PC-Compounds ::= { { id { id cid 60615163 }, 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, 58, 59, 60, 61, 62, 63 }, element { s, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 26, 8, 14, 21, 29, 32, 30, 33, 20, 21, 51, 23, 24, 9, 10, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 15, 16, 18, 45, 19, 46, 18, 19, 20, 47, 48, 49, 50, 22, 23, 52, 53, 26, 25, 27, 28, 54, 29, 55, 31, 56, 30, 31, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, 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, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 21324, 10, -4 }, { -1915, 10, -3 }, { 503, 10, -2 }, { -15465, 10, -4 }, { -35686, 10, -4 }, { 40721, 10, -4 }, { 26435, 10, -4 }, { -27138, 10, -4 }, { -28572, 10, -4 }, { -40736, 10, -4 }, { -37863, 10, -4 }, { -50027, 10, -4 }, { -51444, 10, -4 }, { -5613, 10, -4 }, { 2888, 10, -4 }, { -327, 10, -4 }, { 2196, 10, -3 }, { 16674, 10, -4 }, { 1346, 10, -3 }, { 36701, 10, -4 }, { 47275, 10, -4 }, { 50368, 10, -4 }, { 38058, 10, -4 }, { 16957, 10, -4 }, { 3386, 10, -4 }, { 37242, 10, -4 }, { 422, 10, -4 }, { -6762, 10, -4 }, { -12691, 10, -4 }, { -2284, 10, -3 }, { -19875, 10, -4 }, { -4524, 10, -4 }, { -45456, 10, -4 }, { -22505, 10, -4 }, { -18746, 10, -4 }, { -32374, 10, -4 }, { -45347, 10, -4 }, { -39386, 10, -4 }, { -39231, 10, -4 }, { -33223, 10, -4 }, { -46103, 10, -4 }, { -5989, 10, -3 }, { -57596, 10, -4 }, { -56713, 10, -4 }, { -1178, 10, -4 }, { -6778, 10, -4 }, { 23171, 10, -4 }, { 17461, 10, -4 }, { 40023, 10, -4 }, { 42062, 10, -4 }, { 38895, 10, -4 }, { 56878, 10, -4 }, { 55994, 10, -4 }, { 4496, 10, -3 }, { 8647, 10, -4 }, { -5176, 10, -4 }, { -27257, 10, -4 }, { -8547, 10, -4 }, { 2911, 10, -4 }, { -117, 10, -4 }, { -55086, 10, -4 }, { -465, 10, -2 }, { -43466, 10, -4 } }, y { { 27697, 10, -4 }, { -33713, 10, -4 }, { -3382, 10, -4 }, { 222, 10, -2 }, { 27959, 10, -4 }, { -13174, 10, -4 }, { 15003, 10, -4 }, { -22424, 10, -4 }, { -2151, 10, -3 }, { -23522, 10, -4 }, { -10125, 10, -4 }, { -12136, 10, -4 }, { -11208, 10, -4 }, { -31717, 10, -4 }, { -3896, 10, -3 }, { -22442, 10, -4 }, { -27653, 10, -4 }, { -36926, 10, -4 }, { -20411, 10, -4 }, { -25487, 10, -4 }, { -3015, 10, -4 }, { 8745, 10, -4 }, { 15311, 10, -4 }, { 2123, 10, -3 }, { 22961, 10, -4 }, { 21746, 10, -4 }, { 21743, 10, -4 }, { 25848, 10, -4 }, { 23416, 10, -4 }, { 26303, 10, -4 }, { 27519, 10, -4 }, { 19237, 10, -4 }, { 30889, 10, -4 }, { -13108, 10, -4 }, { -20084, 10, -4 }, { -3103, 10, -3 }, { -33175, 10, -4 }, { -23557, 10, -4 }, { -10195, 10, -4 }, { -529, 10, -4 }, { -2657, 10, -4 }, { -13608, 10, -4 }, { -2519, 10, -4 }, { -20085, 10, -4 }, { -46188, 10, -4 }, { -16839, 10, -4 }, { -42628, 10, -4 }, { -13176, 10, -4 }, { -25757, 10, -4 }, { -33541, 10, -4 }, { -12128, 10, -4 }, { 5228, 10, -4 }, { 16163, 10, -4 }, { 23209, 10, -4 }, { 19518, 10, -4 }, { 26647, 10, -4 }, { 29673, 10, -4 }, { 18619, 10, -4 }, { 27281, 10, -4 }, { 9464, 10, -4 }, { 31873, 10, -4 }, { 22671, 10, -4 }, { 40477, 10, -4 } }, z { { -24201, 10, -4 }, { 1947, 10, -4 }, { 16902, 10, -4 }, { 27008, 10, -4 }, { 8827, 10, -4 }, { -1845, 10, -4 }, { -227, 10, -3 }, { -1426, 10, -4 }, { -16613, 10, -4 }, { 5455, 10, -4 }, { -20699, 10, -4 }, { 1371, 10, -4 }, { -13804, 10, -4 }, { 2554, 10, -4 }, { -5804, 10, -4 }, { 11533, 10, -4 }, { 3797, 10, -4 }, { -5183, 10, -4 }, { 12155, 10, -4 }, { 4467, 10, -4 }, { 5003, 10, -4 }, { -406, 10, -3 }, { -9727, 10, -4 }, { -8917, 10, -4 }, { -4302, 10, -4 }, { -21897, 10, -4 }, { 9273, 10, -4 }, { -13426, 10, -4 }, { 13726, 10, -4 }, { 4604, 10, -4 }, { -8972, 10, -4 }, { 35667, 10, -4 }, { -1144, 10, -4 }, { 2098, 10, -4 }, { -21265, 10, -4 }, { -2054, 10, -3 }, { 2996, 10, -4 }, { 16338, 10, -4 }, { -3157, 10, -3 }, { -18124, 10, -4 }, { 5254, 10, -4 }, { 5914, 10, -4 }, { -16403, 10, -4 }, { -17516, 10, -4 }, { -12824, 10, -4 }, { 18247, 10, -4 }, { -11771, 10, -4 }, { 19212, 10, -4 }, { 1491, 10, -3 }, { -686, 10, -4 }, { -11786, 10, -4 }, { -12153, 10, -4 }, { 1724, 10, -4 }, { -29321, 10, -4 }, { 1599, 10, -3 }, { -24137, 10, -4 }, { -16622, 10, -4 }, { 45833, 10, -4 }, { 35686, 10, -4 }, { 33409, 10, -4 }, { 3974, 10, -4 }, { -831, 10, -3 }, { -6052, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CE9FB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 924109, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50754, 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 { "10190206 1 17829076504354710764", "10675989 125 18048038767861368076", "11513181 2 18058726892946718943", "12156800 1 16700639821869156659", "12355185 1 17844245353269186980", "12788726 201 18198638802629964556", "13111901 51 18336266824799597684", "13165054 235 18267002991539968951", "1361 2 17254545007630280989", "13761468 95 16383443121116187188", "14117953 113 17400070877450172735", "14932702 115 18341897436809176081", "15001296 14 18262520423797733465", "150020 26 17831021595435829243", "15297060 5 18059290933700065570", "20764821 26 18190197718988249262", "21133410 38 18272369712116554967", "21315764 371 18200873985732237296", "27425 322 15358525509994494911", "3027735 51 18340216262192223605", "338550 245 18335144171813775109", "3493558 16 18260551151291537391", "45266715 3 17552326167345880181", "463206 1 18337388219206495524", "469060 322 17458907020437426382", "6287921 2 17264418634604946403", "66674814 147 18114732806834568086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64953, 10, -2 }, { 971, 10, -2 }, { 608, 10, -2 }, { 229, 10, -2 }, { 4, 10, -1 }, { 185, 10, -2 }, { -109, 10, -2 }, { 77, 10, -2 }, { 221, 10, -2 }, { -159, 10, -2 }, { 29, 10, -2 }, { -18, 10, -2 }, { -187, 10, -2 }, { -277, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1372453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 76, 87, 62, 84, 73, 40, 1, 6, 115, 68, 77, 42, 129, 90, 33, 28, 44, 108, 2, 126, 114, 59, 98, 17, 13, 71, 52, 4, 29, 72, 18, 35, 27, 121, 127, 16, 36, 113, 85, 56, 101, 94, 109, 7, 26, 10, 105, 117, 74, 24, 116, 118, 80, 92, 106, 61, 99, 14, 83, 79, 15, 100, 20, 64, 119, 49, 111, 66, 19, 50, 124, 103, 123, 39, 95, 57, 58, 110, 43, 21, 48, 54, 86, 23, 12, 81, 22, 122, 46, 9, 78, 96, 93, 125, 37, 67, 60, 69, 41, 34, 102, 91, 97, 107, 82, 53, 38, 30, 11, 112, 89, 55, 70, 65, 88, 45, 32, 104, 47, 31, 128, 75, 25, 51, 120, 63, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.44", "21 0.57", "22 0.24", "23 0.05", "24 0.33", "25 0.05", "26 -0.11", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "51 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.57", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 23 24 26 rings", "6 14 15 16 17 18 19 rings", "6 25 27 28 29 30 31 rings", "6 8 9 10 11 12 13 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 } } }