PC-Compounds ::= { { id { id cid 58367772 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19 }, aid2 { 20, 15, 20, 9, 10, 13, 18, 21, 19, 21, 21, 29, 30, 9, 11, 12, 15, 11, 14, 22, 18, 19, 16, 23, 17, 24, 20, 17, 25, 26, 27, 28 }, order { single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { -3023, 10, -4 }, { -7073, 10, -4 }, { 15406, 10, -4 }, { -21905, 10, -4 }, { 34486, 10, -4 }, { 34121, 10, -4 }, { 54436, 10, -4 }, { -889, 10, -4 }, { -8674, 10, -4 }, { -225, 10, -2 }, { -9595, 10, -4 }, { 1347, 10, -3 }, { -3326, 10, -3 }, { -35413, 10, -4 }, { -4226, 10, -4 }, { -45406, 10, -4 }, { -46392, 10, -4 }, { 20996, 10, -4 }, { 20642, 10, -4 }, { 4481, 10, -4 }, { 40318, 10, -4 }, { -6806, 10, -4 }, { -31976, 10, -4 }, { -36297, 10, -4 }, { -54503, 10, -4 }, { -56313, 10, -4 }, { 16375, 10, -4 }, { 15752, 10, -4 }, { 59543, 10, -4 }, { 59267, 10, -4 } }, y { { 25684, 10, -4 }, { 23233, 10, -4 }, { 27915, 10, -4 }, { -629, 10, -4 }, { -11867, 10, -4 }, { -3694, 10, -4 }, { -7578, 10, -4 }, { -8123, 10, -4 }, { 3084, 10, -4 }, { -1431, 10, -3 }, { -19101, 10, -4 }, { -7983, 10, -4 }, { 7369, 10, -4 }, { -20219, 10, -4 }, { 16519, 10, -4 }, { 1752, 10, -4 }, { -1252, 10, -3 }, { -11874, 10, -4 }, { -3951, 10, -4 }, { 24015, 10, -4 }, { -7722, 10, -4 }, { -29397, 10, -4 }, { 17955, 10, -4 }, { -30857, 10, -4 }, { 7557, 10, -4 }, { -16814, 10, -4 }, { -15204, 10, -4 }, { -75, 10, -3 }, { -10512, 10, -4 }, { -4543, 10, -4 } }, z { { -20594, 10, -4 }, { 14814, 10, -4 }, { -1375, 10, -4 }, { 1459, 10, -4 }, { -10568, 10, -4 }, { 12097, 10, -4 }, { 1025, 10, -4 }, { 322, 10, -4 }, { 2259, 10, -4 }, { -1009, 10, -4 }, { -1738, 10, -4 }, { 501, 10, -4 }, { 2785, 10, -4 }, { -2206, 10, -4 }, { 4701, 10, -4 }, { 1651, 10, -4 }, { -933, 10, -4 }, { -1039, 10, -3 }, { 1158, 10, -3 }, { -5221, 10, -4 }, { 841, 10, -4 }, { -3554, 10, -4 }, { 4667, 10, -4 }, { -4132, 10, -4 }, { 2587, 10, -4 }, { -1811, 10, -4 }, { -19637, 10, -4 }, { 20734, 10, -4 }, { -7188, 10, -4 }, { 9366, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037A9F1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 582054, 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 { 40696, 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 { "10165383 225 16972833636098864484", "10989021 7 18336827584371951708", "11578080 2 17387383892018893876", "11680986 33 18046068421860566179", "12236239 1 17748827393358682898", "12422481 6 18120906629482395080", "12553582 1 18260255348277339187", "13132413 78 18411135814598573221", "13140716 1 18338806727351694387", "14181834 199 18263649626624325117", "14347332 77 18117838799025827246", "14614273 12 18047188557604656476", "14955137 171 18195274190080547449", "15196674 1 18340767134381162513", "15536298 74 18270118044829709849", "1601671 61 18263645057290811845", "16945 1 18338234869430249001", "17357779 13 18269255933419399653", "17804303 29 18341611542695914755", "1813 80 18333735714561260581", "18222031 100 18341599451893802699", "18769570 83 17459186292343886045", "200 152 16732701623473470002", "20600515 1 18412546539240190638", "20691752 17 17531797073694904665", "20905425 154 17764038255965100463", "21029758 27 18260551134332700779", "21033648 29 17489575754284976939", "21267235 1 18412552032704140603", "21501502 16 18196091273359869723", "22182313 1 18043222791189327101", "2297311 6 18342466907060964342", "23366157 5 17898007081925429909", "23402539 116 18412258415839014486", "23419403 2 18127381588548457192", "23557571 272 18270966743827151958", "23559900 14 18200878357903481926", "25147074 1 18198071468258511379", "3071541 158 18408323315388977117", "312423 11 18193285315575785187", "335352 9 18411981356594573295", "34934 24 18338231553663112803", "350125 39 18410298030215479353", "5104073 3 18268436905274545539", "6442390 28 17333664777538076704", "7364860 26 18126568053091209081", "7495541 125 17459205108827386875", "81228 2 18266757786939631666", "9709674 26 18120091951442753755", "9981440 41 17255399843365927161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40238, 10, -2 }, { 803, 10, -2 }, { 275, 10, -2 }, { 117, 10, -2 }, { 156, 10, -2 }, { 219, 10, -2 }, { -21, 10, -2 }, { -465, 10, -2 }, { 37, 10, -2 }, { -3, 10, -1 }, { -69, 10, -2 }, { 47, 10, -2 }, { 62, 10, -2 }, { -15, 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 { 88434, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 19, 21, 16, 15, 4, 14, 22, 20, 12, 8, 17, 2, 7, 3, 9, 10, 11, 6, 5, 13 } } } } }, 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 -0.21", "10 -0.2", "11 -0.15", "12 0.05", "13 -0.18", "14 -0.11", "15 0.65", "16 -0.15", "17 -0.15", "18 0.16", "19 0.16", "2 -0.57", "20 0.78", "21 0.72", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.4", "4 0.33", "5 -0.62", "6 -0.62", "7 -0.9", "8 -0.05", "9 -0.24" } }, { 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 { 3, 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 2 acceptor", "1 4 cation", "1 5 acceptor", "1 7 donor", "4 5 6 7 21 cation", "5 4 8 9 10 11 rings", "6 4 10 13 14 16 17 rings", "6 5 6 12 18 19 21 rings" } } }, count { heavy-atom 21, 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 5 } } }