PC-Compounds ::= { { id { id cid 70231344 }, 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 }, element { s, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 11, 14, 17, 36, 17, 21, 14, 21, 32, 7, 8, 12, 23, 9, 24, 25, 11, 26, 27, 10, 28, 29, 11, 13, 15, 16, 14, 17, 18, 30, 19, 31, 20, 33, 20, 34, 35, 22, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 23, 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 }, conformers { { x { { 15332, 10, -4 }, { 40176, 10, -4 }, { 24549, 10, -4 }, { 39621, 10, -4 }, { 39938, 10, -4 }, { -21457, 10, -4 }, { -17515, 10, -4 }, { -11969, 10, -4 }, { -3311, 10, -4 }, { 6398, 10, -4 }, { 229, 10, -3 }, { -3598, 10, -3 }, { 20636, 10, -4 }, { 26725, 10, -4 }, { -43323, 10, -4 }, { -41987, 10, -4 }, { 28151, 10, -4 }, { -56676, 10, -4 }, { -55337, 10, -4 }, { -62682, 10, -4 }, { 4567, 10, -3 }, { 60749, 10, -4 }, { -20217, 10, -4 }, { -24579, 10, -4 }, { -17691, 10, -4 }, { -13396, 10, -4 }, { -14366, 10, -4 }, { -144, 10, -4 }, { -3454, 10, -4 }, { -38755, 10, -4 }, { -36578, 10, -4 }, { 46463, 10, -4 }, { -62392, 10, -4 }, { -60005, 10, -4 }, { -73073, 10, -4 }, { 45137, 10, -4 }, { 64281, 10, -4 }, { 64376, 10, -4 }, { 64674, 10, -4 } }, y { { -1536, 10, -3 }, { 21182, 10, -4 }, { 32638, 10, -4 }, { -29775, 10, -4 }, { -6148, 10, -4 }, { 2459, 10, -4 }, { 15763, 10, -4 }, { -9031, 10, -4 }, { 20142, 10, -4 }, { 8765, 10, -4 }, { -4424, 10, -4 }, { -122, 10, -3 }, { 9774, 10, -4 }, { -2582, 10, -4 }, { -756, 10, -3 }, { 1741, 10, -4 }, { 22072, 10, -4 }, { -10939, 10, -4 }, { -1638, 10, -4 }, { -7978, 10, -4 }, { -19106, 10, -4 }, { -18775, 10, -4 }, { 4105, 10, -4 }, { 23753, 10, -4 }, { 14655, 10, -4 }, { -17636, 10, -4 }, { -12378, 10, -4 }, { 28302, 10, -4 }, { 24048, 10, -4 }, { -9943, 10, -4 }, { 6458, 10, -4 }, { 1655, 10, -4 }, { -15883, 10, -4 }, { 618, 10, -4 }, { -10621, 10, -4 }, { 29637, 10, -4 }, { -12314, 10, -4 }, { -14949, 10, -4 }, { -28859, 10, -4 } }, z { { 295, 10, -4 }, { 5528, 10, -4 }, { -6354, 10, -4 }, { 939, 10, -4 }, { 182, 10, -4 }, { -4157, 10, -4 }, { 2729, 10, -4 }, { 77, 10, -4 }, { -1222, 10, -4 }, { -567, 10, -4 }, { -215, 10, -4 }, { -1752, 10, -4 }, { -495, 10, -4 }, { -35, 10, -4 }, { -11773, 10, -4 }, { 10483, 10, -4 }, { -895, 10, -4 }, { -9561, 10, -4 }, { 12698, 10, -4 }, { 2675, 10, -4 }, { 66, 10, -3 }, { 76, 10, -3 }, { -14969, 10, -4 }, { 165, 10, -4 }, { 13645, 10, -4 }, { -6579, 10, -4 }, { 10256, 10, -4 }, { 5373, 10, -4 }, { -11473, 10, -4 }, { -21341, 10, -4 }, { 18615, 10, -4 }, { -53, 10, -4 }, { -17361, 10, -4 }, { 22242, 10, -4 }, { 4405, 10, -4 }, { 5141, 10, -4 }, { 8846, 10, -4 }, { -8818, 10, -4 }, { 2322, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FA53000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575201, 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 { 4071, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17458348502631395403", "10411042 1 18337671902455194574", "10912923 1 17846222198066495873", "12107183 9 18126858101413733705", "12166972 35 18201719544195709832", "12236239 1 18059858394181159979", "12403259 226 18335414617541621812", "12403259 415 17749101189059988479", "12596602 18 17060613395593954450", "12616971 3 18202004335208977743", "13009979 54 18059863800880672752", "13073987 5 18342742966173299777", "13140716 1 18339927120588646066", "13533116 47 18343301491840998728", "13760787 5 18412261766250706261", "13862211 1 18336825295466002594", "13911852 28 18193271884722817010", "13955234 65 18339921636084123544", "14170010 4 18410571812657693672", "14350574 20 18260268529489603454", "14739800 52 17059484283183216424", "14767858 380 18188225225752219454", "14790565 3 17399245629634010836", "14849402 71 17917142914288170904", "15196674 1 18411698781732110389", "15250474 111 17988633151509651215", "17844677 252 18410014321454900277", "17980427 23 13541592367864124208", "1813 80 18340218375142125470", "18222031 100 18337663136152883866", "200 152 18413386519242999163", "20028762 73 18201434770394939814", "20612939 158 18409728491069894309", "20645477 70 18334007315434531311", "21033648 29 17458613532779657959", "21049683 271 18261120682005184052", "21065198 48 18202288017915007681", "21267235 1 18411424985697982614", "21682296 61 18339083687785390319", "21709351 56 18410006598992822045", "21792934 111 18342731902385356041", "221490 88 18335420127873587308", "22182313 1 18042382721287442164", "22393880 68 17895743007522162437", "23402539 116 18341890749819162231", "23522609 53 18125192426675200760", "23557571 272 14261366738217317859", "23559900 14 18334575793316804962", "23569914 152 17253672051622773015", "239999 70 17894629292258359424", "25147074 1 18270698496769996976", "3004659 81 18259980466133215987", "312423 11 18410022009003462657", "314194 84 18336550421727444962", "335352 9 18338515223436703373", "3421961 26 18410292502112346184", "34797466 226 16371016251651617535", "350125 39 18339927025983242944", "46194498 28 17458064880835610532", "465052 167 18412831274176564238", "5104073 3 18130513015408176835", "59755656 215 18337111263273761236", "67856867 119 18201997759112913785", "7970288 3 18265608797495301890", "8863177 126 17896052077653883019", "90127 26 17894344489114712245", "9709674 26 18334576866968958009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43401, 10, -2 }, { 1386, 10, -2 }, { 27, 10, -1 }, { 88, 10, -2 }, { 702, 10, -2 }, { 104, 10, -2 }, { -3, 10, -2 }, { -79, 10, -1 }, { -101, 10, -2 }, { -476, 10, -2 }, { 19, 10, -2 }, { 114, 10, -2 }, { -4, 10, -2 }, { -62, 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 { 92512, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 5, 7, 2, 8, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.18", "11 -0.14", "12 -0.14", "13 -0.09", "14 0.1", "15 -0.15", "16 -0.15", "17 0.81", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.57", "22 0.06", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.57", "5 -0.49", "6 0.14", "8 0.18", "9 0.18" } }, { 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 { 48, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 2 3 17 anion", "5 1 10 11 13 14 rings", "6 12 15 16 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }