PC-Compounds ::= { { id { id cid 65432626 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 15, 14, 20, 12, 6, 12, 21, 7, 31, 32, 7, 11, 10, 10, 13, 16, 12, 14, 15, 23, 13, 22, 24, 17, 18, 25, 26, 27, 19, 28, 19, 29, 30, 33, 34, 35 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -10411, 10, -4 }, { -28844, 10, -4 }, { -4739, 10, -4 }, { 4694, 10, -4 }, { 23765, 10, -4 }, { 18589, 10, -4 }, { 27911, 10, -4 }, { 45859, 10, -4 }, { -19247, 10, -4 }, { 41546, 10, -4 }, { 22903, 10, -4 }, { -5921, 10, -4 }, { 36538, 10, -4 }, { -30266, 10, -4 }, { -20922, 10, -4 }, { 60434, 10, -4 }, { -42964, 10, -4 }, { -3362, 10, -3 }, { -44641, 10, -4 }, { -40663, 10, -4 }, { 228, 10, -3 }, { 16381, 10, -4 }, { 48828, 10, -4 }, { 39787, 10, -4 }, { 62652, 10, -4 }, { 66314, 10, -4 }, { 63736, 10, -4 }, { -51982, 10, -4 }, { -34924, 10, -4 }, { -54523, 10, -4 }, { 30747, 10, -4 }, { 1403, 10, -3 }, { -37679, 10, -4 }, { -45116, 10, -4 }, { -47823, 10, -4 } }, y { { -22516, 10, -4 }, { 20474, 10, -4 }, { 16449, 10, -4 }, { -365, 10, -3 }, { -2356, 10, -3 }, { -912, 10, -4 }, { -1066, 10, -3 }, { 4928, 10, -4 }, { -981, 10, -4 }, { -7741, 10, -4 }, { 11757, 10, -4 }, { 4793, 10, -4 }, { 14677, 10, -4 }, { 7051, 10, -4 }, { -14696, 10, -4 }, { 8064, 10, -4 }, { 1367, 10, -4 }, { -20379, 10, -4 }, { -12347, 10, -4 }, { 27882, 10, -4 }, { -12929, 10, -4 }, { 19882, 10, -4 }, { -15325, 10, -4 }, { 24592, 10, -4 }, { 15617, 10, -4 }, { -83, 10, -3 }, { 11828, 10, -4 }, { 6955, 10, -4 }, { -31056, 10, -4 }, { -16786, 10, -4 }, { -3044, 10, -3 }, { -26189, 10, -4 }, { 38351, 10, -4 }, { 24758, 10, -4 }, { 27558, 10, -4 } }, z { { -6316, 10, -4 }, { 3265, 10, -4 }, { -6744, 10, -4 }, { 85, 10, -3 }, { 8121, 10, -4 }, { 552, 10, -4 }, { 411, 10, -3 }, { -202, 10, -4 }, { -1556, 10, -4 }, { 3733, 10, -4 }, { -3384, 10, -4 }, { -2662, 10, -4 }, { -3758, 10, -4 }, { 1383, 10, -4 }, { -3471, 10, -4 }, { -605, 10, -4 }, { 2408, 10, -4 }, { -2446, 10, -4 }, { 49, 10, -3 }, { 623, 10, -3 }, { 4157, 10, -4 }, { -6225, 10, -4 }, { 6522, 10, -4 }, { -6806, 10, -4 }, { -8221, 10, -4 }, { -3114, 10, -4 }, { 9127, 10, -4 }, { 4654, 10, -4 }, { -394, 10, -3 }, { 1282, 10, -4 }, { 10636, 10, -4 }, { 8356, 10, -4 }, { 7423, 10, -4 }, { 15738, 10, -4 }, { -2053, 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 "03E66C3200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 827508, 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 { 35533, 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 { "10411042 1 17908984654016763999", "10595046 47 18337673122083553316", "10616163 171 18411702118489358215", "11315181 36 18334294305513558732", "12107183 9 17905042547641149674", "12173636 292 18342731919032026797", "12236239 1 18187364346052997268", "12251169 10 18410855468728672029", "12390115 104 18058746705931158281", "13140716 1 18192998119233014563", "13167823 11 18409448094103756890", "14790565 3 18335990873757335284", "15042514 8 18196938988246091295", "15196674 1 18409729534868428690", "15442244 35 18337389327302360874", "17492 89 18410012100551366907", "17804303 29 18272652398052289009", "17844677 252 18343310292419190864", "1813 80 17022910020948371966", "19050596 39 18335417972015951218", "19422 9 18335139790925754635", "200 152 18409726300388718218", "20281475 54 18335976498063484298", "20510252 161 18202289087087486425", "21033648 29 15697994102857657530", "21065198 48 18408319960703111738", "21267235 1 18336836376259755350", "21421861 104 17824255995779261554", "21673915 165 18407758149137550246", "21709351 56 18260826021061896436", "2297311 6 18131082561782491756", "23402539 116 18272082838413224941", "23402655 69 18409449172472838068", "23557571 272 18201727262362924356", "23559900 14 18270672181637132817", "2916195 48 18058721546466445152", "34797466 226 17488754501072710452", "34934 24 18260823761355086776", "350125 39 18412263948094423865", "3545911 37 18409729568842999796", "4214541 1 18411419501035249612", "474 4 17749675202865215660", "5104073 3 18335697218036517856", "573450 72 18409722954577481464", "6327066 14 18191583048127438893", "7097593 13 18045773499083159250", "77779 3 18411138030606376042", "9709674 26 18410017632400373346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38262, 10, -2 }, { 1134, 10, -2 }, { 248, 10, -2 }, { 73, 10, -2 }, { 721, 10, -2 }, { 23, 10, -2 }, { 2, 10, -2 }, { 203, 10, -2 }, { 85, 10, -2 }, { -227, 10, -2 }, { 21, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -113, 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 { 824905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 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 { 5, 1, 18, 26, 28, 30, 24, 13, 31, 2, 22, 23, 27, 29, 20, 19, 16, 9, 3, 6, 15, 8, 10, 4, 7, 17, 25, 12, 11, 21, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.54", "13 -0.15", "14 0.08", "15 0.19", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.4", "4 -0.55", "5 -0.9", "6 0.12", "7 0.1", "8 -0.14", "9 0.09" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 7 8 10 11 13 rings", "6 9 14 15 17 18 19 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 0, covalent-unit 1, tautomers 2 } } }