PC-Compounds ::= { { id { id cid 54678747 }, 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, 39, 40, 41 }, element { s, o, o, o, o, 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, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26 }, aid2 { 3, 4, 8, 14, 13, 41, 15, 17, 11, 15, 27, 9, 30, 17, 33, 11, 13, 16, 18, 13, 15, 17, 19, 20, 22, 28, 25, 29, 23, 31, 24, 32, 23, 24, 26, 25, 36, 34, 35, 37, 38, 39, 40 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -31393, 10, -4 }, { 23153, 10, -4 }, { -27063, 10, -4 }, { -43436, 10, -4 }, { 2948, 10, -4 }, { -5601, 10, -4 }, { 24695, 10, -4 }, { -18469, 10, -4 }, { -5992, 10, -4 }, { 353, 10, -2 }, { 35966, 10, -4 }, { 11904, 10, -4 }, { 22663, 10, -4 }, { -3344, 10, -3 }, { 12695, 10, -4 }, { 46753, 10, -4 }, { -779, 10, -4 }, { 47696, 10, -4 }, { -2639, 10, -3 }, { -42081, 10, -4 }, { -36622, 10, -4 }, { 58498, 10, -4 }, { -27981, 10, -4 }, { -43671, 10, -4 }, { 58967, 10, -4 }, { -38322, 10, -4 }, { 25452, 10, -4 }, { 46773, 10, -4 }, { 48142, 10, -4 }, { -20389, 10, -4 }, { -19563, 10, -4 }, { -47609, 10, -4 }, { -1745, 10, -4 }, { -22428, 10, -4 }, { -50431, 10, -4 }, { 67282, 10, -4 }, { 68104, 10, -4 }, { -29093, 10, -4 }, { -40785, 10, -4 }, { -46349, 10, -4 }, { 14552, 10, -4 } }, y { { 21085, 10, -4 }, { 23939, 10, -4 }, { 2393, 10, -3 }, { 27213, 10, -4 }, { -19348, 10, -4 }, { 6201, 10, -4 }, { -17747, 10, -4 }, { 24019, 10, -4 }, { 17242, 10, -4 }, { 3875, 10, -4 }, { -1007, 10, -3 }, { 2613, 10, -4 }, { 10166, 10, -4 }, { 358, 10, -3 }, { -12361, 10, -4 }, { 1129, 10, -3 }, { 8789, 10, -4 }, { -16534, 10, -4 }, { -5001, 10, -4 }, { -1645, 10, -4 }, { -24034, 10, -4 }, { 4874, 10, -4 }, { -18807, 10, -4 }, { -15452, 10, -4 }, { -9021, 10, -4 }, { -38797, 10, -4 }, { -27855, 10, -4 }, { 22152, 10, -4 }, { -27373, 10, -4 }, { 2631, 10, -3 }, { -1147, 10, -4 }, { 485, 10, -3 }, { 19048, 10, -4 }, { -25391, 10, -4 }, { -19403, 10, -4 }, { 1075, 10, -3 }, { -13983, 10, -4 }, { -44068, 10, -4 }, { -41631, 10, -4 }, { -42233, 10, -4 }, { 2727, 10, -3 } }, z { { 5999, 10, -4 }, { -4547, 10, -4 }, { 19548, 10, -4 }, { 729, 10, -4 }, { -8906, 10, -4 }, { -22382, 10, -4 }, { -2079, 10, -4 }, { -4708, 10, -4 }, { -1918, 10, -4 }, { 263, 10, -4 }, { 1135, 10, -4 }, { -7104, 10, -4 }, { -4048, 10, -4 }, { 452, 10, -3 }, { -6143, 10, -4 }, { 3545, 10, -4 }, { -11422, 10, -4 }, { 5164, 10, -4 }, { 1296, 10, -3 }, { -5104, 10, -4 }, { 2155, 10, -4 }, { 7578, 10, -4 }, { 11777, 10, -4 }, { -6287, 10, -4 }, { 8385, 10, -4 }, { 89, 10, -3 }, { -1359, 10, -4 }, { 3036, 10, -4 }, { 5818, 10, -4 }, { -14534, 10, -4 }, { 2048, 10, -3 }, { -1183, 10, -3 }, { 7121, 10, -4 }, { 18405, 10, -4 }, { -13824, 10, -4 }, { 10088, 10, -4 }, { 11521, 10, -4 }, { 3539, 10, -4 }, { -9399, 10, -4 }, { 7489, 10, -4 }, { -7601, 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 "034254DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 557086, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 57117, 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 { "10165383 225 11025785467644328023", "11045977 3 18342173319970419792", "11135609 12 17749964382949731345", "11370993 144 18268151946414588718", "11370993 70 18268150864293644955", "11552529 35 18413386540216909826", "12107183 9 17976816493771246810", "12166972 35 17751638986462100679", "12633257 1 18335428911029025200", "13004483 165 18340204219489326791", "13583140 156 17703501147236419458", "14081887 123 18340774740863338593", "14341114 176 18412268315558848432", "14790565 3 18046637978064961380", "14844126 61 18410013264998622835", "14955137 171 18060142020957942316", "15183329 4 9727637207081177968", "15788980 27 15647057057853179948", "16120349 306 18115303363233600315", "16994733 274 15624822610038475977", "17349148 13 17967820486852612134", "17857418 61 18260544528794370896", "19141452 34 18261958440381083613", "21033648 29 17774704408218816842", "21236236 1 18411697668960774514", "21304303 282 13625182657339501199", "21673915 165 18408884044733770298", "23559900 14 18338225085405734217", "350125 39 18336824316598334292", "3633792 109 18122898734441386165", "392239 28 18200878486229891416", "4403749 210 18341878719895418976", "463206 1 17904486556084289483", "5104073 3 18339343203464216194", "5312544 6 17974011944646465492", "57527585 103 17460060524447565147", "5924683 9 18410854369544078897", "6126387 218 9222966855386303556", "9709674 26 18341058428027840223", "9981440 41 17202486589751335673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49463, 10, -2 }, { 1225, 10, -2 }, { 339, 10, -2 }, { 124, 10, -2 }, { 1057, 10, -2 }, { 63, 10, -2 }, { 3, 10, -2 }, { 322, 10, -2 }, { -337, 10, -2 }, { -452, 10, -2 }, { -36, 10, -2 }, { -54, 10, -2 }, { -28, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1062131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 7, 56, 44, 54, 53, 40, 34, 5, 2, 47, 58, 41, 15, 51, 13, 38, 59, 42, 14, 3, 48, 36, 61, 10, 19, 32, 4, 45, 30, 11, 35, 17, 37, 25, 6, 43, 39, 60, 12, 27, 26, 24, 31, 46, 9, 29, 8, 57, 23, 52, 49, 28, 16, 50, 55, 18, 20, 21, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 1.45", "10 0.03", "11 0.12", "12 0.03", "13 0.05", "14 -0.01", "15 0.62", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.37", "28 0.15", "29 0.15", "3 -0.65", "30 0.42", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "41 0.45", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.64", "9 -0.35" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "6 10 11 16 18 22 25 rings", "6 14 19 20 21 23 24 rings", "6 7 10 11 12 13 15 rings" } } }, count { heavy-atom 26, 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 74 } } }