PC-Compounds ::= { { id { id cid 60157962 }, 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, 44, 45, 46, 47, 48, 49 }, element { o, o, n, n, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 9, 16, 16, 6, 11, 13, 16, 17, 42, 6, 8, 9, 24, 12, 25, 8, 10, 11, 26, 27, 28, 10, 29, 30, 31, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 18, 19, 20, 43, 21, 44, 22, 45, 22, 46, 23, 47, 48, 49 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 8, top 10, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 5, bottom 10, below 29, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -284, 10, -4 }, { 7842, 10, -4 }, { -4109, 10, -3 }, { 21853, 10, -4 }, { -19979, 10, -4 }, { -31623, 10, -4 }, { -33088, 10, -4 }, { -25967, 10, -4 }, { -13496, 10, -4 }, { -22144, 10, -4 }, { -45159, 10, -4 }, { -26428, 10, -4 }, { -52655, 10, -4 }, { -38001, 10, -4 }, { -48211, 10, -4 }, { 9787, 10, -4 }, { 34748, 10, -4 }, { 45892, 10, -4 }, { 36328, 10, -4 }, { 58616, 10, -4 }, { 49053, 10, -4 }, { 60197, 10, -4 }, { 73807, 10, -4 }, { -12669, 10, -4 }, { -3693, 10, -3 }, { -36449, 10, -4 }, { -18116, 10, -4 }, { -32745, 10, -4 }, { -13366, 10, -4 }, { -16188, 10, -4 }, { -26431, 10, -4 }, { -50343, 10, -4 }, { -52211, 10, -4 }, { -20562, 10, -4 }, { -19751, 10, -4 }, { -5847, 10, -3 }, { -59314, 10, -4 }, { -34214, 10, -4 }, { -42866, 10, -4 }, { -56925, 10, -4 }, { -43821, 10, -4 }, { 21443, 10, -4 }, { 44799, 10, -4 }, { 28179, 10, -4 }, { 67224, 10, -4 }, { 50171, 10, -4 }, { 80345, 10, -4 }, { 73386, 10, -4 }, { 7832, 10, -3 } }, y { { -13453, 10, -4 }, { 773, 10, -3 }, { 1128, 10, -4 }, { -10421, 10, -4 }, { -5257, 10, -4 }, { 4955, 10, -4 }, { -22417, 10, -4 }, { -18786, 10, -4 }, { -8614, 10, -4 }, { -19903, 10, -4 }, { -12976, 10, -4 }, { 19216, 10, -4 }, { 10105, 10, -4 }, { 29137, 10, -4 }, { 24527, 10, -4 }, { -4142, 10, -4 }, { -4648, 10, -4 }, { -12622, 10, -4 }, { 9027, 10, -4 }, { -6919, 10, -4 }, { 14729, 10, -4 }, { 6756, 10, -4 }, { 12847, 10, -4 }, { -1954, 10, -4 }, { 4976, 10, -4 }, { -32833, 10, -4 }, { -26062, 10, -4 }, { -1814, 10, -3 }, { -165, 10, -4 }, { -28982, 10, -4 }, { -17086, 10, -4 }, { -15773, 10, -4 }, { -14463, 10, -4 }, { 19715, 10, -4 }, { 22214, 10, -4 }, { 9565, 10, -4 }, { 712, 10, -3 }, { 39075, 10, -4 }, { 30032, 10, -4 }, { 31168, 10, -4 }, { 25315, 10, -4 }, { -20436, 10, -4 }, { -23292, 10, -4 }, { 15819, 10, -4 }, { -13237, 10, -4 }, { 25392, 10, -4 }, { 7483, 10, -4 }, { 23257, 10, -4 }, { 12578, 10, -4 } }, z { { -2424, 10, -4 }, { -5294, 10, -4 }, { -2888, 10, -4 }, { -578, 10, -4 }, { 8905, 10, -4 }, { 7772, 10, -4 }, { -102, 10, -4 }, { 1289, 10, -3 }, { -4697, 10, -4 }, { -10634, 10, -4 }, { -204, 10, -3 }, { 5341, 10, -4 }, { -3458, 10, -4 }, { 4393, 10, -4 }, { -5958, 10, -4 }, { -2988, 10, -4 }, { -212, 10, -4 }, { 2397, 10, -4 }, { -2462, 10, -4 }, { 2755, 10, -4 }, { -2103, 10, -4 }, { 504, 10, -4 }, { 881, 10, -4 }, { 16367, 10, -4 }, { 17412, 10, -4 }, { -18, 10, -3 }, { 15274, 10, -4 }, { 21463, 10, -4 }, { -11663, 10, -4 }, { -12155, 10, -4 }, { -20312, 10, -4 }, { -11292, 10, -4 }, { 6242, 10, -4 }, { -3908, 10, -4 }, { 13504, 10, -4 }, { 5836, 10, -4 }, { -11644, 10, -4 }, { 1762, 10, -4 }, { 14184, 10, -4 }, { -5762, 10, -4 }, { -15986, 10, -4 }, { 115, 10, -3 }, { 4163, 10, -4 }, { -4545, 10, -4 }, { 4779, 10, -4 }, { -389, 10, -3 }, { 7842, 10, -4 }, { 4263, 10, -4 }, { -9087, 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 "0395F00A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535616, 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 { 30453, 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 18260836994138757153", "10014705 185 18409730642843247627", "10291535 26 18412547604851003145", "10366900 7 15913329087498100178", "10411042 1 17979353394063081823", "10595046 47 18337389439562451618", "11089746 13 18412819175437800844", "11315181 36 17822291344145847238", "11370993 144 18260829255045753790", "12107183 9 17904478511467509186", "12236239 1 18335136501534927754", "12596602 18 17822009826150665128", "12616971 3 16226054405326017214", "13073987 5 18333731329959268970", "13167372 99 18408882932880377672", "13403585 85 18411980286335495449", "13583140 156 17632854248245096038", "13785724 45 17834109746327471290", "13911987 19 16988842778337752965", "14251764 75 17623579649060200785", "15196674 1 18410856555830151432", "15461852 350 17346587600266378222", "17093844 174 18411978087976774400", "17844677 252 18337398244176596348", "17980427 23 18408609162589869093", "19489759 90 18410573998136651419", "20281389 69 18409448077087463552", "20511986 3 18334563634322516112", "21033648 29 17988349442969831832", "21065198 48 18335135389217584482", "21150785 3 12967123944047719952", "21236236 1 18410854365043552165", "23081809 10 18040997371787057214", "23402539 116 18413383237993545351", "23559900 14 18272081729758313856", "2838139 119 18337665300980191397", "300161 21 18408882941153905106", "314173 85 16370723734308980502", "32027 91 17629500600758710366", "34797466 226 17560529498962450892", "4073 2 18040722498075101066", "4214541 1 18410293605581402476", "441001 317 18411700984649172849", "445580 37 18339653308403167540", "484985 159 12468929766409363833", "5104073 3 18260822697047074002", "5283173 99 18411979130963315529", "531348 171 18202563951703931550", "559249 180 18337387149891351746", "5969126 39 18271237352890577519", "6327066 14 18264765459766493309", "90127 26 18339092535882042450", "9981440 41 18336552633957362595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45163, 10, -2 }, { 163, 10, -1 }, { 264, 10, -2 }, { 88, 10, -2 }, { 2469, 10, -2 }, { 86, 10, -2 }, { 9, 10, -2 }, { 66, 10, -1 }, { 0, 10, 0 }, { -365, 10, -2 }, { 3, 10, -2 }, { -61, 10, -2 }, { -16, 10, -2 }, { -13, 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 { 967166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2485, 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, 18, 41, 21, 8, 48, 58, 55, 51, 40, 31, 27, 56, 23, 39, 16, 42, 13, 35, 22, 28, 6, 17, 60, 29, 47, 36, 53, 33, 50, 30, 19, 57, 38, 59, 3, 15, 25, 43, 49, 52, 11, 12, 24, 46, 20, 37, 26, 7, 44, 54, 5, 45, 4, 9, 2, 34, 14, 32, 10 } } } } }, 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 -0.43", "11 0.27", "13 0.27", "16 0.78", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.14", "3 -0.81", "4 -0.55", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "6 0.27", "9 0.28" } }, { 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 { 56, 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 2 acceptor", "1 3 cation", "1 4 donor", "6 17 18 19 20 21 22 rings", "6 3 6 12 13 14 15 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }