PC-Compounds ::= { { id { id cid 130829 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18 }, aid2 { 5, 30, 16, 41, 10, 14, 15, 5, 6, 10, 19, 7, 11, 8, 20, 21, 9, 22, 23, 9, 24, 25, 26, 27, 28, 29, 12, 13, 16, 31, 17, 32, 33, 34, 35, 36, 37, 38, 18, 18, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 11, parity any, 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 }, conformers { { x { { -6023, 10, -4 }, { 31719, 10, -4 }, { -22427, 10, -4 }, { -13386, 10, -4 }, { -305, 10, -3 }, { -27632, 10, -4 }, { -4171, 10, -4 }, { -28045, 10, -4 }, { -18454, 10, -4 }, { -13756, 10, -4 }, { 11385, 10, -4 }, { 1501, 10, -3 }, { 20743, 10, -4 }, { -18017, 10, -4 }, { -23405, 10, -4 }, { 28119, 10, -4 }, { 3385, 10, -3 }, { 37539, 10, -4 }, { -10721, 10, -4 }, { -34547, 10, -4 }, { -31498, 10, -4 }, { 2111, 10, -4 }, { -395, 10, -4 }, { -25493, 10, -4 }, { -38242, 10, -4 }, { -21785, 10, -4 }, { -18651, 10, -4 }, { -3679, 10, -4 }, { -17411, 10, -4 }, { -3368, 10, -4 }, { 8178, 10, -4 }, { 18205, 10, -4 }, { -19993, 10, -4 }, { -7403, 10, -4 }, { -23756, 10, -4 }, { -26993, 10, -4 }, { -30675, 10, -4 }, { -13752, 10, -4 }, { 41197, 10, -4 }, { 47785, 10, -4 }, { 41132, 10, -4 } }, y { { 14977, 10, -4 }, { -16993, 10, -4 }, { -21942, 10, -4 }, { 289, 10, -4 }, { 11117, 10, -4 }, { 6034, 10, -4 }, { 23832, 10, -4 }, { 18344, 10, -4 }, { 29151, 10, -4 }, { -11796, 10, -4 }, { 5908, 10, -4 }, { -3273, 10, -4 }, { 10398, 10, -4 }, { -26748, 10, -4 }, { -33408, 10, -4 }, { -8009, 10, -4 }, { 5663, 10, -4 }, { -3542, 10, -4 }, { -2675, 10, -4 }, { -1381, 10, -4 }, { 8723, 10, -4 }, { 31826, 10, -4 }, { 21746, 10, -4 }, { 1547, 10, -3 }, { 22355, 10, -4 }, { 3296, 10, -3 }, { 37615, 10, -4 }, { -15789, 10, -4 }, { -8521, 10, -4 }, { 7786, 10, -4 }, { -6803, 10, -4 }, { 1768, 10, -3 }, { -19479, 10, -4 }, { -2948, 10, -3 }, { -35632, 10, -4 }, { -30115, 10, -4 }, { -4072, 10, -3 }, { -38425, 10, -4 }, { 9168, 10, -4 }, { -7148, 10, -4 }, { -19176, 10, -4 } }, z { { -16667, 10, -4 }, { 17365, 10, -4 }, { -3069, 10, -4 }, { 1309, 10, -4 }, { -316, 10, -3 }, { 2606, 10, -4 }, { 5609, 10, -4 }, { 11589, 10, -4 }, { 679, 10, -3 }, { -816, 10, -3 }, { -2556, 10, -4 }, { 7253, 10, -4 }, { -11825, 10, -4 }, { 10157, 10, -4 }, { -12289, 10, -4 }, { 7798, 10, -4 }, { -1128, 10, -3 }, { -147, 10, -3 }, { 11473, 10, -4 }, { 6767, 10, -4 }, { -7309, 10, -4 }, { 1466, 10, -4 }, { 15709, 10, -4 }, { 21864, 10, -4 }, { 11849, 10, -4 }, { -294, 10, -3 }, { 13749, 10, -4 }, { -9809, 10, -4 }, { -17977, 10, -4 }, { -22645, 10, -4 }, { 14881, 10, -4 }, { -19473, 10, -4 }, { 18085, 10, -4 }, { 1025, 10, -3 }, { 1307, 10, -3 }, { -22103, 10, -4 }, { -8584, 10, -4 }, { -13622, 10, -4 }, { -18471, 10, -4 }, { -115, 10, -3 }, { 16256, 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 "0001FF0D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 536155, 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 { 30446, 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 { "11578080 2 18044631282601204517", "12173636 292 18197497320550435084", "12553582 1 18125163989569931975", "12788726 201 18339651130490569451", "13032168 30 18116438235664259504", "13083527 12 17408492483657533859", "13140716 1 18269560596834889961", "13538477 17 18409172108032031508", "14081887 123 18270102639166998592", "14178342 30 18339348700542495170", "14787075 74 17618508022590044804", "15001771 113 18263360446354654025", "15279307 12 18262245413005305250", "15309172 13 18121788226895199561", "15375462 189 18261682583073481059", "15669948 3 18411706478023107708", "15906896 17 18338246989664545163", "16752209 62 18339353064076358149", "16945 1 18342743983368664997", "20028762 73 17846506967753140983", "20442098 301 18410860949481689330", "20510252 161 17986682480084157665", "20645476 183 18265065651434901308", "21452121 199 17768235061915249935", "21634736 98 18191036788078436164", "21731228 192 18052822446753747425", "21731516 1 18052822730174473087", "22112679 90 17982759624649002273", "22445834 79 18114750334812634200", "23184049 29 18198338644429231097", "23402539 116 18131628972592407285", "23419403 2 16896170582519389685", "23500284 5 18335140954978280899", "23557571 272 18130508625930377320", "23559900 14 18059581231494065604", "23598288 3 18338250361171869359", "23598291 2 18187374198919114062", "23598294 1 18270134503101988610", "23728640 28 18340767040045246283", "257057 1 18053932124780141679", "2748010 2 18056473087388157965", "427121 178 17127086454600440545", "43471831 8 17979923713752062817", "5845 1 12285672414638699413", "58807428 26 17981334387075749153", "6992083 37 18043806494529652052", "7364860 26 17190943173336921239", "77492 1 18188500077161482144", "81228 2 18272362083906510001", "84936 31 14926807710908112974", "90525 40 18118687616905123608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 55, 10, -1 }, { 344, 10, -2 }, { 139, 10, -2 }, { 404, 10, -2 }, { 123, 10, -2 }, { 1, 10, -2 }, { 14, 10, -1 }, { -49, 10, -2 }, { -395, 10, -2 }, { -17, 10, -2 }, { 4, 10, -1 }, { 32, 10, -2 }, { -161, 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 { 732893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 202, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 4, 34, 5, 13, 28, 54, 57, 12, 37, 33, 30, 51, 35, 14, 56, 53, 45, 29, 31, 46, 39, 48, 23, 17, 21, 58, 2, 38, 52, 47, 41, 27, 6, 43, 19, 49, 55, 1, 44, 40, 50, 36, 24, 22, 18, 32, 11, 26, 9, 16, 20, 25, 10, 7, 15, 8, 42, 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 { "19", "1 -0.68", "10 0.27", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.27", "15 0.27", "16 0.08", "17 -0.15", "18 -0.15", "2 -0.53", "3 -0.81", "30 0.4", "31 0.15", "32 0.15", "39 0.15", "40 0.15", "41 0.45", "5 0.42" } }, { 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 { 42, 10, -1 } }, { 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 acceptor", "1 1 donor", "1 2 donor", "1 3 cation", "6 11 12 13 16 17 18 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }