PC-Compounds ::= { { id { id cid 10895914 }, 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, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 25, 25, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33 }, aid2 { 27, 21, 29, 24, 32, 11, 12, 15, 13, 14, 16, 15, 22, 16, 23, 16, 26, 43, 18, 22, 26, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 18, 19, 20, 21, 42, 24, 44, 24, 45, 25, 46, 47, 27, 28, 30, 31, 48, 49, 50, 51, 33, 52, 33, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -61275, 10, -4 }, { 47286, 10, -4 }, { 71782, 10, -4 }, { 13112, 10, -4 }, { -12562, 10, -4 }, { 26621, 10, -4 }, { -35972, 10, -4 }, { -27202, 10, -4 }, { 50457, 10, -4 }, { -2928, 10, -3 }, { 8636, 10, -4 }, { 2486, 10, -4 }, { -1975, 10, -4 }, { -8072, 10, -4 }, { 25726, 10, -4 }, { -256, 10, -2 }, { 373, 10, -2 }, { 49614, 10, -4 }, { 36539, 10, -4 }, { 61017, 10, -4 }, { 48093, 10, -4 }, { 38917, 10, -4 }, { -49024, 10, -4 }, { 60343, 10, -4 }, { -60186, 10, -4 }, { -28312, 10, -4 }, { -66231, 10, -4 }, { -64347, 10, -4 }, { 45261, 10, -4 }, { -7656, 10, -3 }, { -74676, 10, -4 }, { 78868, 10, -4 }, { -80783, 10, -4 }, { 17053, 10, -4 }, { 4585, 10, -4 }, { -2112, 10, -4 }, { 6655, 10, -4 }, { -5273, 10, -4 }, { 2614, 10, -4 }, { -3867, 10, -4 }, { -16376, 10, -4 }, { 27055, 10, -4 }, { -24291, 10, -4 }, { 70697, 10, -4 }, { 39663, 10, -4 }, { -50714, 10, -4 }, { -49632, 10, -4 }, { -59663, 10, -4 }, { 3577, 10, -3 }, { 53528, 10, -4 }, { 44901, 10, -4 }, { -81422, 10, -4 }, { -77959, 10, -4 }, { 82149, 10, -4 }, { 87692, 10, -4 }, { 72616, 10, -4 }, { -88823, 10, -4 } }, y { { -15618, 10, -4 }, { 28594, 10, -4 }, { 17628, 10, -4 }, { -8207, 10, -4 }, { 253, 10, -4 }, { -26029, 10, -4 }, { 3362, 10, -4 }, { -9245, 10, -4 }, { -23437, 10, -4 }, { -34014, 10, -4 }, { -10005, 10, -4 }, { -7646, 10, -4 }, { 395, 10, -4 }, { 2694, 10, -4 }, { -13174, 10, -4 }, { -1302, 10, -4 }, { -5121, 10, -4 }, { -10791, 10, -4 }, { 8111, 10, -4 }, { -2878, 10, -4 }, { 15792, 10, -4 }, { -30367, 10, -4 }, { 166, 10, -4 }, { 10289, 10, -4 }, { 6606, 10, -4 }, { -22522, 10, -4 }, { 135, 10, -4 }, { 19303, 10, -4 }, { 38832, 10, -4 }, { 6435, 10, -4 }, { 25601, 10, -4 }, { 16995, 10, -4 }, { 19168, 10, -4 }, { -898, 10, -3 }, { -20131, 10, -4 }, { -17562, 10, -4 }, { -4944, 10, -4 }, { -1206, 10, -4 }, { 10371, 10, -4 }, { 12806, 10, -4 }, { 2202, 10, -4 }, { 12608, 10, -4 }, { -5233, 10, -4 }, { -7017, 10, -4 }, { -40545, 10, -4 }, { -10642, 10, -4 }, { 3757, 10, -4 }, { 24452, 10, -4 }, { 37315, 10, -4 }, { 39022, 10, -4 }, { 48454, 10, -4 }, { 1558, 10, -4 }, { 35519, 10, -4 }, { 6749, 10, -4 }, { 23404, 10, -4 }, { 20628, 10, -4 }, { 24075, 10, -4 } }, z { { 14887, 10, -4 }, { -6509, 10, -4 }, { 689, 10, -4 }, { 151, 10, -3 }, { -5929, 10, -4 }, { 9551, 10, -4 }, { -2958, 10, -4 }, { -20983, 10, -4 }, { 11953, 10, -4 }, { -18092, 10, -4 }, { -12392, 10, -4 }, { 11638, 10, -4 }, { -15959, 10, -4 }, { 7728, 10, -4 }, { 4977, 10, -4 }, { -9131, 10, -4 }, { 3793, 10, -4 }, { 7461, 10, -4 }, { -893, 10, -4 }, { 63, 10, -2 }, { -1952, 10, -4 }, { 12759, 10, -4 }, { -8589, 10, -4 }, { 1649, 10, -4 }, { -852, 10, -4 }, { -19382, 10, -4 }, { 9869, 10, -4 }, { -4717, 10, -4 }, { 3218, 10, -4 }, { 16812, 10, -4 }, { 2226, 10, -4 }, { -11672, 10, -4 }, { 12989, 10, -4 }, { -19349, 10, -4 }, { -13582, 10, -4 }, { 12594, 10, -4 }, { 21414, 10, -4 }, { -26253, 10, -4 }, { -15909, 10, -4 }, { 8364, 10, -4 }, { 14865, 10, -4 }, { -3728, 10, -4 }, { -29836, 10, -4 }, { 9082, 10, -4 }, { 16385, 10, -4 }, { -9146, 10, -4 }, { -18965, 10, -4 }, { -13061, 10, -4 }, { 8457, 10, -4 }, { 1039, 10, -3 }, { -1961, 10, -4 }, { 25224, 10, -4 }, { -744, 10, -4 }, { -1369, 10, -3 }, { -10894, 10, -4 }, { -1989, 10, -3 }, { 18394, 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 "00A6422A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1538962, 