PC-Compounds ::= { { id { id cid 67442221 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15 }, aid2 { 8, 25, 9, 5, 9, 13, 12, 26, 27, 6, 10, 8, 11, 8, 9, 15, 12, 16, 14, 17, 14, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { -11936, 10, -4 }, { -29207, 10, -4 }, { -6191, 10, -4 }, { 42291, 10, -4 }, { 5052, 10, -4 }, { 2902, 10, -4 }, { -2142, 10, -3 }, { -10928, 10, -4 }, { -19346, 10, -4 }, { 18255, 10, -4 }, { 14044, 10, -4 }, { 29161, 10, -4 }, { -3849, 10, -4 }, { 27056, 10, -4 }, { -35884, 10, -4 }, { 20276, 10, -4 }, { 12769, 10, -4 }, { 1708, 10, -4 }, { 1694, 10, -4 }, { -13245, 10, -4 }, { 35429, 10, -4 }, { -41046, 10, -4 }, { -37376, 10, -4 }, { -40874, 10, -4 }, { -21223, 10, -4 }, { 50195, 10, -4 }, { 43822, 10, -4 } }, y { { -27351, 10, -4 }, { 16984, 10, -4 }, { 14232, 10, -4 }, { 6732, 10, -4 }, { 5367, 10, -4 }, { -8537, 10, -4 }, { -5243, 10, -4 }, { -13599, 10, -4 }, { 9588, 10, -4 }, { 1027, 10, -3 }, { -17127, 10, -4 }, { 1591, 10, -4 }, { 28666, 10, -4 }, { -12105, 10, -4 }, { -9468, 10, -4 }, { 20949, 10, -4 }, { -27926, 10, -4 }, { 3136, 10, -3 }, { 31567, 10, -4 }, { 34264, 10, -4 }, { -19027, 10, -4 }, { -4886, 10, -4 }, { -20241, 10, -4 }, { -6254, 10, -4 }, { -29978, 10, -4 }, { 425, 10, -4 }, { 16719, 10, -4 } }, z { { -68, 10, -3 }, { 567, 10, -4 }, { -215, 10, -4 }, { 49, 10, -4 }, { -254, 10, -4 }, { -78, 10, -4 }, { 44, 10, -4 }, { -251, 10, -4 }, { 207, 10, -4 }, { -27, 10, -3 }, { 46, 10, -3 }, { 62, 10, -4 }, { -387, 10, -4 }, { 488, 10, -4 }, { 257, 10, -4 }, { -468, 10, -4 }, { 77, 10, -3 }, { -9423, 10, -4 }, { 8594, 10, -4 }, { -466, 10, -4 }, { 825, 10, -4 }, { 8769, 10, -4 }, { 1203, 10, -4 }, { -8948, 10, -4 }, { -1505, 10, -4 }, { 166, 10, -4 }, { -387, 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 "0405162D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 538492, 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 { 30469, 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 { "10608611 8 18412540990321844192", "10967382 1 18338516442679536998", "11132069 177 18412821361444396208", "12032990 46 18410581703281833899", "12382932 28 18411700958879382216", "13140716 1 17906457980136622523", "13221675 6 18410857702133037646", "13380535 76 18412259502396993126", "13897977 150 18339357444689740533", "14144814 61 18410011022434622778", "14325111 11 18410856521122350888", "15196674 1 18410573950797000514", "15442244 35 18121215385996033970", "15536298 74 18342458097850801526", "15775835 57 18339084787191152880", "16945 1 18338797947868783239", "17804303 29 18340768140110475850", "193761 8 17617941773689776487", "19868273 325 18410011073968949004", "20510252 161 18271808994929007801", "20588541 1 18341334473880973882", "20871998 184 18272653445802899847", "21029758 11 18342731966414161105", "21029758 27 18188219817713107957", "21267235 1 18410020956673126122", "21501502 16 18339077082125331850", "22802520 49 17985844635054134822", "2334 1 18410855443249024943", "23402539 116 18343010125480908343", "23463225 33 18408041797056372404", "23557571 272 18272944838212388412", "23559900 14 18343585132304165628", "2748010 2 18338801113396778615", "353137 74 18335414643105092946", "5104073 3 18410573951139996810", "528886 8 18411412873905700977", "53812653 166 18342736303898509744", "6333449 129 18411697673192438292", "7364860 26 17981044437791193257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28699, 10, -2 }, { 525, 10, -2 }, { 26, 10, -1 }, { 59, 10, -2 }, { 166, 10, -2 }, { 51, 10, -2 }, { 0, 10, 0 }, { -12, 10, -2 }, { 8, 10, -2 }, { -91, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -5, 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 { 620378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1583, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.1", "13 0.3", "14 -0.15", "15 0.14", "16 0.15", "17 0.15", "2 -0.57", "21 0.15", "25 0.45", "26 0.4", "27 0.4", "3 -0.48", "4 -0.9", "5 0.12", "6 0.03", "7 -0.12", "8 0.05", "9 0.62" } }, { 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 { 0, 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 2 acceptor", "1 4 cation", "1 4 donor", "6 3 5 6 7 8 9 rings", "6 5 6 10 11 12 14 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 14 } } }