PC-Compounds ::= { { id { id cid 985526 }, 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 { br, br, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 15, 16, 12, 18, 13, 19, 11, 9, 10, 11, 10, 12, 10, 13, 17, 15, 14, 14, 20, 16, 17, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, 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 }, conformers { { x { { 42885, 10, -4 }, { 52571, 10, -4 }, { -34976, 10, -4 }, { -30881, 10, -4 }, { 13198, 10, -4 }, { 7488, 10, -4 }, { -13998, 10, -4 }, { -11916, 10, -4 }, { 11759, 10, -4 }, { -6887, 10, -4 }, { 16417, 10, -4 }, { -27401, 10, -4 }, { -25381, 10, -4 }, { -33712, 10, -4 }, { 31067, 10, -4 }, { 35098, 10, -4 }, { 24428, 10, -4 }, { -27938, 10, -4 }, { -2182, 10, -3 }, { -44497, 10, -4 }, { 27694, 10, -4 }, { -21979, 10, -4 }, { -2164, 10, -3 }, { -35317, 10, -4 }, { -15779, 10, -4 }, { -27699, 10, -4 }, { -15431, 10, -4 } }, y { { 19718, 10, -4 }, { -13899, 10, -4 }, { -22468, 10, -4 }, { 24758, 10, -4 }, { 20278, 10, -4 }, { -2359, 10, -4 }, { -1259, 10, -3 }, { 11418, 10, -4 }, { -15349, 10, -4 }, { -1112, 10, -4 }, { 8426, 10, -4 }, { -11057, 10, -4 }, { 12213, 10, -4 }, { 1212, 10, -4 }, { 5138, 10, -4 }, { -7603, 10, -4 }, { -17617, 10, -4 }, { -34833, 10, -4 }, { 35728, 10, -4 }, { 2148, 10, -4 }, { -28145, 10, -4 }, { -35841, 10, -4 }, { -35881, 10, -4 }, { -4291, 10, -3 }, { 35706, 10, -4 }, { 44953, 10, -4 }, { 35665, 10, -4 } }, z { { -1076, 10, -4 }, { -938, 10, -4 }, { -322, 10, -4 }, { -344, 10, -4 }, { 1512, 10, -4 }, { 433, 10, -4 }, { 5, 10, -3 }, { 42, 10, -4 }, { 814, 10, -4 }, { 16, 10, -3 }, { 576, 10, -4 }, { -204, 10, -4 }, { -213, 10, -4 }, { -349, 10, -4 }, { -203, 10, -4 }, { -173, 10, -4 }, { 591, 10, -4 }, { -162, 10, -4 }, { -194, 10, -4 }, { -554, 10, -4 }, { 936, 10, -4 }, { 8971, 10, -4 }, { -906, 10, -3 }, { -283, 10, -4 }, { 8942, 10, -4 }, { -329, 10, -4 }, { -9089, 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 "000F09B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 611769, 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 { 35522, 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 18266460004299905507", "10608611 8 18411697664776843384", "10616163 171 18411700971859703734", "10967382 1 18051131384916663001", "11405975 8 18410292476337209458", "12173636 292 18266173929555152381", "12403259 226 18270114746495286728", "12500047 106 18266173933459527812", "12553582 1 18051688043038985767", "13140716 1 18341054107137610289", "138480 1 16249127287278051429", "14178342 30 18336809919456326354", "14790565 3 17547017329922961976", "14965852 173 18411981355755874371", "15042514 8 18409454704580814427", "15196674 1 18410575115197354886", "15442244 35 18337389323402934992", "15536298 74 18413670227792588256", "16945 1 18410570686933124473", "17492 89 18410012178145452282", "18186145 218 17967810527366654774", "19930381 70 17905887337696839841", "20510252 161 18341333378717002841", "20645477 56 18265055738982671933", "21065198 57 18411136892730335866", "21267235 1 18410582755649106690", "21501502 16 18408323285076240504", "221490 88 18337960090329061154", "2306618 200 18201445748736588417", "23402539 116 18343293757148016325", "23557571 272 18201723903624360076", "23558518 356 18260835924728758520", "23559900 14 18413100659163013520", "2748010 2 17980748652357745305", "2871803 45 18263637519111770783", "3091708 16 9131033410262209369", "335352 9 18194402191339315604", "350125 39 18410016507049993305", "4214541 1 18410575046372493556", "5104073 3 18412263960652012594", "53777708 50 18336554892867306924", "58051976 100 18410012100608603278", "58051976 378 18339642364488692196", "633830 44 17022912237584188056", "77779 3 18410857668279376692", "7832392 63 18338232648705518016", "8809292 202 18335423486416849499", "9709674 26 18342741767286931302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36536, 10, -2 }, { 894, 10, -2 }, { 368, 10, -2 }, { 6, 10, -1 }, { 658, 10, -2 }, { 6, 10, -1 }, { -1, 10, -2 }, { -151, 10, -2 }, { -31, 10, -2 }, { -324, 10, -2 }, { -3, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 746623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2165, 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, 6, 2, 5, 4, 3 } } } } }, 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 -0.11", "10 0.74", "11 0.62", "12 0.39", "13 0.39", "14 -0.15", "15 0.12", "16 0.12", "17 0.38", "18 0.28", "19 0.28", "2 -0.11", "20 0.15", "21 0.06", "3 -0.36", "4 -0.36", "5 -0.57", "6 -0.11", "7 -0.62", "8 -0.62", "9 -0.51" } }, { 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 { "7", "1 1 hydrophobe", "1 2 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 9 acceptor", "6 6 9 11 15 16 17 rings", "6 7 8 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }