PC-Compounds ::= { { id { id cid 67262343 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 8, 28, 13, 5, 13, 21, 5, 7, 8, 11, 7, 10, 12, 16, 9, 13, 14, 15, 17, 18, 12, 19, 20, 22, 23, 24, 25, 26, 27 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -8386, 10, -4 }, { -36601, 10, -4 }, { -13928, 10, -4 }, { 852, 10, -4 }, { -973, 10, -4 }, { 2484, 10, -3 }, { 13956, 10, -4 }, { -11133, 10, -4 }, { -23496, 10, -4 }, { 38679, 10, -4 }, { 9892, 10, -4 }, { 22816, 10, -4 }, { -2536, 10, -3 }, { -36342, 10, -4 }, { 45184, 10, -4 }, { 15797, 10, -4 }, { 38533, 10, -4 }, { 44908, 10, -4 }, { 8369, 10, -4 }, { 31206, 10, -4 }, { -14906, 10, -4 }, { -41532, 10, -4 }, { -35015, 10, -4 }, { -42932, 10, -4 }, { 45896, 10, -4 }, { 55297, 10, -4 }, { 39431, 10, -4 }, { -16606, 10, -4 } }, y { { -25417, 10, -4 }, { 13157, 10, -4 }, { 15878, 10, -4 }, { -3298, 10, -4 }, { 1058, 10, -3 }, { 673, 10, -4 }, { -811, 10, -3 }, { -11917, 10, -4 }, { -666, 10, -3 }, { -471, 10, -3 }, { 19396, 10, -4 }, { 14403, 10, -4 }, { 8202, 10, -4 }, { -14495, 10, -4 }, { -7683, 10, -4 }, { -18806, 10, -4 }, { -13851, 10, -4 }, { 2416, 10, -4 }, { 30136, 10, -4 }, { 21304, 10, -4 }, { 25979, 10, -4 }, { -12832, 10, -4 }, { -25272, 10, -4 }, { -11271, 10, -4 }, { 1363, 10, -4 }, { -11603, 10, -4 }, { -15119, 10, -4 }, { -30493, 10, -4 } }, z { { -1, 10, -1 }, { 1727, 10, -4 }, { 883, 10, -4 }, { -959, 10, -4 }, { -119, 10, -4 }, { -2707, 10, -4 }, { -2386, 10, -4 }, { -483, 10, -4 }, { 315, 10, -4 }, { -415, 10, -3 }, { -415, 10, -4 }, { -1679, 10, -4 }, { 1008, 10, -4 }, { 628, 10, -4 }, { 9334, 10, -4 }, { -3175, 10, -4 }, { -10217, 10, -4 }, { -9701, 10, -4 }, { 279, 10, -4 }, { -1897, 10, -4 }, { 1413, 10, -4 }, { 10131, 10, -4 }, { -504, 10, -4 }, { -751, 10, -3 }, { 15469, 10, -4 }, { 7866, 10, -4 }, { 14953, 10, -4 }, { -269, 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 "0402578700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 360347, 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 { 30471, 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 { "10062212 137 18410005529155782755", "10130415 120 18335420175434407336", "10608611 8 18341049721765367929", "10967382 1 18267026046370518167", "11132069 177 18341895147538482668", "11543360 7 15792022237089590078", "11769659 78 18409165549542955020", "12032990 46 18411707603188527182", "12251169 10 18411696629958477570", "124424 183 18260263031941806150", "13140716 1 18411423925189246481", "13380535 76 18341614772015618079", "13690532 89 18408602573719568103", "13862211 1 18339358673541491295", "14144814 61 18410013247380571890", "14325111 11 18411141367627536797", "15196674 1 18410857684963614060", "15375462 189 17968091980726182562", "15442244 35 18410012169343819516", "15536298 74 18342740771107647936", "15775835 57 18187652362112029317", "16945 1 18412835676348730708", "17804303 29 18413673508910316516", "1813 80 17096370523937866710", "18511873 20 18334013887019343800", "18522853 276 18341894112319515144", "19422 9 18113624516325300422", "200 152 18060128869445926119", "20510252 161 18201723959068863408", "20645476 183 17823441424845238798", "21267235 1 18338245941386874902", "21501502 16 18338802337241158764", "21501925 9 18339635737353972352", "232386 152 18411140255631537804", "2334 1 18339365283179155029", "23366157 5 17970064650826940028", "23402539 116 18271233958895222582", "23463225 33 18408042905516643972", "23552423 10 18045786955336633492", "23559900 14 18272093747899324958", "2748010 2 18410857693954475429", "335352 9 18338518538655388829", "43471831 8 18263643978679501498", "5104073 3 18411140268041939960", "528886 8 18411698747071444913", "53812653 166 18342455898500336088", "54173680 148 18193560188459885115", "69090 78 18343297059155063823", "7364860 26 18198345267770383672", "74978 22 18336828701126583308", "8809292 202 18261961850400429035", "9709674 26 18342183284194664222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29197, 10, -2 }, { 676, 10, -2 }, { 207, 10, -2 }, { 69, 10, -2 }, { 249, 10, -2 }, { 3, 10, -2 }, { -4, 10, -2 }, { 15, 10, -1 }, { -91, 10, -2 }, { -79, 10, -2 }, { 0, 10, 0 }, { 36, 10, -2 }, { 6, 10, -2 }, { -28, 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 { 626925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 0.14", "11 -0.15", "12 -0.15", "13 0.62", "14 0.14", "16 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.37", "28 0.45", "3 -0.55", "4 0.03", "5 0.12", "6 -0.14", "7 -0.15", "8 0.05", "9 -0.12" } }, { 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 { 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 { "6", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 4 5 8 9 13 rings", "6 4 5 6 7 11 12 rings" } } }, count { heavy-atom 15, 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 15 } } }