PC-Compounds ::= { { id { id cid 69859161 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 11, 6, 17, 4, 8, 19, 20, 9, 10, 7, 11, 14, 7, 12, 21, 17, 22, 15, 23, 16, 24, 13, 13, 25, 26, 27, 28, 29, 18, 30, 18, 31, 32, 33 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 3, lbottom 22, right 17, rtop 2, rbottom 32, parity any, type planar } }, 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 }, conformers { { x { { 64127, 10, -4 }, { 8602, 10, -4 }, { -24973, 10, -4 }, { -35955, 10, -4 }, { 37712, 10, -4 }, { 21147, 10, -4 }, { 24946, 10, -4 }, { -13913, 10, -4 }, { -35385, 10, -4 }, { -46795, 10, -4 }, { 4668, 10, -3 }, { 30116, 10, -4 }, { 42882, 10, -4 }, { 41332, 10, -4 }, { -45659, 10, -4 }, { -57068, 10, -4 }, { -1296, 10, -4 }, { -56501, 10, -4 }, { -29, 10, -1 }, { -21021, 10, -4 }, { 17872, 10, -4 }, { -16477, 10, -4 }, { -26987, 10, -4 }, { -47356, 10, -4 }, { 27228, 10, -4 }, { 49732, 10, -4 }, { 43695, 10, -4 }, { 49873, 10, -4 }, { 33094, 10, -4 }, { -45216, 10, -4 }, { -65508, 10, -4 }, { 1864, 10, -4 }, { -64499, 10, -4 } }, y { { 6705, 10, -4 }, { -10563, 10, -4 }, { -1308, 10, -3 }, { -3731, 10, -4 }, { 10884, 10, -4 }, { -6536, 10, -4 }, { 6804, 10, -4 }, { -13653, 10, -4 }, { 9651, 10, -4 }, { -8372, 10, -4 }, { 1625, 10, -4 }, { -15798, 10, -4 }, { -11718, 10, -4 }, { 25282, 10, -4 }, { 18393, 10, -4 }, { 367, 10, -4 }, { -1001, 10, -3 }, { 1375, 10, -3 }, { -23208, 10, -4 }, { -10289, 10, -4 }, { 1393, 10, -3 }, { -17358, 10, -4 }, { 13398, 10, -4 }, { -18771, 10, -4 }, { -26209, 10, -4 }, { -19077, 10, -4 }, { 29864, 10, -4 }, { 26341, 10, -4 }, { 3106, 10, -3 }, { 28813, 10, -4 }, { -3245, 10, -4 }, { -6302, 10, -4 }, { 20555, 10, -4 } }, z { { 8086, 10, -4 }, { -8875, 10, -4 }, { 828, 10, -3 }, { 448, 10, -3 }, { -2672, 10, -4 }, { -5069, 10, -4 }, { -6534, 10, -4 }, { -1938, 10, -4 }, { 8372, 10, -4 }, { -2969, 10, -4 }, { 2657, 10, -4 }, { 259, 10, -4 }, { 4122, 10, -4 }, { -44, 10, -2 }, { 4818, 10, -4 }, { -6524, 10, -4 }, { 539, 10, -4 }, { -263, 10, -3 }, { 9594, 10, -4 }, { 18138, 10, -4 }, { -10708, 10, -4 }, { -11837, 10, -4 }, { 14165, 10, -4 }, { -6079, 10, -4 }, { 1416, 10, -4 }, { 8255, 10, -4 }, { 526, 10, -3 }, { -11169, 10, -4 }, { -8739, 10, -4 }, { 7845, 10, -4 }, { -12327, 10, -4 }, { 10202, 10, -4 }, { -54, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429F75900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478343, 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 { 20297, 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 { "10595046 47 18342172276472825423", "11089746 13 18409725179671318374", "11128504 68 13542459882105889938", "117890 112 18411418397207321746", "12107183 9 17905042556263142035", "12507557 5 18334297582731516801", "12596602 18 16878229761226745561", "12633257 1 17531240708116161170", "13103583 49 12685099138292402261", "13167372 99 18411418367211258976", "13288520 33 9151170961567258859", "13551218 46 8718828687327136881", "13785724 45 17906449923153560794", "14123255 352 18410577292592806221", "14251764 38 18339648849699924537", "14350574 20 10087922982226037642", "14528608 73 18343585161271574109", "14576447 43 9727641605290933398", "15188451 53 16081942576015054443", "15196674 1 18410296908638164893", "15238133 3 18259992595822441148", "15348495 7 16805612507016639272", "19489759 90 18409728469827315755", "20157964 124 18411981330366223223", "20281475 54 8646771071371085431", "20300324 65 18130786746859344019", "20511986 3 18342160155547290083", "20645477 70 10735886066805771028", "20715895 44 18266742385667378265", "21054139 6 10519987059029953100", "21150785 3 10303811021689434642", "21315763 191 8070026692254209715", "21315764 268 18187641388687301525", "22950370 63 8934998179152957127", "23035841 295 8718829798968896176", "23402539 116 18341607118800615111", "235170 7 14764354786447899761", "23559900 14 18129105532702625830", "245318 6 17607261040397320196", "2767999 5 18273213101389849889", "2838139 119 18412259545410093037", "3268164 11 15051740746449058811", "33382 64 8935001485934624125", "3472631 163 18198627627985039749", "34797466 226 16702305689037750165", "351380 180 18409449167866510953", "351380 3 10809344446709336936", "4325135 7 18131347527669697439", "441001 317 18413389822236386739", "465052 167 11314027955113067538", "5104073 3 18041000665066917130", "6328613 192 18115038501860218852", "90127 26 18337687363678460506", "9841814 1 14129061456476029174", "9971528 1 18261398797673760966", "9981440 41 18408046200057890659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 1648, 10, -2 }, { 203, 10, -2 }, { 9, 10, -1 }, { 261, 10, -2 }, { 73, 10, -2 }, { -5, 10, -2 }, { 646, 10, -2 }, { -147, 10, -2 }, { -45, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 4, 10, -2 }, { -38, 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 { 767659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 34, 71, 101, 110, 107, 122, 6, 92, 57, 79, 17, 87, 65, 142, 26, 24, 19, 97, 119, 23, 43, 54, 96, 11, 64, 131, 21, 35, 81, 103, 3, 59, 63, 8, 47, 83, 2, 41, 139, 104, 141, 100, 31, 36, 132, 77, 22, 4, 14, 30, 95, 49, 5, 130, 112, 52, 80, 116, 78, 114, 113, 37, 74, 55, 61, 46, 136, 137, 28, 72, 66, 108, 12, 75, 68, 90, 117, 60, 124, 84, 128, 89, 39, 118, 121, 32, 123, 102, 13, 138, 91, 67, 134, 126, 20, 50, 70, 33, 86, 25, 29, 133, 140, 82, 129, 94, 88, 9, 58, 120, 105, 125, 38, 135, 10, 44, 56, 62, 93, 99, 69, 40, 42, 111, 85, 98, 48, 73, 76, 109, 106, 15, 127, 115, 53, 7, 16, 45, 18, 51 } } } } }, 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 -0.11", "10 -0.15", "11 0.11", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.07", "18 -0.15", "2 -0.16", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.14", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.29", "9 -0.15" } }, { 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 { 4, 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 { "4", "1 1 hydrophobe", "1 2 acceptor", "6 4 9 10 15 16 18 rings", "6 5 6 7 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }