PC-Compounds ::= { { id { id cid 24847472 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { cl, cl, p, o, o, o, o, n, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 24, 25, 4, 5, 8, 9, 14, 10, 55, 22, 12, 36, 15, 16, 12, 22, 22, 23, 50, 13, 33, 14, 34, 35, 37, 38, 24, 39, 40, 25, 41, 42, 18, 19, 26, 20, 43, 44, 21, 27, 21, 29, 30, 26, 28, 46, 47, 48, 49, 45, 28, 51, 52, 31, 53, 32, 54, 32, 56, 57 }, order { single, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 10, bottom 13, below 33, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -86381, 10, -4 }, { -21371, 10, -4 }, { -47917, 10, -4 }, { -55975, 10, -4 }, { -5439, 10, -3 }, { -13956, 10, -4 }, { -2283, 10, -4 }, { -32254, 10, -4 }, { -47833, 10, -4 }, { -13685, 10, -4 }, { 9486, 10, -4 }, { -26774, 10, -4 }, { -36035, 10, -4 }, { -50051, 10, -4 }, { -60244, 10, -4 }, { -36464, 10, -4 }, { 3833, 10, -3 }, { 43819, 10, -4 }, { 48631, 10, -4 }, { 58483, 10, -4 }, { 61042, 10, -4 }, { -21, 10, -2 }, { 22526, 10, -4 }, { -71175, 10, -4 }, { -35316, 10, -4 }, { 2528, 10, -3 }, { 45897, 10, -4 }, { 32731, 10, -4 }, { 68574, 10, -4 }, { 73844, 10, -4 }, { 81476, 10, -4 }, { 84085, 10, -4 }, { -25901, 10, -4 }, { -36885, 10, -4 }, { -31774, 10, -4 }, { -25246, 10, -4 }, { -49797, 10, -4 }, { -5647, 10, -3 }, { -63389, 10, -4 }, { -58923, 10, -4 }, { -37338, 10, -4 }, { -2721, 10, -3 }, { 39204, 10, -4 }, { 42532, 10, -4 }, { 1778, 10, -3 }, { -68549, 10, -4 }, { -73607, 10, -4 }, { -33709, 10, -4 }, { -44121, 10, -4 }, { 7961, 10, -4 }, { 53667, 10, -4 }, { 30485, 10, -4 }, { 66578, 10, -4 }, { 76012, 10, -4 }, { -13809, 10, -4 }, { 89616, 10, -4 }, { 94215, 10, -4 } }, y { { -19497, 10, -4 }, { -37511, 10, -4 }, { 1059, 10, -4 }, { 13198, 10, -4 }, { -2161, 10, -4 }, { 27745, 10, -4 }, { 5451, 10, -4 }, { 667, 10, -3 }, { -11553, 10, -4 }, { 18146, 10, -4 }, { 2026, 10, -3 }, { 13174, 10, -4 }, { 24452, 10, -4 }, { 19328, 10, -4 }, { -19166, 10, -4 }, { -20706, 10, -4 }, { -2114, 10, -4 }, { -15591, 10, -4 }, { 6002, 10, -4 }, { -14179, 10, -4 }, { -1428, 10, -4 }, { 13918, 10, -4 }, { 15331, 10, -4 }, { -10354, 10, -4 }, { -26498, 10, -4 }, { 2411, 10, -4 }, { 18818, 10, -4 }, { 23454, 10, -4 }, { -23505, 10, -4 }, { 2089, 10, -4 }, { -19957, 10, -4 }, { -7288, 10, -4 }, { 5863, 10, -4 }, { 32127, 10, -4 }, { 29349, 10, -4 }, { 356, 10, -4 }, { 1212, 10, -3 }, { 27653, 10, -4 }, { -23154, 10, -4 }, { -2772, 10, -3 }, { -28702, 10, -4 }, { -15497, 10, -4 }, { -2363, 10, -3 }, { -17122, 10, -4 }, { -4319, 10, -4 }, { -6665, 10, -4 }, { -1901, 10, -4 }, { -18979, 10, -4 }, { -32384, 10, -4 }, { 29256, 10, -4 }, { 25204, 10, -4 }, { 33512, 10, -4 }, { -33281, 10, -4 }, { 11828, 10, -4 }, { 21988, 10, -4 }, { -27064, 10, -4 }, { -4759, 10, -4 } }, z { { -11103, 10, -4 }, { 13146, 10, -4 }, { 8218, 10, -4 }, { 862, 10, -4 }, { 21469, 10, -4 }, { 10881, 10, -4 }, { -14504, 10, -4 }, { 9308, 10, -4 }, { -2584, 10, -4 }, { 676, 10, -4 }, { -749, 10, -4 }, { -259, 10, -3 }, { -7286, 10, -4 }, { -10559, 10, -4 }, { -3857, 10, -4 }, { -1873, 10, -4 }, { -3711, 10, -4 }, { -7904, 10, -4 }, { 1548, 10, -4 }, { -4401, 10, -4 }, { 1123, 10, -4 }, { -5567, 10, -4 }, { -44, 10, -4 }, { -9701, 10, -4 }, { 12142, 10, -4 }, { -456, 10, -3 }, { 6027, 10, -4 }, { 5193, 10, -4 }, { -6044, 10, -4 }, { 507, 10, -3 }, { -2064, 10, -4 }, { 3437, 10, -4 }, { -10683, 10, -4 }, { 518, 10, -4 }, { -16124, 10, -4 }, { 13147, 10, -4 }, { -18796, 10, -4 }, { -13592, 10, -4 }, { 5861, 10, -4 }, { -10607, 10, -4 }, { -9343, 10, -4 }, { -4516, 10, -4 }, { -2097, 10, -4 }, { -18658, 10, -4 }, { -8497, 10, -4 }, { -19661, 10, -4 }, { -326, 10, -3 }, { 19882, 10, -4 }, { 1487, 10, -3 }, { 3751, 10, -4 }, { 10093, 10, -4 }, { 868, 10, -3 }, { -10289, 10, -4 }, { 933, 10, -3 }, { 18716, 10, -4 }, { -3226, 10, -4 }, { 646, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B247000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743667, 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 { 35687, 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 11455895775818508343", "10369192 42 11314026868586757017", "10391435 84 18188766283829798530", "10677351 14 18408605877172307756", "11135609 99 18342173380395075756", "11393246 34 18410009931871567501", "11963148 33 18337666409546464430", "12202916 173 18343020004064620567", "13782708 43 18260547801749451928", "13811026 1 18410009957230232642", "14394314 77 18337676304702175969", "14461889 52 18341323466966179434", "15001296 14 18042397096426554059", "15064986 266 18261399970637753649", "15183329 4 18259701203239139346", "15351339 4 18187354385861048931", "15352257 5 18410294701315086098", "15439362 3 17538833691090581701", "15510800 12 18187933923178237483", "17627616 140 17969215647066220835", "18603816 31 17417801903678603287", "19301676 85 18337950211999933831", "19958102 18 18187357745041775999", "20028762 73 18273496779933301294", "2026 5 18411135796965757319", "20721686 56 18333736788936945083", "21130935 74 18058448712937241522", "21267235 1 18058169433100178532", "21623969 137 17989208114749576638", "21781051 124 17988655056776160782", "23516275 137 17608104074094989698", "23522609 53 18052012257267570120", "23559900 14 18411132558713338720", "249057 3 17968096387500557925", "3383291 50 18335140938442535995", "397830 11 18342447193240340080", "4073 2 18408604764933533040", "439807 62 18411981381515141812", "504579 68 16732980924964659541", "54583773 228 18334868251701531852", "5718773 13 18413387665941225615", "6081469 158 18333445461235847783", "6138700 20 18409164451018160759", "8863177 126 18410858768054813608", "999808 66 18411985732876181846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62273, 10, -2 }, { 2553, 10, -2 }, { 354, 10, -2 }, { 118, 10, -2 }, { 1164, 10, -2 }, { 104, 10, -2 }, { -25, 10, -2 }, { 1556, 10, -2 }, { 324, 10, -2 }, { -232, 10, -2 }, { -53, 10, -2 }, { -157, 10, -2 }, { 27, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1293729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 358, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 65, 25, 80, 121, 104, 68, 46, 31, 90, 83, 43, 4, 122, 33, 97, 42, 40, 128, 62, 116, 6, 78, 55, 67, 38, 79, 64, 101, 103, 109, 81, 37, 85, 66, 94, 30, 9, 73, 3, 34, 60, 108, 77, 102, 125, 100, 23, 61, 127, 111, 48, 123, 12, 119, 51, 91, 63, 99, 131, 130, 24, 22, 53, 59, 7, 110, 14, 15, 52, 29, 86, 2, 41, 71, 11, 69, 95, 45, 56, 107, 133, 8, 76, 39, 84, 92, 87, 96, 70, 13, 129, 44, 21, 117, 35, 98, 115, 105, 36, 32, 88, 89, 54, 75, 114, 112, 57, 16, 27, 118, 20, 124, 74, 93, 17, 50, 82, 49, 72, 132, 126, 26, 28, 47, 5, 106, 120, 19, 113, 18, 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 { "39", "1 -0.29", "10 -0.32", "11 -0.55", "12 0.57", "14 0.28", "15 0.27", "16 0.27", "17 -0.14", "18 0.29", "2 -0.29", "20 -0.14", "22 0.69", "23 0.12", "24 0.29", "25 0.29", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 1.51", "30 -0.15", "31 -0.15", "32 -0.15", "36 0.36", "4 -0.55", "45 0.15", "5 -0.7", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "6 -0.44", "7 -0.57", "8 -0.9", "9 -0.81" } }, { 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 { 102, 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 { "7", "1 11 donor", "1 7 acceptor", "1 8 donor", "5 17 18 19 20 21 rings", "6 17 19 23 26 27 28 rings", "6 20 21 29 30 31 32 rings", "6 3 4 8 12 13 14 rings" } } }, count { heavy-atom 32, 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 4 } } }