5322, 10, -4 }, { 5288, 10, -4 }, { -231, 10, -4 }, { -5467, 10, -4 }, { 5146, 10, -4 }, { 4973, 10, -4 }, { 513, 10, -4 }, { -249, 10, -4 }, { -991, 10, -4 }, { -561, 10, -4 }, { 11971, 10, -4 }, { -11149, 10, -4 }, { -9496, 10, -4 }, { 9926, 10, -4 }, { -1203, 10, -4 }, { -593, 10, -4 }, { -9695, 10, -4 }, { 9331, 10, -4 }, { 8603, 10, -4 }, { -4272, 10, -4 }, { 3419, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041BA39D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883112, 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 { 45674, 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 { "10 15 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"17349148 13 17676496029483302562", "17492 89 18268147553043470294", "1768 4 16916205803004037394", "1768 85 17487883722096702512", "17844677 252 18342182159087039456", "18927931 339 18410018723464127751", "19427546 20 18261674775192799893", "19489759 90 17894911814975026954", "21054139 6 18040434387157685538", "21236236 1 18341051835268566155", "21267235 1 18410298033930158955", "21623969 137 17561367266677768398", "2297311 6 18412832369419026708", "2303208 19 17703518701401008094", "23402539 116 18334856099740670542", "23557571 272 18270965643719697989", "23559900 14 18337943606476655257", "25025965 108 18200011968089592654", "283562 15 18337110068829384179", "3004659 81 17967810591385157687", "329604 57 18335987544597959516", "335352 9 18409445883123962701", "3421961 26 18196091260390688937", "4073 2 18338803312599609610", "4214541 1 18339924805695939592", "4280585 95 18261385676553673125", "4325135 7 18409169935205640118", "474229 33 18412825789587710110", "5104073 3 18200307719926517610", "5283173 99 18114732747027312357", "59755656 215 18335417950367768967", "7062679 117 18408325466824811278", "7495541 125 17917988391395008338", "7970288 3 18339641265130850591", "9709674 26 18126007065811417166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43579, 10, -2 }, { 1494, 10, -2 }, { 308, 10, -2 }, { 71, 10, -2 }, { 1044, 10, -2 }, { 199, 10, -2 }, { 0, 10, 0 }, { -1055, 10, -2 }, { -53, 10, -2 }, { -317, 10, -2 }, { -2, 10, -2 }, { -8, 10, -2 }, { -13, 10, -2 }, { 77, 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 { 945234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2396, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 16, 18, 5, 9, 13, 15, 4, 11, 6, 19, 14, 1, 12, 8, 17, 10, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.05", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "15 -0.15", "16 -0.11", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.11", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.9", "5 -0.9", "6 0.05", "7 0.12", "8 -0.15", "9 0.1" } }, { 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 { "9", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 1 10 15 16 22 rings", "6 13 17 18 19 20 21 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 22, 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 5 } } }