PC-Compounds ::= { { id { id cid 64962672 }, 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 }, element { cl, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 9, 10, 6, 9, 13, 7, 10, 23, 8, 10, 21, 9, 11, 12, 14, 15, 22, 24, 25, 26, 27, 28, 29, 16, 17, 30, 31, 32, 33, 34, 35, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 10, below 21, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 13877, 10, -4 }, { -1505, 10, -4 }, { -24568, 10, -4 }, { 464, 10, -4 }, { -24116, 10, -4 }, { -7003, 10, -4 }, { -21129, 10, -4 }, { -10551, 10, -4 }, { -6387, 10, -4 }, { -19198, 10, -4 }, { -23323, 10, -4 }, { -30502, 10, -4 }, { 14943, 10, -4 }, { 1882, 10, -4 }, { -21277, 10, -4 }, { 22001, 10, -4 }, { 21831, 10, -4 }, { 35947, 10, -4 }, { 35777, 10, -4 }, { 42836, 10, -4 }, { -703, 10, -4 }, { -14475, 10, -4 }, { -3225, 10, -3 }, { -21581, 10, -4 }, { -16498, 10, -4 }, { -33545, 10, -4 }, { -30463, 10, -4 }, { -27757, 10, -4 }, { -40874, 10, -4 }, { 7524, 10, -4 }, { -914, 10, -4 }, { 8515, 10, -4 }, { -18373, 10, -4 }, { -31001, 10, -4 }, { -22863, 10, -4 }, { 16544, 10, -4 }, { 41599, 10, -4 }, { 41141, 10, -4 }, { 53695, 10, -4 } }, y { { 3306, 10, -4 }, { -22559, 10, -4 }, { 17006, 10, -4 }, { -2078, 10, -4 }, { -4886, 10, -4 }, { 10406, 10, -4 }, { -14557, 10, -4 }, { 17664, 10, -4 }, { -13651, 10, -4 }, { 7919, 10, -4 }, { -28647, 10, -4 }, { -12737, 10, -4 }, { -1803, 10, -4 }, { 24019, 10, -4 }, { 28255, 10, -4 }, { 573, 10, -4 }, { -3954, 10, -4 }, { 8, 10, -2 }, { -3727, 10, -4 }, { -135, 10, -3 }, { 17105, 10, -4 }, { 10681, 10, -4 }, { -6708, 10, -4 }, { -36457, 10, -4 }, { -30535, 10, -4 }, { -29851, 10, -4 }, { -2515, 10, -4 }, { -19366, 10, -4 }, { -14945, 10, -4 }, { 29921, 10, -4 }, { 30743, 10, -4 }, { 16564, 10, -4 }, { 35208, 10, -4 }, { 2382, 10, -3 }, { 34242, 10, -4 }, { -5791, 10, -4 }, { 2641, 10, -4 }, { -5391, 10, -4 }, { -117, 10, -3 } }, z { { 26434, 10, -4 }, { -11693, 10, -4 }, { 16634, 10, -4 }, { -573, 10, -4 }, { 1003, 10, -3 }, { 1623, 10, -4 }, { -422, 10, -4 }, { -11319, 10, -4 }, { -4678, 10, -4 }, { 10296, 10, -4 }, { 5408, 10, -4 }, { -12395, 10, -4 }, { -359, 10, -4 }, { -17527, 10, -4 }, { -8805, 10, -4 }, { 11435, 10, -4 }, { -12296, 10, -4 }, { 11291, 10, -4 }, { -1244, 10, -3 }, { -646, 10, -4 }, { 7611, 10, -4 }, { -18767, 10, -4 }, { 15837, 10, -4 }, { -2082, 10, -4 }, { 13784, 10, -4 }, { 9184, 10, -4 }, { -16219, 10, -4 }, { -20675, 10, -4 }, { -9606, 10, -4 }, { -10229, 10, -4 }, { -2572, 10, -3 }, { -21899, 10, -4 }, { -855, 10, -4 }, { -6449, 10, -4 }, { -17855, 10, -4 }, { -21612, 10, -4 }, { 20393, 10, -4 }, { -21736, 10, -4 }, { -761, 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 "03DF407000000001" }, { 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 { 976731, 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 { 35521, 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 17983319039670713984", "10989021 7 18189622811471634620", "11578080 2 16881282022954372804", "12403814 3 18261968370176543576", "12633257 1 16558200439358358090", "12716301 132 18266999709720717192", "14181834 199 17762879362282747565", "14614273 12 18339920416160086151", "14787075 74 16375273629061708468", "14817 1 17112339950561330969", "15852999 172 18051670184168719687", "16752209 62 18188750795866596383", "16945 1 18260271845156694711", "17357779 13 18057585733110048879", "18981168 100 17417225711549340322", "19049666 15 17632305531913513986", "19868273 325 18187362129807921628", "200 152 16660635289388000434", "20361792 2 18115302418203378046", "20525323 117 17894632509141475540", "20600515 1 17975944847100469811", "21452121 199 17764309839706150059", "21524375 3 17464803580779856053", "21756936 100 16952286203696496140", "22112679 90 18190764078750246405", "23419403 2 17262943447010640741", "23557571 272 18412256242949442472", "238 59 17402603053024736397", "25 1 17487061046321443160", "2748010 2 17989484117457890818", "3286 77 17203041988793489662", "34934 24 17676774179881552372", "5845 1 9283570852637238179", "77492 1 17458061552088333542", "81228 2 18410852179010621931", "90316 7 18186805755412630524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39176, 10, -2 }, { 565, 10, -2 }, { 264, 10, -2 }, { 192, 10, -2 }, { 457, 10, -2 }, { 7, 10, -1 }, { 86, 10, -2 }, { -121, 10, -2 }, { 0, 10, 0 }, { -306, 10, -2 }, { -94, 10, -2 }, { 48, 10, -2 }, { 32, 10, -2 }, { -14, 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 { 815222, 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 { 2239, 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, 10, 5, 14, 6, 13, 2, 12, 3, 11, 9, 4, 8, 7 } } } } }, 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 { "20", "1 -0.18", "10 0.57", "13 0.12", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.37", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "5 -0.73", "6 0.36", "7 0.36", "9 0.57" } }, { 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 { 28, 10, -1 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 11 12 hydrophobe", "3 8 14 15 hydrophobe", "6 13 16 17 18 19 20 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 20, 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 3 } } }