PC-Compounds ::= { { id { id cid 130380 }, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, element { cl, cl, o, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20 }, aid2 { 19, 21, 14, 6, 11, 14, 7, 12, 13, 7, 8, 22, 9, 23, 10, 24, 25, 10, 26, 27, 28, 29, 16, 17, 30, 31, 32, 33, 34, 35, 15, 18, 36, 37, 19, 38, 20, 39, 40, 41, 42, 21, 21, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 9, below 23, parity clockwise, type tetrahedral } }, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -31257, 10, -4 }, { -46031, 10, -4 }, { 16295, 10, -4 }, { 6135, 10, -4 }, { 18128, 10, -4 }, { 18136, 10, -4 }, { 1614, 10, -3 }, { 22823, 10, -4 }, { 26413, 10, -4 }, { 2502, 10, -3 }, { -6756, 10, -4 }, { 31382, 10, -4 }, { 16421, 10, -4 }, { 6236, 10, -4 }, { -753, 10, -3 }, { -12113, 10, -4 }, { -12542, 10, -4 }, { -6853, 10, -4 }, { -24419, 10, -4 }, { -24845, 10, -4 }, { -30784, 10, -4 }, { 26083, 10, -4 }, { 6463, 10, -4 }, { 32332, 10, -4 }, { 15874, 10, -4 }, { 24345, 10, -4 }, { 36814, 10, -4 }, { 16251, 10, -4 }, { 33756, 10, -4 }, { 32656, 10, -4 }, { 32535, 10, -4 }, { 3988, 10, -3 }, { 16525, 10, -4 }, { 6683, 10, -4 }, { 24257, 10, -4 }, { -12514, 10, -4 }, { -13551, 10, -4 }, { -7123, 10, -4 }, { -7993, 10, -4 }, { -16921, 10, -4 }, { -2046, 10, -4 }, { -1133, 10, -4 }, { -29671, 10, -4 } }, y { { 16741, 10, -4 }, { 16507, 10, -4 }, { -31008, 10, -4 }, { -10353, 10, -4 }, { 1569, 10, -3 }, { -2777, 10, -4 }, { 1218, 10, -3 }, { -3644, 10, -4 }, { 18786, 10, -4 }, { 10756, 10, -4 }, { -3673, 10, -4 }, { 11455, 10, -4 }, { 30081, 10, -4 }, { -24087, 10, -4 }, { -30187, 10, -4 }, { 2495, 10, -4 }, { -4066, 10, -4 }, { -44863, 10, -4 }, { 8875, 10, -4 }, { 2312, 10, -4 }, { 8781, 10, -4 }, { -752, 10, -3 }, { 15974, 10, -4 }, { -9101, 10, -4 }, { -8894, 10, -4 }, { 29382, 10, -4 }, { 17925, 10, -4 }, { 1419, 10, -3 }, { 11727, 10, -4 }, { 626, 10, -4 }, { 14568, 10, -4 }, { 15944, 10, -4 }, { 32424, 10, -4 }, { 33427, 10, -4 }, { 36087, 10, -4 }, { -24751, 10, -4 }, { -29461, 10, -4 }, { 2364, 10, -4 }, { -9142, 10, -4 }, { -48836, 10, -4 }, { -50824, 10, -4 }, { -46197, 10, -4 }, { 2128, 10, -4 } }, z { { -20469, 10, -4 }, { 8324, 10, -4 }, { -4608, 10, -4 }, { 1021, 10, -4 }, { -13305, 10, -4 }, { 3382, 10, -4 }, { 669, 10, -4 }, { 17993, 10, -4 }, { 9785, 10, -4 }, { 22629, 10, -4 }, { 2661, 10, -4 }, { -17787, 10, -4 }, { -15235, 10, -4 }, { -2847, 10, -4 }, { -5325, 10, -4 }, { -825, 10, -3 }, { 14998, 10, -4 }, { -927, 10, -3 }, { -6676, 10, -4 }, { 16573, 10, -4 }, { 5737, 10, -4 }, { -2393, 10, -4 }, { 4097, 10, -4 }, { 18453, 10, -4 }, { 2462, 10, -3 }, { 11613, 10, -4 }, { 6568, 10, -4 }, { 28252, 10, -4 }, { 29144, 10, -4 }, { -18353, 10, -4 }, { -28267, 10, -4 }, { -12601, 10, -4 }, { -25944, 10, -4 }, { -11481, 10, -4 }, { -10489, 10, -4 }, { -1341, 10, -3 }, { 3783, 10, -4 }, { -17892, 10, -4 }, { 23431, 10, -4 }, { -10891, 10, -4 }, { -1442, 10, -4 }, { -18512, 10, -4 }, { 26313, 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 "0001FD4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 873427, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 17981365383459130705", "10871710 139 17177165163070134509", "11578080 2 13276856295596808078", "11582403 64 16957544020665626701", "12035759 4 17684928389972437806", "12633257 1 17385442115988148369", "12788726 201 17762901369800855415", "128993 33 18044390545389003428", "13134695 92 17839733773143784360", "13681431 1 17835254349877182807", "13911987 19 17834715645310132134", "13965767 371 18337372869056722632", "14022347 108 17258224493322956802", "14251751 93 18044391628136876532", "15852999 172 18058144267794891390", "16752209 62 18052818336433491759", "16945 1 18055897827841824905", "17134986 127 18337690696615144004", "17357779 13 17689985748481341638", "17876694 64 17107016274020624104", "1813 80 16982657810947367063", "18981168 100 18057896933428892248", "19765921 60 17560786737285567433", "20511035 2 17968360308628898520", "20600515 1 16374653203898104820", "20905425 154 16600082722571341784", "21524375 3 18115880752676892972", "21731516 1 8935008100242502833", "22112679 90 17545039767633245818", "2255824 54 18128537055236739387", "23419403 2 15681323097288802619", "23526113 38 17465125759599292531", "23557571 272 17479169121546012778", "23558518 356 18192989542257502466", "23559900 14 18265344902340817139", "238 59 18115569522625809341", "2748010 2 17829028936520605700", "298252 57 18044404787985438052", "3060560 45 18337686234128078524", "350125 39 18341621472296819354", "3729539 64 17616867259273292198", "6442390 28 18127994064244217371", "68419 9 17828192526426501418", "6992083 37 18046313522938361418", "7097593 13 16878489185725340416", "81228 2 17548706630364233194", "84936 31 18197774410750028327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42008, 10, -2 }, { 559, 10, -2 }, { 4, 10, 0 }, { 205, 10, -2 }, { 395, 10, -2 }, { 542, 10, -2 }, { 17, 10, -2 }, { -478, 10, -2 }, { 77, 10, -2 }, { -51, 10, -2 }, { -223, 10, -2 }, { -47, 10, -2 }, { -107, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 855822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 49, 53, 42, 54, 11, 40, 37, 21, 46, 45, 28, 27, 20, 50, 36, 47, 24, 16, 39, 55, 33, 41, 51, 12, 6, 48, 38, 44, 43, 22, 19, 29, 26, 35, 52, 32, 9, 34, 13, 14, 23, 8, 25, 10, 31, 5, 2, 18, 7, 3, 4, 15, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 0.12", "12 0.27", "13 0.27", "14 0.57", "15 0.06", "16 -0.15", "17 -0.15", "19 0.18", "2 -0.18", "20 -0.15", "21 0.18", "3 -0.57", "38 0.15", "39 0.15", "4 -0.48", "43 0.15", "5 -0.81", "6 0.3", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "5", "1 18 hydrophobe", "1 3 acceptor", "1 5 cation", "5 6 7 8 9 10 rings", "6 11 16 17 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }