PC-Compounds ::= { { id { id cid 4258012 }, 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 { s, s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 7, 9, 26, 26, 29, 12, 13, 18, 20, 10, 11, 14, 17, 42, 12, 30, 31, 13, 32, 33, 15, 34, 16, 35, 17, 18, 36, 37, 38, 39, 40, 41, 20, 19, 21, 22, 21, 23, 24, 43, 25, 44, 25, 45, 46, 27, 28, 47, 29, 48, 49 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 3, top 10, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 16, below 35, 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 { { 16831, 10, -4 }, { 42284, 10, -4 }, { 12609, 10, -4 }, { -25095, 10, -4 }, { -10619, 10, -4 }, { 17194, 10, -4 }, { 12132, 10, -4 }, { 852, 10, -4 }, { 8856, 10, -4 }, { 13467, 10, -4 }, { -125, 10, -3 }, { 1479, 10, -3 }, { 2, 10, -3 }, { -7574, 10, -4 }, { 5901, 10, -4 }, { -642, 10, -4 }, { -4525, 10, -4 }, { -21711, 10, -4 }, { -3164, 10, -3 }, { -14062, 10, -4 }, { -27972, 10, -4 }, { -44908, 10, -4 }, { -37508, 10, -4 }, { -54398, 10, -4 }, { -50705, 10, -4 }, { 34085, 10, -4 }, { 41757, 10, -4 }, { 55081, 10, -4 }, { 56746, 10, -4 }, { 14297, 10, -4 }, { 21745, 10, -4 }, { 6456, 10, -4 }, { -10945, 10, -4 }, { 25161, 10, -4 }, { -806, 10, -3 }, { 6736, 10, -4 }, { 8815, 10, -4 }, { -467, 10, -3 }, { 7588, 10, -4 }, { 381, 10, -4 }, { -10119, 10, -4 }, { 14381, 10, -4 }, { -48059, 10, -4 }, { -34858, 10, -4 }, { -6468, 10, -3 }, { -58108, 10, -4 }, { 3825, 10, -3 }, { 63039, 10, -4 }, { 65763, 10, -4 } }, y { { -21271, 10, -4 }, { -19941, 10, -4 }, { 40725, 10, -4 }, { 20105, 10, -4 }, { -30521, 10, -4 }, { -34716, 10, -4 }, { -18632, 10, -4 }, { 15832, 10, -4 }, { -10827, 10, -4 }, { 16406, 10, -4 }, { 26961, 10, -4 }, { 29927, 10, -4 }, { 40128, 10, -4 }, { 5135, 10, -4 }, { 31121, 10, -4 }, { 52043, 10, -4 }, { -7722, 10, -4 }, { 8506, 10, -4 }, { -2408, 10, -4 }, { -18967, 10, -4 }, { -15647, 10, -4 }, { 615, 10, -4 }, { -25859, 10, -4 }, { -9577, 10, -4 }, { -2279, 10, -3 }, { -16377, 10, -4 }, { -10391, 10, -4 }, { -8555, 10, -4 }, { -13303, 10, -4 }, { 8407, 10, -4 }, { 15332, 10, -4 }, { 26384, 10, -4 }, { 26388, 10, -4 }, { 30936, 10, -4 }, { 41159, 10, -4 }, { 41147, 10, -4 }, { 23788, 10, -4 }, { 29517, 10, -4 }, { 51787, 10, -4 }, { 61409, 10, -4 }, { 5226, 10, -3 }, { -29, 10, -2 }, { 10834, 10, -4 }, { -36235, 10, -4 }, { -7204, 10, -4 }, { -30708, 10, -4 }, { -7378, 10, -4 }, { -3977, 10, -4 }, { -13188, 10, -4 } }, z { { -1887, 10, -4 }, { 12436, 10, -4 }, { -122, 10, -3 }, { -238, 10, -3 }, { 6957, 10, -4 }, { 3534, 10, -4 }, { -15352, 10, -4 }, { 4042, 10, -4 }, { 892, 10, -3 }, { -3319, 10, -4 }, { 1328, 10, -3 }, { -10388, 10, -4 }, { 5594, 10, -4 }, { 3365, 10, -4 }, { -22756, 10, -4 }, { 1506, 10, -3 }, { 5568, 10, -4 }, { -221, 10, -4 }, { -1116, 10, -4 }, { 4801, 10, -4 }, { 1304, 10, -4 }, { -4436, 10, -4 }, { 418, 10, -4 }, { -5312, 10, -4 }, { -289, 10, -3 }, { -1999, 10, -4 }, { -11408, 10, -4 }, { -671, 10, -3 }, { 6113, 10, -4 }, { -10747, 10, -4 }, { 3798, 10, -4 }, { 21076, 10, -4 }, { 18368, 10, -4 }, { -138, 10, -2 }, { -1728, 10, -4 }, { -27083, 10, -4 }, { -30343, 10, -4 }, { -20456, 10, -4 }, { 22287, 10, -4 }, { 9472, 10, -4 }, { 20525, 10, -4 }, { 12394, 10, -4 }, { -6375, 10, -4 }, { 2263, 10, -4 }, { -7888, 10, -4 }, { -3579, 10, -4 }, { -21192, 10, -4 }, { -12441, 10, -4 }, { 12072, 