PC-Compound ::= { id { id cid 4189244 }, 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 }, element { o, o, o, o, n, n, n, n, 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 }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 5, 6, 5, 6, 11, 12, 17, 33, 34, 18, 35, 36, 10, 11, 13, 12, 14, 19, 20, 15, 23, 16, 24, 17, 21, 18, 22, 19, 20, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -13852, 10, -4 }, { 13852, 10, -4 }, { 5327, 10, -4 }, { -5327, 10, -4 }, { -7192, 10, -4 }, { 7192, 10, -4 }, { -49237, 10, -4 }, { 49236, 10, -4 }, { -7247, 10, -4 }, { 7247, 10, -4 }, { -14104, 10, -4 }, { 14104, 10, -4 }, { -14327, 10, -4 }, { 14328, 10, -4 }, { -28266, 10, -4 }, { 28267, 10, -4 }, { -35126, 10, -4 }, { 35125, 10, -4 }, { -28045, 10, -4 }, { 28045, 10, -4 }, { -35604, 10, -4 }, { 35604, 10, -4 }, { -8989, 10, -4 }, { 899, 10, -3 }, { -33653, 10, -4 }, { 33654, 10, -4 }, { -41552, 10, -4 }, { -28751, 10, -4 }, { -42166, 10, -4 }, { 42168, 10, -4 }, { 41552, 10, -4 }, { 28751, 10, -4 }, { -54633, 10, -4 }, { -54042, 10, -4 }, { 54632, 10, -4 }, { 54041, 10, -4 } }, y { { 25422, 10, -4 }, { -25421, 10, -4 }, { 1741, 10, -3 }, { -1741, 10, -3 }, { 17756, 10, -4 }, { -17756, 10, -4 }, { 1786, 10, -4 }, { -1786, 10, -4 }, { 356, 10, -4 }, { -357, 10, -4 }, { 9119, 10, -4 }, { -9119, 10, -4 }, { -7971, 10, -4 }, { 797, 10, -3 }, { -7537, 10, -4 }, { 7537, 10, -4 }, { 1224, 10, -4 }, { -1224, 10, -4 }, { 9553, 10, -4 }, { -9552, 10, -4 }, { -16568, 10, -4 }, { 16567, 10, -4 }, { -14812, 10, -4 }, { 14811, 10, -4 }, { 16283, 10, -4 }, { -16281, 10, -4 }, { -10724, 10, -4 }, { -22781, 10, -4 }, { -23353, 10, -4 }, { 23352, 10, -4 }, { 10723, 10, -4 }, { 22781, 10, -4 }, { -4114, 10, -4 }, { 8211, 10, -4 }, { 4112, 10, -4 }, { -8213, 10, -4 } }, z { { 21143, 10, -4 }, { 21144, 10, -4 }, { 14081, 10, -4 }, { 14081, 10, -4 }, { 13807, 10, -4 }, { 13808, 10, -4 }, { -4195, 10, -4 }, { -4196, 10, -4 }, { -3577, 10, -4 }, { -3577, 10, -4 }, { 4836, 10, -4 }, { 4836, 10, -4 }, { -12242, 10, -4 }, { -12242, 10, -4 }, { -12492, 10, -4 }, { -12492, 10, -4 }, { -408, 10, -3 }, { -4079, 10, -4 }, { 4585, 10, -4 }, { 4586, 10, -4 }, { -21867, 10, -4 }, { -21868, 10, -4 }, { -18811, 10, -4 }, { -18812, 10, -4 }, { 11036, 10, -4 }, { 11037, 10, -4 }, { -28965, 10, -4 }, { -27737, 10, -4 }, { -16317, 10, -4 }, { -16318, 10, -4 }, { -28966, 10, -4 }, { -27738, 10, -4 }, { -10372, 10, -4 }, { 1967, 10, -4 }, { -10375, 10, -4 }, { 1964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003FEC3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1128371, 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 { 61059, 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 { "10863032 1 17530971331614040907", "11370993 70 17603874415997747571", "11640471 11 18193854651296314688", "12119455 92 16877661283755447812", "12236239 1 18410575067483210093", "12553582 1 17988063553130932255", "12592029 89 17240760670786054042", "12714826 92 16200159772135242596", "12788726 201 18200876163232735545", "13009979 54 18123736561526226738", "13140716 1 17531532104667668672", "13538477 17 18200585878740075545", "13544653 18 14548747217508065996", "13583140 156 17463154361184375081", "13965767 371 17477225837692109920", "14787075 74 18197760288813299840", "14817 1 17127575732378141107", "15309172 13 17458641016016876212", "15375462 189 18339348704774217187", "1601671 61 17845942806370950729", "16752209 62 17915732090492902977", "16945 1 17917441894833855424", "17349148 13 18334574629729028594", "1813 80 17757545262120917090", "18186145 218 17967248723842649198", "18219364 16 17313117344977062094", "192875 21 18335707143780304468", "19765921 60 18334296504167230829", "19862831 5 18410855473013064151", "200 152 18335137591891975790", "20600515 1 17417802937969142441", "20645477 70 17095519552981424178", "20691752 17 18263909094315360897", "21285901 2 16629977538009742485", "21756936 100 17905655169514425732", "22112679 90 18198900323067032321", "228727 97 18412547591417390465", "23382010 3 18116145765043763470", "23402539 116 17918268753621833076", "23419403 2 17331986308481144777", "23557571 272 16845577478765125416", "23559900 14 17131562626650898780", "4340502 62 17896058597756525313", "474 4 18040721367870571188", "633830 44 18187660084531734998", "77492 1 18410575058893275436", "81228 2 17417829304731018465", "8272917 22 17895756171623486743", "9981440 41 17478320294470367648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40935, 10, -2 }, { 72, 10, -1 }, { 208, 10, -2 }, { 205, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 7, 10, -2 }, { 0, 10, 0 }, { -385, 10, -2 }, { 0, 10, 0 }, { 121, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -228, 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 { 898114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.52", "11 0.13", "12 0.13", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 0.1", "18 0.1", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.14", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.52", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "4 -0.52", "5 0.91", "6 0.91", "7 -0.9", "8 -0.9" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "6 10 12 14 16 18 20 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 22, 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 1 } }