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 { 55985, 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 18343024376968002921", "10165383 225 17968100854914709980", "10411042 1 17829883241131773834", "10554248 39 17845641539810011181", "10906281 52 17632863010331697583", "11456790 92 18041266691922301648", "12596602 18 18334016065126867745", "12616971 3 18338503192959007030", "12730499 353 17967810536189081426", "12788726 201 17775006756267061665", "13726171 33 17701826706954568664", "13782708 43 13984664759153128263", "14068700 675 12179849399034482263", "14849402 71 18187653539171251133", "14856354 85 17846213406432062791", "15183329 4 15841834434818065961", "15238133 3 17417800730297897219", "15276724 80 18335133147007630101", "15328829 1 18059582403071085096", "15684973 49 17560506426330111887", "1577012 14 18273208699074615535", "15840311 113 18335703793789969509", "16110190 28 18409728457200909231", "20505436 4 18342453768824902726", "21033648 29 18043807809549800392", "21130935 74 17967818202584626435", "21521721 280 18187083931764774539", "21781055 127 16988005981544384650", "21792964 463 18188790365691439004", "22122407 14 18341621420783651153", "22956985 138 13119657959044564376", "23081809 10 18130211706214477071", "23522609 53 18201164329710873261", "23576562 1 16987699351403273937", "24771293 8 17603308175835549076", "3178227 256 18186795847756678234", "3663271 9 18335140891207697979", "397830 11 17967254196068619283", "4073 2 17967257502877407659", "4093350 32 18342743988106770166", "504843 32 17989199344864884287", "68570916 9 18408603695260076307", "9689198 14 18342463655163962300", "9953998 17 17530688698056600089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63439, 10, -2 }, { 245, 10, -1 }, { 339, 10, -2 }, { 164, 10, -2 }, { 1667, 10, -2 }, { 45, 10, -2 }, { 44, 10, -2 }, { 1614, 10, -2 }, { -686, 10, -2 }, { -29, 10, -1 }, { -1, 10, -2 }, { 172, 10, -2 }, { -96, 10, -2 }, { -287, 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 { 1355113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 35, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 160, 92, 131, 172, 98, 49, 85, 82, 134, 70, 127, 67, 141, 12, 110, 164, 84, 31, 126, 156, 69, 99, 30, 91, 81, 54, 38, 170, 100, 133, 129, 139, 55, 88, 35, 89, 46, 96, 171, 167, 173, 33, 109, 147, 104, 140, 95, 157, 114, 117, 138, 41, 78, 162, 174, 115, 116, 21, 108, 6, 2, 27, 51, 125, 58, 32, 143, 148, 73, 105, 71, 34, 163, 87, 61, 151, 86, 22, 158, 60, 150, 59, 94, 97, 10, 48, 65, 8, 43, 20, 123, 25, 121, 142, 144, 154, 102, 56, 90, 80, 11, 17, 77, 13, 112, 19, 145, 24, 130, 63, 161, 18, 166, 165, 79, 101, 76, 149, 169, 74, 3, 53, 28, 137, 16, 153, 155, 175, 135, 128, 4, 36, 39, 136, 57, 146, 52, 64, 47, 72, 107, 106, 111, 119, 29, 132, 152, 118, 26, 83, 42, 122, 7, 37, 9, 93, 168, 5, 62, 113, 68, 66, 14, 120, 103, 23, 159, 45, 40, 124, 75, 50, 44, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.56", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.41", "16 0.55", "18 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.47", "23 0.39", "24 0.08", "25 -0.14", "26 0.62", "27 0.18", "28 -0.15", "29 0.28", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 -0.15", "4 -0.84", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "48 0.15", "5 -0.79", "52 0.15", "53 0.15", "57 0.15", "6 -0.62", "7 -0.7", "8 -0.51", "9 -0.62" } }, { 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 { 82, 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 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 8 donor", "3 4 6 15 cation", "3 6 9 22 cation", "4 5 7 8 16 cation", "6 17 18 19 20 21 24 rings", "6 25 27 28 30 31 33 rings", "6 4 5 11 12 13 14 rings", "6 6 9 15 17 18 22 rings" } } }, count { heavy-atom 33, 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 2 } } }