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 "0040F8DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816495, 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 { 55864, 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 { "10050765 1 18123466348945652795", "10670039 82 18192164715927624798", "10930396 42 18121186958203244450", "1100329 8 18339648833015726385", "11045515 52 18260547775330678413", "11049842 53 17395014700458851364", "11115154 58 17557388074426845309", "11963148 33 17400358348540176483", "12156800 1 15866282071419057796", "12160290 23 17684956620871562852", "12166972 35 17822014203139603710", "12553582 1 18266763336232706178", "12788726 201 18265050241313763826", "13140716 1 18411984654728822328", "13540713 4 17972027313869533059", "138480 1 18339922718178238593", "140371 6 18341059518564196879", "14068700 675 18413106169020153877", "14081887 123 18196647402704817146", "14790565 3 17404586572022745745", "14955137 171 18341607165554528003", "15230672 131 17401201665991283896", "15439362 3 18117837930956831821", "15927050 60 17692814104995148190", "167882 2 18119813761815012828", "17980427 26 17697869625095175525", "18336668 15 18186804681744263662", "18681886 176 18342452698855929610", "20642791 13 18200035023308993240", "20642791 239 17824002184570788046", "21033648 29 17560785615893668339", "21049683 271 18261118525240154005", "23366157 5 17970341740177460491", "23402539 116 18338230471094237278", "23557571 272 18198910218935790246", "23559900 14 18339069519115243611", "24771293 8 18129934684960519122", "24771750 20 18118411867657694599", "283562 15 18265613169813408490", "3298306 158 17834966638929601516", "335352 9 18410569570964418263", "350125 39 18335141977945024421", "4280585 95 18335127700598461482", "463206 1 18340209716330138614", "469060 322 18337115540855187296", "532947 4 18124596637601592776", "57527585 103 17389422313615334266", "6443956 14 18411699932461514424", "6669772 16 17695064796396430908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5652, 10, -1 }, { 954, 10, -2 }, { 584, 10, -2 }, { 129, 10, -2 }, { 16, 10, -1 }, { 807, 10, -2 }, { -31, 10, -2 }, { -1012, 10, -2 }, { -12, 10, -1 }, { 64, 10, -2 }, { 123, 10, -2 }, { 78, 10, -2 }, { 93, 10, -2 }, { -64, 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 { 120628, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3143, 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, 21, 19, 66, 47, 9, 67, 48, 36, 30, 34, 51, 6, 55, 17, 69, 45, 56, 16, 64, 49, 39, 54, 18, 8, 14, 41, 43, 5, 59, 23, 40, 10, 4, 68, 46, 57, 25, 11, 29, 63, 15, 3, 20, 7, 58, 65, 42, 22, 61, 27, 35, 53, 24, 31, 12, 52, 2, 62, 60, 28, 13, 38, 32, 33, 44, 37, 50, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.5", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.11", "17 0.21", "18 0.47", "19 0.09", "2 -0.08", "20 0.47", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.02", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.56", "4 -0.57", "42 0.42", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.84", "9 -0.75" } }, { 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 { 52, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "5 2 26 27 28 29 rings", "6 14 17 18 19 20 21 rings", "6 19 21 22 23 24 25 rings", "6 3 8 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 } } }