PC-Compounds ::= { { id { id cid 46702124 }, 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 { o, o, o, o, o, 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 }, isotope { { aid 7, value 13 }, { aid 9, value 13 }, { aid 12, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 12, 11, 28, 9, 15, 29, 20, 30, 8, 9, 11, 9, 10, 12, 13, 16, 17, 14, 21, 15, 22, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 12018, 10, -4 }, { 23793, 10, -4 }, { -845, 10, -4 }, { 57509, 10, -4 }, { -6229, 10, -3 }, { 17272, 10, -4 }, { -6583, 10, -4 }, { 2109, 10, -3 }, { 2921, 10, -4 }, { -21169, 10, -4 }, { 26962, 10, -4 }, { -1324, 10, -4 }, { 34614, 10, -4 }, { 40485, 10, -4 }, { 44304, 10, -4 }, { -29054, 10, -4 }, { -27104, 10, -4 }, { -42872, 10, -4 }, { -40922, 10, -4 }, { -48807, 10, -4 }, { -7218, 10, -4 }, { 37612, 10, -4 }, { 48029, 10, -4 }, { -24615, 10, -4 }, { -21119, 10, -4 }, { -48962, 10, -4 }, { -45424, 10, -4 }, { 14178, 10, -4 }, { 62805, 10, -4 }, { -6467, 10, -3 } }, y { { -20258, 10, -4 }, { 26485, 10, -4 }, { 18176, 10, -4 }, { -6694, 10, -4 }, { 289, 10, -3 }, { 3302, 10, -4 }, { -4744, 10, -4 }, { -10024, 10, -4 }, { 6639, 10, -4 }, { -2757, 10, -4 }, { 1332, 10, -3 }, { -17004, 10, -4 }, { -13409, 10, -4 }, { 991, 10, -3 }, { -3424, 10, -4 }, { -9031, 10, -4 }, { 5413, 10, -4 }, { -7136, 10, -4 }, { 7309, 10, -4 }, { 1035, 10, -4 }, { -2602, 10, -3 }, { -23791, 10, -4 }, { 17706, 10, -4 }, { -15391, 10, -4 }, { 10347, 10, -4 }, { -12037, 10, -4 }, { 13692, 10, -4 }, { 27701, 10, -4 }, { 1422, 10, -4 }, { 8821, 10, -4 } }, z { { 2028, 10, -4 }, { -299, 10, -3 }, { -269, 10, -3 }, { 1074, 10, -4 }, { 179, 10, -4 }, { -505, 10, -4 }, { 265, 10, -4 }, { 1011, 10, -4 }, { -1077, 10, -4 }, { 253, 10, -4 }, { -1502, 10, -4 }, { 169, 10, -3 }, { 1544, 10, -4 }, { -967, 10, -4 }, { 555, 10, -4 }, { -9392, 10, -4 }, { 9877, 10, -4 }, { -9415, 10, -4 }, { 9854, 10, -4 }, { 209, 10, -4 }, { 2839, 10, -4 }, { 2726, 10, -4 }, { -174, 10, -3 }, { -17013, 10, -4 }, { 17497, 10, -4 }, { -16962, 10, -4 }, { 17409, 10, -4 }, { -3019, 10, -4 }, { 239, 10, -4 }, { 7511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C89E2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618349, 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 { 40625, 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 18130784598806211407", "10411042 1 18048595916000236010", "10688039 33 17749107751375027708", "10906281 52 18338534005634208278", "11089746 13 17774995783074239977", "11471102 20 18407759244338243604", "12011746 2 18334582326236479086", "12107183 9 17552086091205780803", "12236239 1 18131350813103374631", "12403259 415 18113889472689434333", "13140716 1 18263362654516587658", "13167823 11 18272650173206748647", "13760787 5 18260551138659297364", "13862211 1 18336261263391637418", "14386348 63 17167866357131663259", "15196674 1 18337953505632285494", "15536298 74 18272088314063977680", "15788980 27 18186800283687254463", "15848702 151 18131074775244356078", "16945 1 18335137596814755274", "17834072 33 18343581871722335575", "18186145 218 18335414690318162726", "18681886 176 18060410352580366298", "19489759 90 16271929298690666043", "200 152 18272647957129983883", "20612939 158 18335702771033929868", "20645477 70 18408322159636988687", "21033648 29 17386271173408912821", "21267235 1 18412271622551998815", "21641784 216 17750251226884106156", "21709351 56 18410567388451054101", "23184049 59 18334860536563193588", "23402539 116 17989200460569300191", "23402655 69 18343018917030789911", "23557571 272 14764354812259577291", "23559900 14 17774714372247531176", "23569943 247 17911531900014409958", "26918003 58 17967818244932347027", "29717793 49 17847063267931039124", "335352 9 18409449194079667134", "34797466 226 16128378224087942704", "350125 39 18408886218151168204", "3545911 37 18412826885025598243", "4214541 1 18413107264822376829", "4340502 62 16081083788750889344", "474 4 18409169939078542507", "5104073 3 18337389460441047115", "602551 16 15625928893774096663", "67856867 119 18058441170083555136", "7495541 125 16298682662587993383", "8272917 22 18412266103608837407", "9971528 1 18342455942014543784", "9981440 41 17334761475893527232", "9999458 23 17822292413998775566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 113, 10, -1 }, { 179, 10, -2 }, { 81, 10, -2 }, { 474, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { 19, 10, -2 }, { -5, 10, -2 }, { -142, 10, -2 }, { 9, 10, -2 }, { 64, 10, -2 }, { 0, 10, 0 }, { -79, 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 { 85746, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 201, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, 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 { "30", "1 -0.16", "10 0.03", "11 0.08", "12 -0.07", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 -0.01", "8 0.08", "9 0.47" } }, { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 1 6 7 8 9 12 rings", "6 10 16 17 18 19 20 rings", "6 6 8 11 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 24 } } }