PC-Compounds ::= { { id { id cid 16078 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 11, 14, 46, 4, 5, 6, 24, 7, 9, 25, 12, 13, 8, 26, 27, 11, 14, 10, 28, 29, 10, 30, 16, 15, 31, 32, 33, 34, 35, 36, 18, 17, 37, 38, 39, 40, 18, 19, 41, 20, 42, 43, 21, 44, 45, 22, 47, 48, 23, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 7, below 25, parity counterclockwise, 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 }, conformers { { x { { -5787, 10, -4 }, { -3951, 10, -4 }, { -27626, 10, -4 }, { -21208, 10, -4 }, { -189, 10, -2 }, { -42255, 10, -4 }, { -6628, 10, -4 }, { -50238, 10, -4 }, { -29653, 10, -4 }, { -42731, 10, -4 }, { 13, 10, -4 }, { -24784, 10, -4 }, { -16307, 10, -4 }, { 89, 10, -3 }, { 13498, 10, -4 }, { -50789, 10, -4 }, { 20651, 10, -4 }, { 1437, 10, -3 }, { 35035, 10, -4 }, { 44822, 10, -4 }, { 59447, 10, -4 }, { 68816, 10, -4 }, { 83316, 10, -4 }, { -27678, 10, -4 }, { -21239, 10, -4 }, { -47027, 10, -4 }, { -42831, 10, -4 }, { -53102, 10, -4 }, { -59523, 10, -4 }, { -25384, 10, -4 }, { -27071, 10, -4 }, { -3391, 10, -3 }, { -17529, 10, -4 }, { -10447, 10, -4 }, { -25631, 10, -4 }, { -10362, 10, -4 }, { 18418, 10, -4 }, { -55017, 10, -4 }, { -59006, 10, -4 }, { -44775, 10, -4 }, { 20084, 10, -4 }, { 37439, 10, -4 }, { 36714, 10, -4 }, { 43559, 10, -4 }, { 42275, 10, -4 }, { 2871, 10, -4 }, { 62111, 10, -4 }, { 60679, 10, -4 }, { 67804, 10, -4 }, { 66037, 10, -4 }, { 84722, 10, -4 }, { 89839, 10, -4 }, { 86519, 10, -4 } }, y { { -19919, 10, -4 }, { 26957, 10, -4 }, { -9279, 10, -4 }, { 3156, 10, -4 }, { -21827, 10, -4 }, { -10355, 10, -4 }, { 3922, 10, -4 }, { 1842, 10, -4 }, { 15429, 10, -4 }, { 14881, 10, -4 }, { -7572, 10, -4 }, { -34921, 10, -4 }, { -23886, 10, -4 }, { 15706, 10, -4 }, { -7035, 10, -4 }, { 27258, 10, -4 }, { 4844, 10, -4 }, { 16193, 10, -4 }, { 533, 10, -3 }, { 1832, 10, -4 }, { 18, 10, -2 }, { -1965, 10, -4 }, { -2391, 10, -4 }, { -7687, 10, -4 }, { 2077, 10, -4 }, { -19361, 10, -4 }, { -11023, 10, -4 }, { 339, 10, -4 }, { 2416, 10, -4 }, { 25337, 10, -4 }, { -33855, 10, -4 }, { -37904, 10, -4 }, { -431, 10, -2 }, { -33038, 10, -4 }, { -25009, 10, -4 }, { -15994, 10, -4 }, { -16018, 10, -4 }, { 2689, 10, -3 }, { 28083, 10, -4 }, { 36379, 10, -4 }, { 25365, 10, -4 }, { 15317, 10, -4 }, { -1492, 10, -4 }, { 8995, 10, -4 }, { -8046, 10, -4 }, { 33882, 10, -4 }, { 11713, 10, -4 }, { -5326, 10, -4 }, { 5287, 10, -4 }, { -11779, 10, -4 }, { -9806, 10, -4 }, { -5086, 10, -4 }, { 7361, 10, -4 } }, z { { 499, 10, -3 }, { -8292, 10, -4 }, { 1684, 10, -4 }, { -4942, 10, -4 }, { -737, 10, -4 }, { -2831, 10, -4 }, { -81, 10, -3 }, { 1928, 10, -4 }, { -2199, 10, -4 }, { 931, 10, -4 }, { 3763, 10, -4 }, { 4747, 10, -4 }, { -15769, 10, -4 }, { -2281, 10, -4 }, { 7501, 10, -4 }, { 3636, 10, -4 }, { 6346, 10, -4 }, { 1358, 10, -4 }, { 10232, 10, -4 }, { -1131, 10, -4 }, { 3428, 10, -4 }, { -8055, 10, -4 }, { -35, 10, -2 }, { 12599, 10, -4 }, { -15874, 10, -4 }, { 117, 10, -3 }, { -13765, 10, -4 }, { 12415, 10, -4 }, { -3877, 10, -4 }, { -2992, 10, -4 }, { 15409, 10, -4 }, { -496, 10, -4 }, { 396, 10, -3 }, { -17339, 10, -4 }, { -21391, 10, -4 }, { -20459, 10, -4 }, { 11174, 10, -4 }, { 13728, 10, -4 }, { -3551, 10, -4 }, { 2882, 10, -4 }, { 105, 10, -4 }, { 14116, 10, -4 }, { 18673, 10, -4 }, { -9348, 10, -4 }, { -5182, 10, -4 }, { -8427, 10, -4 }, { 7286, 10, -4 }, { 11673, 10, -4 }, { -16213, 10, -4 }, { -12071, 10, -4 }, { 4429, 10, -4 }, { -11865, 10, -4 }, { 304, 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 "00003ECE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 607777, 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 { 40642, 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 { "10165383 225 18339924806171102705", "10382601 240 18048040671259510633", "10411042 1 18049443948729322315", "10493431 412 18338516344554984201", "10730089 173 18334013874440565932", "10835480 77 18202277035968949360", "11036077 3 18411421670394297057", "11524674 6 17275099527418953630", "12011746 2 18336536179836846437", "12236239 1 17603303739767393064", "12390115 104 18270967847644556561", "12553582 1 18188753037897430376", "12643181 29 18341892975166310846", "13140716 1 18264760133252392913", "13288520 33 18411701010766986748", "13583140 156 15911906448163276298", "13914758 101 14548747161958230154", "14251752 14 18408886231404717962", "14617045 38 18412829071243300558", "14790565 3 18193840344755048457", "14856354 85 16443358575671451651", "15042514 8 18193839469489042379", "15183329 4 18408036304458040506", "15230672 131 18337954472976587790", "15927050 60 18411416177095358427", "16945 1 18335988674812882451", "17093844 174 18273210920189873138", "17492 89 17978228592760089778", "17804303 29 18340201994142308193", "19141452 34 18201999979727277718", "19591789 44 18121495748270077939", "20681677 155 18410007732753327432", "21033648 29 17774988120435619441", "21236236 1 18411980277750718648", "21267235 1 18335986466941132195", "21279426 13 18198909102027632254", "21781055 127 17772781358050478273", "23035841 295 18335137584109136624", "23402539 116 18341888597697746596", "23557571 272 18342462551831867566", "23559900 14 18272363214037070088", "2748010 2 18265048029938174023", "293599 30 18338796715176564465", "3004659 81 18334858329989337400", "335352 9 18408600383887400349", "34934 24 18334853879300769874", "350125 39 18409447003841680561", "4073 2 18262238932696286386", "437815 12 17847063281586398968", "484989 97 18191013712016142463", "5104073 3 18337379561169391800", "5265222 85 18270405022524488798", "559249 180 18412544306152485390", "59755656 215 18271528607417779894", "6328613 192 18408888460124116068", "7226269 152 18059859432677601073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46159, 10, -2 }, { 146, 10, -1 }, { 292, 10, -2 }, { 92, 10, -2 }, { 3368, 10, -2 }, { 108, 10, -2 }, { 12, 10, -2 }, { -236, 10, -2 }, { 141, 10, -2 }, { -478, 10, -2 }, { 15, 10, -2 }, { 21, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 968897, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2606, 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 "2010.05.05" }, value ivec { 1, 10, 9, 2, 4, 3, 7, 8, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.28", "11 0.08", "14 0.08", "15 -0.15", "16 0.14", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.53", "30 0.15", "37 0.15", "4 0.28", "41 0.15", "46 0.45", "5 0.28", "7 -0.14", "8 0.14", "9 -0.29" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 2 donor", "1 23 hydrophobe", "3 5 12 13 hydrophobe", "4 19 20 21 22 hydrophobe", "6 1 3 4 5 7 11 rings", "6 3 4 6 8 9 10 rings", "6 7 11 14 15 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }