PC-Compounds ::= { { id { id cid 54176189 }, 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 { o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 16, 17, 15, 18, 35, 18, 8, 8, 9, 15, 26, 12, 11, 13, 11, 12, 18, 24, 14, 14, 25, 27, 16, 28, 29, 19, 20, 21, 30, 22, 31, 23, 32, 23, 33, 34 }, order { single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { -36621, 10, -4 }, { -13037, 10, -4 }, { 40952, 10, -4 }, { 55324, 10, -4 }, { 58902, 10, -4 }, { 56641, 10, -4 }, { -1875, 10, -4 }, { 51982, 10, -4 }, { 11544, 10, -4 }, { 34736, 10, -4 }, { 21322, 10, -4 }, { 38372, 10, -4 }, { 15181, 10, -4 }, { 28594, 10, -4 }, { -12996, 10, -4 }, { -25938, 10, -4 }, { -48868, 10, -4 }, { 44673, 10, -4 }, { -52338, 10, -4 }, { -57822, 10, -4 }, { -64764, 10, -4 }, { -70248, 10, -4 }, { -73718, 10, -4 }, { 18276, 10, -4 }, { 8195, 10, -4 }, { -3723, 10, -4 }, { 31288, 10, -4 }, { -25417, 10, -4 }, { -26779, 10, -4 }, { -45753, 10, -4 }, { -5517, 10, -3 }, { -67495, 10, -4 }, { -77222, 10, -4 }, { -83398, 10, -4 }, { 47682, 10, -4 } }, y { { -5987, 10, -4 }, { -16816, 10, -4 }, { 28531, 10, -4 }, { 16509, 10, -4 }, { -12346, 10, -4 }, { -12336, 10, -4 }, { 3904, 10, -4 }, { -10683, 10, -4 }, { 344, 10, -4 }, { 6678, 10, -4 }, { 10241, 10, -4 }, { -6784, 10, -4 }, { -13118, 10, -4 }, { -16682, 10, -4 }, { -4544, 10, -4 }, { 3183, 10, -4 }, { -1972, 10, -4 }, { 17299, 10, -4 }, { 11536, 10, -4 }, { -11407, 10, -4 }, { 1561, 10, -3 }, { -7335, 10, -4 }, { 6175, 10, -4 }, { 20683, 10, -4 }, { -21335, 10, -4 }, { 13912, 10, -4 }, { -27214, 10, -4 }, { 9424, 10, -4 }, { 9457, 10, -4 }, { 19152, 10, -4 }, { -21943, 10, -4 }, { 26121, 10, -4 }, { -14682, 10, -4 }, { 9344, 10, -4 }, { 35629, 10, -4 } }, z { { -6929, 10, -4 }, { -4502, 10, -4 }, { -5197, 10, -4 }, { 767, 10, -3 }, { -806, 10, -3 }, { 13776, 10, -4 }, { -331, 10, -3 }, { 2258, 10, -4 }, { -1929, 10, -4 }, { 463, 10, -4 }, { -925, 10, -4 }, { 847, 10, -4 }, { -1547, 10, -4 }, { -159, 10, -4 }, { -4447, 10, -4 }, { -5781, 10, -4 }, { -2146, 10, -4 }, { 1505, 10, -4 }, { -2323, 10, -4 }, { 2889, 10, -4 }, { 2534, 10, -4 }, { 7745, 10, -4 }, { 7567, 10, -4 }, { -1096, 10, -4 }, { -2259, 10, -4 }, { -35, 10, -2 }, { 126, 10, -4 }, { -14771, 10, -4 }, { 3188, 10, -4 }, { -6395, 10, -4 }, { 3053, 10, -4 }, { 2343, 10, -4 }, { 11662, 10, -4 }, { 11336, 10, -4 }, { -445, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033AA9BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819462, 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 { 55976, 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 { "10 15 18187363276522062993", "10299344 5 17821733810077789751", "10411042 1 17979356362022613910", "11089746 13 15985094207184618843", "12166972 35 18113904861705241237", "12236239 1 18131631201316248471", "12403259 415 18040707052591684109", "125118 31 18343022164501410609", "12516196 113 11314031279460387775", "12596602 18 18334859433358011745", "12616971 3 18201992244216566095", "12730499 353 18260551112863581002", "12788726 201 17346328080846409185", "13167372 99 18343022168611514593", "13533116 47 17917711284300128810", "13785724 45 17909552757408798454", "14251732 16 18336548313309381019", "14251764 18 18410009952903240103", "14341114 176 18409169917793889437", "14849402 71 18265337377152965189", "14933364 13 18410577284235123053", "15183329 4 15698005141229634321", "15348495 7 18260270793411882107", "15475509 35 16661189370671559498", "15716309 27 17167866340305403707", "1577012 14 18131629019166894269", "17844677 252 18335708226106684301", "18222031 100 15068340116095073759", "20281389 69 18342457050053010625", "21150785 3 12107795102850539395", "21267235 1 18411703141350587430", "21315763 28 18411981356399556523", "23081809 10 18059850701488518925", "23522609 53 17606145933853834757", "23536379 177 18411138030870126889", "239999 70 18342743975021733206", "29717793 49 17418097594268634044", "3004659 81 18412827971615244932", "3178227 256 18334852797776379746", "3663271 9 18409732868195522131", "4073 2 18041565852714428978", "4093350 32 17847061087010883518", "4340502 62 17894628162434261706", "5104073 3 18336256950600868546", "542803 24 17704070707508460581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42815, 10, -2 }, { 2044, 10, -2 }, { 198, 10, -2 }, { 83, 10, -2 }, { 1975, 10, -2 }, { 75, 10, -2 }, { -1, 10, -1 }, { 229, 10, -2 }, { -482, 10, -2 }, { -224, 10, -2 }, { 2, 10, -2 }, { -11, 10, -2 }, { -7, 10, -2 }, { -7, 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 { 919074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 65, 38, 72, 64, 81, 51, 75, 48, 78, 79, 82, 74, 55, 10, 44, 20, 11, 17, 84, 37, 33, 23, 27, 52, 29, 26, 83, 42, 63, 40, 50, 24, 47, 18, 32, 67, 73, 62, 56, 2, 77, 19, 76, 30, 60, 85, 3, 12, 71, 45, 7, 61, 49, 43, 66, 25, 22, 16, 14, 28, 34, 46, 68, 6, 5, 39, 58, 21, 41, 4, 54, 59, 35, 36, 8, 53, 70, 80, 57, 31, 15, 13, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.09", "11 -0.15", "12 0.13", "13 -0.15", "14 -0.15", "15 0.57", "16 0.34", "17 0.08", "18 0.63", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 18 anion", "6 17 19 20 21 22 23 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 3 } } }