PC-Compounds ::= { { id { id cid 70526751 }, 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 }, element { cl, f, f, f, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 17 }, aid2 { 16, 18, 18, 18, 12, 30, 12, 8, 9, 12, 19, 10, 11, 20, 13, 14, 21, 22, 23, 24, 25, 26, 16, 27, 17, 28, 16, 17, 18, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 20109, 10, -4 }, { 40467, 10, -4 }, { 40366, 10, -4 }, { 40323, 10, -4 }, { -34606, 10, -4 }, { -27057, 10, -4 }, { -2302, 10, -3 }, { -29833, 10, -4 }, { -779, 10, -3 }, { -25146, 10, -4 }, { -45133, 10, -4 }, { -28347, 10, -4 }, { -1395, 10, -4 }, { -253, 10, -4 }, { 20076, 10, -4 }, { 12538, 10, -4 }, { 13681, 10, -4 }, { 35019, 10, -4 }, { -25946, 10, -4 }, { -2733, 10, -3 }, { -27183, 10, -4 }, { -14411, 10, -4 }, { -30286, 10, -4 }, { -48322, 10, -4 }, { -4914, 10, -3 }, { -49764, 10, -4 }, { -719, 10, -3 }, { -5091, 10, -4 }, { 19321, 10, -4 }, { -37888, 10, -4 } }, y { { -11195, 10, -4 }, { 6702, 10, -4 }, { -11508, 10, -4 }, { 7822, 10, -4 }, { -1533, 10, -3 }, { -20417, 10, -4 }, { 2013, 10, -4 }, { 10086, 10, -4 }, { 1696, 10, -4 }, { 24709, 10, -4 }, { 9934, 10, -4 }, { -123, 10, -2 }, { -3916, 10, -4 }, { 7022, 10, -4 }, { 1123, 10, -4 }, { -4201, 10, -4 }, { 6734, 10, -4 }, { 1025, 10, -4 }, { 67, 10, -2 }, { 561, 10, -3 }, { 29646, 10, -4 }, { 2544, 10, -3 }, { 30335, 10, -4 }, { 13962, 10, -4 }, { -204, 10, -4 }, { 15988, 10, -4 }, { -798, 10, -3 }, { 11432, 10, -4 }, { 10949, 10, -4 }, { -24573, 10, -4 } }, z { { -22152, 10, -4 }, { 13034, 10, -4 }, { 1153, 10, -4 }, { -8681, 10, -4 }, { 15949, 10, -4 }, { -48, 10, -2 }, { 3997, 10, -4 }, { -7427, 10, -4 }, { 3343, 10, -4 }, { -762, 10, -3 }, { -6122, 10, -4 }, { 428, 10, -3 }, { -771, 10, -3 }, { 13802, 10, -4 }, { 2154, 10, -4 }, { -8306, 10, -4 }, { 13207, 10, -4 }, { 1897, 10, -4 }, { 13504, 10, -4 }, { -17131, 10, -4 }, { 1943, 10, -4 }, { -9618, 10, -4 }, { -15489, 10, -4 }, { 3552, 10, -4 }, { -7085, 10, -4 }, { -13991, 10, -4 }, { -15959, 10, -4 }, { 22475, 10, -4 }, { 21481, 10, -4 }, { 1604, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434271F00000001" }, { 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 { 355713, 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 { 25431, 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 { "11132069 177 17846494885081390786", "11543360 7 18114751528913587268", "12138202 97 18340195311484139701", "12236239 1 16660642956184049033", "124424 183 18272363144510101146", "12500047 106 18335692819763347419", "12596599 1 16515407373621969547", "13296908 3 18271535225213270590", "13538477 17 17385720288472098241", "13583140 156 18341317960095523082", "13760787 19 18334575737535204778", "13760787 5 17132120151860145112", "14289901 80 18260266378053671824", "15219456 202 18131074818125236095", "15309172 13 16774080686832876671", "15375358 24 18060415794382707165", "15653759 3 18412260670506505729", "16945 1 17060621092390866112", "18186145 218 18342751680213543638", "19026448 4 18408039615550609352", "19026448 5 17748823029692612952", "19049666 15 18128544756054741135", "200 152 15984812766720452021", "20279233 1 18131634473917869231", "20645477 56 18335702702662658045", "20645477 70 17417808392571950430", "21061003 4 17560526200111082705", "22094290 60 18261392277786408505", "22112679 90 17168154437715347525", "23402539 116 17675919911255162192", "23493267 7 18340765940438257216", "23526113 38 17987796302674332099", "23557571 272 18409177609869346053", "23559900 14 18336826399462079506", "2748010 2 16915116010043453180", "4175511 318 18412538804167607957", "474 4 14619357901879053394", "633830 44 16443070473955737778", "7615 1 16805617987436853839", "77492 1 16660369181524492055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33874, 10, -2 }, { 782, 10, -2 }, { 172, 10, -2 }, { 154, 10, -2 }, { 161, 10, -2 }, { 2, 10, -1 }, { 9, 10, -2 }, { -5, 10, -1 }, { 33, 10, -2 }, { -97, 10, -2 }, { 31, 10, -2 }, { -17, 10, -2 }, { 14, 10, -2 }, { 175, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 696433, 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 { 1985, 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 { 1, 8, 10, 16, 6, 19, 13, 3, 17, 11, 5, 21, 9, 14, 4, 7, 20, 12, 15, 18, 22, 2 } } } } }, 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 { "19", "1 -0.18", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.18", "17 -0.15", "18 1.16", "2 -0.34", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.5", "4 -0.34", "5 -0.65", "6 -0.57", "7 0.2", "9 -0.14" } }, { 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 { 4, 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 { "5", "1 5 acceptor", "1 6 acceptor", "3 5 6 12 anion", "3 8 10 11 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }