PC-Compounds ::= { { id { id cid 54687311 }, 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 }, element { cl, cl, cl, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 15, 16, 16 }, aid2 { 10, 15, 17, 9, 23, 14, 10, 14, 21, 8, 9, 10, 11, 12, 13, 15, 18, 16, 19, 14, 20, 17, 17, 22 }, order { single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 8241, 10, -4 }, { -36802, 10, -4 }, { -50745, 10, -4 }, { 10294, 10, -4 }, { 49478, 10, -4 }, { 29079, 10, -4 }, { 881, 10, -3 }, { -5762, 10, -4 }, { 16817, 10, -4 }, { 15406, 10, -4 }, { -13654, 10, -4 }, { -11776, 10, -4 }, { 30191, 10, -4 }, { 37242, 10, -4 }, { -2756, 10, -3 }, { -25683, 10, -4 }, { -33575, 10, -4 }, { -8945, 10, -4 }, { -5766, 10, -4 }, { 36234, 10, -4 }, { 33324, 10, -4 }, { -30202, 10, -4 }, { 16927, 10, -4 } }, y { { 2689, 10, -3 }, { -264, 10, -4 }, { 78, 10, -4 }, { -24865, 10, -4 }, { 1139, 10, -4 }, { 11842, 10, -4 }, { -47, 10, -3 }, { -323, 10, -4 }, { -12683, 10, -4 }, { 11266, 10, -4 }, { -347, 10, -4 }, { -183, 10, -4 }, { -12393, 10, -4 }, { 701, 10, -4 }, { -229, 10, -4 }, { -68, 10, -4 }, { -9, 10, -3 }, { -466, 10, -4 }, { -172, 10, -4 }, { -21383, 10, -4 }, { 2106, 10, -3 }, { 4, 10, -3 }, { -31964, 10, -4 } }, z { { -776, 10, -4 }, { 23017, 10, -4 }, { -6177, 10, -4 }, { -919, 10, -4 }, { 2252, 10, -4 }, { 744, 10, -4 }, { -892, 10, -4 }, { -2016, 10, -4 }, { -345, 10, -4 }, { -314, 10, -4 }, { 9486, 10, -4 }, { -146, 10, -2 }, { 688, 10, -4 }, { 1307, 10, -4 }, { 8405, 10, -4 }, { -15681, 10, -4 }, { -418, 10, -3 }, { 193, 10, -2 }, { -23663, 10, -4 }, { 1102, 10, -4 }, { 1125, 10, -4 }, { -25568, 10, -4 }, { -449, 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 "0342764F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 450336, 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 { 25371, 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 { "10219947 1 18410573985541789324", "10366900 7 17822003220818108381", "11471102 20 18409444786904988612", "11615757 297 18343582966770080415", "11796584 16 16443058366495717778", "12236239 1 17704069598932176943", "124424 183 17821442465155229400", "13140716 1 18266169725198465746", "13538477 17 17346025779631048735", "13965767 371 17056714424493252881", "14115302 16 17560509720490184511", "14251717 144 18411978061595294142", "14386348 63 17748828505538596947", "15219456 202 17894915156549143525", "15309172 13 18410014351013320986", "15375358 24 17821445738342360439", "15653759 3 17095242535705857137", "16945 1 18410582789834433957", "1813 80 18057902268305587076", "18175812 5 17531247296226767199", "18186145 218 18343585174541604172", "19049666 15 17678168300674806397", "19422 9 17489590026023379623", "200 152 18343576348478684951", "20201158 50 18113898238727929194", "20279233 1 17749111075869248075", "204376 136 18337390543337300734", "20600515 1 16153429424411964063", "20645476 183 17917421060612070047", "20645477 70 18263917761290481807", "23175994 123 18259706679195672004", "23402539 116 18272923930316853158", "23526113 38 17895467025497413019", "23557571 272 16950557736224385590", "23559900 14 16588021269504935730", "23598291 2 17845385361932223115", "26918003 58 18040715861516801897", "2748010 2 18123461679909201964", "3268164 11 14908174219287090593", "350125 39 17760653968102272320", "474 4 17844234340952019136", "568465 68 18113631091804264322", "7495541 125 17095530633796529332", "77492 1 17703789223430157749", "8272917 22 18270684156422458095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33874, 10, -2 }, { 824, 10, -2 }, { 169, 10, -2 }, { 138, 10, -2 }, { 85, 10, -2 }, { 46, 10, -2 }, { -4, 10, -1 }, { -43, 10, -2 }, { -82, 10, -2 }, { -156, 10, -2 }, { 3, 10, -2 }, { 208, 10, -2 }, { -4, 10, -2 }, { 11, 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 { 708099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1943, 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, 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 { "23", "1 -0.14", "10 0.25", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.62", "15 0.18", "16 -0.15", "17 0.18", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.37", "22 0.15", "23 0.45", "3 -0.18", "4 -0.53", "5 -0.57", "6 -0.54", "7 -0.03", "8 0.03", "9 0.08" } }, { 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 { 1, 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 { "5", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 6 7 9 10 13 14 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 9 } } }