PC-Compounds ::= { { id { id cid 9971539 }, 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 { o, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 4, 8, 9, 4, 5, 23, 24, 25, 26, 6, 27, 28, 14, 29, 30, 8, 10, 12, 31, 10, 32, 33, 12, 13, 16, 15, 17, 34, 35, 36, 18, 20, 19, 37, 21, 38, 19, 39, 40, 22, 41, 22, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, 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 { { 7915, 10, -4 }, { -24544, 10, -4 }, { -45875, 10, -4 }, { -38946, 10, -4 }, { -61128, 10, -4 }, { -67656, 10, -4 }, { -3461, 10, -4 }, { -15975, 10, -4 }, { -17362, 10, -4 }, { -4005, 10, -4 }, { 21916, 10, -4 }, { 8686, 10, -4 }, { 28093, 10, -4 }, { -8282, 10, -3 }, { 40939, 10, -4 }, { 28312, 10, -4 }, { 21803, 10, -4 }, { 47228, 10, -4 }, { 40943, 10, -4 }, { 47118, 10, -4 }, { 28091, 10, -4 }, { 40725, 10, -4 }, { -42128, 10, -4 }, { -43112, 10, -4 }, { -42463, 10, -4 }, { -41381, 10, -4 }, { -63937, 10, -4 }, { -64839, 10, -4 }, { -64703, 10, -4 }, { -64156, 10, -4 }, { -19695, 10, -4 }, { -22287, 10, -4 }, { 4118, 10, -4 }, { -86137, 10, -4 }, { -86655, 10, -4 }, { -87281, 10, -4 }, { 2355, 10, -3 }, { 1195, 10, -3 }, { 57102, 10, -4 }, { 45918, 10, -4 }, { 5699, 10, -3 }, { 23123, 10, -4 }, { 45614, 10, -4 } }, y { { 106, 10, -2 }, { 10095, 10, -4 }, { -2628, 10, -4 }, { 10941, 10, -4 }, { -152, 10, -3 }, { -1533, 10, -3 }, { 9409, 10, -4 }, { 10504, 10, -4 }, { 8754, 10, -4 }, { 8302, 10, -4 }, { 8207, 10, -4 }, { 9428, 10, -4 }, { -4222, 10, -4 }, { -14306, 10, -4 }, { -4628, 10, -4 }, { 20062, 10, -4 }, { -16254, 10, -4 }, { 7403, 10, -4 }, { 19661, 10, -4 }, { -17055, 10, -4 }, { -2851, 10, -3 }, { -2891, 10, -3 }, { -7666, 10, -4 }, { -9019, 10, -4 }, { 16044, 10, -4 }, { 17424, 10, -4 }, { 4373, 10, -4 }, { 3855, 10, -4 }, { -21292, 10, -4 }, { -20659, 10, -4 }, { 11517, 10, -4 }, { 8215, 10, -4 }, { 7273, 10, -4 }, { -8653, 10, -4 }, { -932, 10, -3 }, { -24288, 10, -4 }, { 29693, 10, -4 }, { -16404, 10, -4 }, { 7328, 10, -4 }, { 28893, 10, -4 }, { -17606, 10, -4 }, { -37744, 10, -4 }, { -38456, 10, -4 } }, z { { 22682, 10, -4 }, { -3589, 10, -4 }, { -1259, 10, -4 }, { -276, 10, -3 }, { -485, 10, -4 }, { 202, 10, -4 }, { 2023, 10, -4 }, { 71, 10, -2 }, { -15183, 10, -4 }, { -11844, 10, -4 }, { 4329, 10, -4 }, { 10384, 10, -4 }, { 2175, 10, -4 }, { 603, 10, -4 }, { -3749, 10, -4 }, { 697, 10, -4 }, { 577, 10, -3 }, { -7347, 10, -4 }, { -5133, 10, -4 }, { -5904, 10, -4 }, { 3558, 10, -4 }, { -2268, 10, -4 }, { 7743, 10, -4 }, { -9744, 10, -4 }, { -11807, 10, -4 }, { 5742, 10, -4 }, { 8326, 10, -4 }, { -9295, 10, -4 }, { -8511, 10, -4 }, { 912, 10, -3 }, { 17211, 10, -4 }, { -248, 10, -2 }, { -18902, 10, -4 }, { 9371, 10, -4 }, { -8357, 10, -4 }, { 1108, 10, -4 }, { 236, 10, -3 }, { 10365, 10, -4 }, { -11916, 10, -4 }, { -7961, 10, -4 }, { -10445, 10, -4 }, { 6389, 10, -4 }, { -3988, 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 "0098275300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 471583, 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 { 30472, 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 { "10498660 4 14418434156252061428", "10595046 47 18410860953813976185", "11089746 13 10735884958973311653", "117089 54 17770512940634422175", "12107183 9 17764877888033750105", "12236239 1 17917434173215977744", "12553582 1 17060326393178579532", "12623949 98 18340776948650947119", "12633257 1 16917064499630607639", "12730499 353 18336829783674886088", "12788726 201 17489596623245945641", "13009979 54 17558270917606577202", "13073987 5 18131069316446612801", "13533116 47 18342457067153336339", "1361 2 18114749346732903044", "13955234 65 18200021966830531728", "14576447 43 18340209566834256662", "14617045 38 18410858797861583047", "15348495 7 11743831504618911141", "15352257 5 18409449215776406579", "15475509 35 18130781257237532115", "15537594 2 18202560717936078711", "17492 89 18126004867046741302", "17844677 252 18409453557587533357", "20281389 69 10735886071565007127", "20645477 70 18334856087277742264", "20715895 44 8286209353067003079", "21267235 1 18130511842908497846", "21344244 181 18040722467657227331", "21344244 246 18339373959899693822", "22950370 63 18341896268952546273", "23516275 137 17986138299660630575", "23522609 53 17985857967324257489", "23559900 14 18336540603859357145", "239999 70 17749105625255147009", "2838139 119 9511464395124370747", "3323516 105 18260548879569750992", "33382 64 18412829079700996259", "3411729 13 15840405159933149128", "3472631 163 15285935714011387100", "34797466 226 17458346377261127701", "4340502 62 18342167917070347064", "439807 62 18408041789136844515", "46194498 28 17822291313901923789", "465052 167 18059858359220100255", "5104073 3 17846214415332879985", "5281201 14 18041843900729211052", "54039377 194 18129947776264171118", "57527295 17 17460599104898213256", "6025842 7 18409169948075009884", "6327066 14 17607822900357547652", "7970288 3 17834957469254422646", "9841814 1 16630513042979275872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4419, 10, -1 }, { 1586, 10, -2 }, { 262, 10, -2 }, { 113, 10, -2 }, { 3706, 10, -2 }, { 173, 10, -2 }, { 23, 10, -2 }, { 927, 10, -2 }, { -195, 10, -2 }, { -31, 10, -1 }, { 1, 10, -2 }, { -25, 10, -2 }, { -38, 10, -2 }, { 21, 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 { 954965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2461, 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, 85, 11, 86, 84, 18, 92, 60, 57, 22, 46, 78, 76, 112, 41, 5, 51, 104, 74, 68, 14, 40, 118, 97, 42, 50, 44, 108, 124, 8, 70, 23, 63, 61, 73, 58, 80, 45, 4, 9, 82, 67, 35, 59, 100, 13, 69, 36, 107, 33, 54, 52, 71, 32, 109, 55, 16, 20, 49, 72, 37, 111, 48, 3, 89, 17, 126, 30, 90, 87, 125, 53, 88, 12, 28, 116, 120, 93, 96, 81, 99, 117, 43, 21, 94, 106, 2, 98, 119, 38, 121, 102, 75, 56, 15, 103, 105, 19, 7, 66, 64, 25, 83, 95, 113, 62, 127, 91, 101, 39, 31, 114, 6, 65, 115, 10, 34, 29, 79, 24, 27, 123, 110, 77, 26, 47, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.15", "11 0.09", "12 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.26", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "7 -0.09", "8 -0.3", "9 -0.3" } }, { 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 cation", "5 2 7 8 9 10 rings", "6 11 13 15 16 18 19 rings", "6 13 15 17 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }