PC-Compounds ::= { { id { id cid 51753219 }, 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 { 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 9, 18, 27, 15, 6, 10, 15, 7, 9, 29, 8, 9, 28, 12, 13, 14, 11, 16, 18, 30, 31, 17, 22, 32, 33, 34, 35, 36, 37, 38, 39, 40, 19, 21, 41, 20, 42, 23, 24, 43, 44, 21, 25, 45, 46, 47, 48, 26, 49, 50, 51, 52, 53, 54, 55, 27, 56, 57 }, order { 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 9, below 28, parity clockwise, 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 { { 20487, 10, -4 }, { -3004, 10, -3 }, { 2847, 10, -4 }, { 1817, 10, -4 }, { 28512, 10, -4 }, { 6482, 10, -4 }, { 41475, 10, -4 }, { -4171, 10, -4 }, { 19024, 10, -4 }, { -8248, 10, -4 }, { -1346, 10, -3 }, { 49338, 10, -4 }, { 39568, 10, -4 }, { 49107, 10, -4 }, { 6657, 10, -4 }, { -4636, 10, -4 }, { -23214, 10, -4 }, { -22198, 10, -4 }, { 17151, 10, -4 }, { -23678, 10, -4 }, { -14389, 10, -4 }, { -13158, 10, -4 }, { -29087, 10, -4 }, { 21964, 10, -4 }, { -341, 10, -2 }, { -41988, 10, -4 }, { -42064, 10, -4 }, { 9433, 10, -4 }, { 26271, 10, -4 }, { -7213, 10, -4 }, { -6476, 10, -4 }, { 5072, 10, -3 }, { 44047, 10, -4 }, { 5925, 10, -3 }, { 34932, 10, -4 }, { 33269, 10, -4 }, { 49213, 10, -4 }, { 44498, 10, -4 }, { 49738, 10, -4 }, { 5935, 10, -3 }, { 2306, 10, -4 }, { -30464, 10, -4 }, { 25766, 10, -4 }, { 12817, 10, -4 }, { -14643, 10, -4 }, { -4553, 10, -4 }, { -12747, 10, -4 }, { -22162, 10, -4 }, { -25333, 10, -4 }, { 1367, 10, -3 }, { 29437, 10, -4 }, { 26517, 10, -4 }, { -30689, 10, -4 }, { -43487, 10, -4 }, { -3633, 10, -3 }, { -502, 10, -2 }, { -49485, 10, -4 } }, y { { -1667, 10, -4 }, { 2063, 10, -4 }, { 37128, 10, -4 }, { 14033, 10, -4 }, { -8044, 10, -4 }, { 1803, 10, -4 }, { -12758, 10, -4 }, { -8909, 10, -4 }, { -285, 10, -3 }, { 12096, 10, -4 }, { -9546, 10, -4 }, { -17791, 10, -4 }, { -2418, 10, -3 }, { -1238, 10, -4 }, { 26688, 10, -4 }, { -18244, 10, -4 }, { -19517, 10, -4 }, { 13056, 10, -4 }, { 27063, 10, -4 }, { -28853, 10, -4 }, { -28217, 10, -4 }, { 337, 10, -4 }, { 23027, 10, -4 }, { 41163, 10, -4 }, { -3952, 10, -3 }, { 17828, 10, -4 }, { 505, 10, -3 }, { 3938, 10, -4 }, { -869, 10, -3 }, { 20447, 10, -4 }, { 3237, 10, -4 }, { -9813, 10, -4 }, { -25981, 10, -4 }, { -21461, 10, -4 }, { -20949, 10, -4 }, { -32111, 10, -4 }, { -28673, 10, -4 }, { 2152, 10, -4 }, { 7436, 10, -4 }, { -4273, 10, -4 }, { -18201, 10, -4 }, { -20068, 10, -4 }, { 21009, 10, -4 }, { 23015, 10, -4 }, { -35437, 10, -4 }, { -1548, 10, -4 }, { 10632, 10, -4 }, { -377, 10, -4 }, { 32829, 10, -4 }, { 47552, 10, -4 }, { 40995, 10, -4 }, { 4575, 10, -3 }, { -48089, 10, -4 }, { -35817, 10, -4 }, { -42936, 10, -4 }, { 22771, 10, -4 }, { -2787, 10, -4 } }, z { { -1678, 10, -3 }, { -10271, 10, -4 }, { -5697, 10, -4 }, { -382, 10, -3 }, { 4064, 10, -4 }, { 2671, 10, -4 }, { -247, 10, -4 }, { 293, 10, -3 }, { -463, 10, -3 }, { -14186, 10, -4 }, { 13316, 10, -4 }, { 11913, 10, -4 }, { -1028, 10, -3 }, { -6887, 10, -4 }, { -337, 10, -4 }, { -7424, 10, -4 }, { 13346, 10, -4 }, { -8722, 10, -4 }, { 10683, 10, -4 }, { 2993, 10, -4 }, { -7393, 10, -4 }, { 24509, 10, -4 }, { -2215, 10, -4 }, { 13723, 10, -4 }, { 3026, 10, -4 }, { 404, 10, -4 }, { -4691, 10, -4 }, { 12962, 10, -4 }, { 13953, 10, -4 }, { -21251, 10, -4 }, { -20303, 10, -4 }, { 19304, 10, -4 }, { 16925, 10, -4 }, { 9031, 10, -4 }, { -19649, 10, -4 }, { -6078, 10, -4 }, { -12925, 10, -4 }, { -16212, 10, -4 }, { -209, 10, -4 }, { -9349, 10, -4 }, { -15756, 10, -4 }, { 21432, 10, -4 }, { 7733, 10, -4 }, { 19882, 10, -4 }, { -15512, 10, -4 }, { 31011, 10, -4 }, { 20845, 10, -4 }, { 30715, 10, -4 }, { 345, 10, -4 }, { 16934, 10, -4 }, { 21717, 10, -4 }, { 4884, 10, -4 }, { 8919, 10, -4 }, { 7287, 10, -4 }, { -7139, 10, -4 }, { 5387, 10, -4 }, { -5115, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315B10300000001" }, { 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 { 69776, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10675989 125 16603209656928061661", "10863032 1 18197214965569113177", "10906281 52 18200044932194677876", "1100329 8 18410571769360042889", "11578080 2 18200313371718746937", "11680986 33 18338228400845926621", "12035758 1 18411420579256339601", "12058002 1 17344937155734915669", "12293681 4 18342181016251328881", "12422481 6 18193298471202999579", "12633257 1 18128280993860867195", "12715332 25 18260832544847985247", "12788726 201 18123469372106016624", "13140716 1 18410004476788256601", "13149001 5 18410283709860987565", "13965767 371 17621928491742236019", "14223421 5 18122906696471248666", "14787075 74 18189052006044010949", "14790565 3 18122067507070282124", "15042514 8 18335420114946734134", "15209289 33 18339077078078420845", "15439362 3 18339066164303830093", "16945 1 18408598163384163079", "17492 54 18114733829543225927", "17980427 23 17203058416985420664", "20600515 1 17987534644924586984", "22182313 1 18046332300466989543", "23402539 116 18198329676521608764", "23419403 2 17845638378229096131", "23559900 14 18340196509321378160", "283562 15 17907856198071201296", "3178227 256 18262812765949331057", "3380486 145 18337411364932706682", "3383291 50 17759795949554261154", "350125 39 18196100064582820833", "59755656 215 17904759230192079284", "70251023 43 18117844523758375507", "7226269 152 18191015708468546376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52808, 10, -2 }, { 79, 10, -1 }, { 476, 10, -2 }, { 151, 10, -2 }, { 59, 10, -1 }, { 151, 10, -2 }, { 51, 10, -2 }, { -344, 10, -2 }, { -3, 10, -1 }, { -88, 10, -2 }, { 74, 10, -2 }, { 6, 10, -2 }, { 9, 10, -2 }, { 132, 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 { 110519, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 29, 78, 81, 36, 61, 34, 53, 64, 19, 83, 25, 11, 79, 18, 46, 65, 45, 55, 50, 39, 15, 17, 44, 60, 63, 3, 67, 43, 85, 54, 66, 84, 48, 87, 26, 51, 80, 21, 20, 68, 52, 4, 27, 47, 72, 75, 13, 23, 12, 77, 7, 22, 10, 49, 2, 62, 82, 74, 32, 70, 6, 86, 42, 59, 31, 56, 8, 9, 41, 24, 38, 33, 28, 57, 35, 30, 16, 58, 5, 73, 14, 76, 40, 71, 37, 69 } } } } }, 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 { "30", "1 -0.57", "10 0.48", "11 -0.14", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.04", "19 0.06", "2 -0.28", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "25 0.14", "26 -0.15", "27 -0.01", "29 0.37", "3 -0.57", "4 -0.66", "41 0.15", "42 0.15", "45 0.15", "49 0.15", "5 -0.73", "56 0.15", "57 0.15", "6 0.5", "7 0.3", "8 -0.14", "9 0.57" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 donor", "4 7 12 13 14 hydrophobe", "5 2 18 23 26 27 rings", "6 8 11 16 17 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }