PC-Compounds ::= { { id { id cid 70966989 }, 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 }, element { cl, n, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 6, 13, 14, 4, 5, 6, 18, 7, 9, 19, 8, 20, 21, 22, 23, 11, 12, 10, 24, 25, 26, 27, 28, 29, 30, 31, 15, 32, 16, 33, 34, 35, 36, 37, 38, 39, 17, 40, 17, 41 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 18, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 19, 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 }, conformers { { x { { -54319, 10, -4 }, { 23644, 10, -4 }, { 12421, 10, -4 }, { 2011, 10, -4 }, { 26572, 10, -4 }, { 12434, 10, -4 }, { -12225, 10, -4 }, { 32752, 10, -4 }, { 2048, 10, -4 }, { 4692, 10, -3 }, { -20897, 10, -4 }, { -16568, 10, -4 }, { 25052, 10, -4 }, { 21897, 10, -4 }, { -3391, 10, -3 }, { -29582, 10, -4 }, { -38252, 10, -4 }, { 9931, 10, -4 }, { 473, 10, -3 }, { 2641, 10, -3 }, { 33452, 10, -4 }, { 2958, 10, -4 }, { 12842, 10, -4 }, { 32941, 10, -4 }, { 26595, 10, -4 }, { 64, 10, -3 }, { -6031, 10, -4 }, { 11377, 10, -4 }, { 47173, 10, -4 }, { 53598, 10, -4 }, { 5081, 10, -3 }, { -17645, 10, -4 }, { -1027, 10, -3 }, { 33629, 10, -4 }, { 16109, 10, -4 }, { 26993, 10, -4 }, { 12729, 10, -4 }, { 30382, 10, -4 }, { 21648, 10, -4 }, { -4056, 10, -3 }, { -32855, 10, -4 } }, y { { 8767, 10, -4 }, { 19742, 10, -4 }, { -201, 10, -3 }, { -12784, 10, -4 }, { -8346, 10, -4 }, { 10708, 10, -4 }, { -7334, 10, -4 }, { -13739, 10, -4 }, { -25409, 10, -4 }, { -18974, 10, -4 }, { -11622, 10, -4 }, { 1939, 10, -4 }, { 29188, 10, -4 }, { 26949, 10, -4 }, { -6637, 10, -4 }, { 6924, 10, -4 }, { 2637, 10, -4 }, { 1027, 10, -4 }, { -15784, 10, -4 }, { -16355, 10, -4 }, { -93, 10, -3 }, { 16147, 10, -4 }, { 7242, 10, -4 }, { -5873, 10, -4 }, { -21874, 10, -4 }, { -22904, 10, -4 }, { -32244, 10, -4 }, { -31028, 10, -4 }, { -27164, 10, -4 }, { -1105, 10, -3 }, { -22726, 10, -4 }, { -18857, 10, -4 }, { 5333, 10, -4 }, { 35807, 10, -4 }, { 35389, 10, -4 }, { 23873, 10, -4 }, { 32958, 10, -4 }, { 33663, 10, -4 }, { 20102, 10, -4 }, { -10073, 10, -4 }, { 14097, 10, -4 } }, z { { 1847, 10, -4 }, { 1186, 10, -4 }, { -5326, 10, -4 }, { -636, 10, -4 }, { -6554, 10, -4 }, { 3532, 10, -4 }, { 2, 10, -4 }, { 6398, 10, -4 }, { -94, 10, -2 }, { 4631, 10, -4 }, { 10051, 10, -4 }, { -947, 10, -3 }, { 12278, 10, -4 }, { -11434, 10, -4 }, { 1063, 10, -3 }, { -8893, 10, -4 }, { 1158, 10, -4 }, { -15568, 10, -4 }, { 9572, 10, -4 }, { -14039, 10, -4 }, { -10812, 10, -4 }, { 2645, 10, -4 }, { 13952, 10, -4 }, { 14017, 10, -4 }, { 10376, 10, -4 }, { -19974, 10, -4 }, { -6535, 10, -4 }, { -8398, 10, -4 }, { -2626, 10, -4 }, { 1106, 10, -4 }, { 14148, 10, -4 }, { 17479, 10, -4 }, { -17619, 10, -4 }, { 10629, 10, -4 }, { 13591, 10, -4 }, { 21661, 10, -4 }, { -1155, 10, -3 }, { -13185, 10, -4 }, { -19971, 10, -4 }, { 18511, 10, -4 }, { -16377, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043ADECD00000001" }, { 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 { 411161, 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 { 254, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 250 18115582643824796410", "10608611 8 18334577953864845685", "11405975 8 18408609171353727179", "12403259 415 17821721707513863517", "12403260 363 18411695478997023479", "124424 183 18186802431049966451", "12507557 5 18411700963364331643", "12507560 18 17968944071809239938", "12507560 40 18261116330548788907", "12616971 3 18060136544847928519", "12633257 1 18336842896267901187", "13134695 92 18272080579076122240", "13140716 1 18412261774345041419", "13294875 104 17915736686108072664", "13922767 16 18412545392378375546", "14178342 30 17835510901569852248", "14466204 15 18194960734218532257", "14866123 147 16461914694185558986", "15219456 202 18334580182789186041", "15238133 3 18192725444401596405", "15295992 7 18335709334144534193", "15653759 3 17894351072708603299", "16945 1 18271816678683671839", "17804303 29 18041285382823238663", "18175812 5 18260272962381201663", "18186145 218 18059027179800271293", "18785283 64 18335431191561434309", "192875 21 18059859432772117833", "20671657 1 18340486789308034676", "20681677 76 18262238949285305011", "21029758 27 18335422314549764398", "21041028 32 18342175505861217352", "21501502 16 18197775703013308942", "21524375 3 17694787719829721420", "23175994 123 18338239237132719542", "23184049 59 18342452621677880282", "23402539 116 18113896018968614559", "23558518 356 18192987351486720550", "23559900 14 17894916247502550231", "2748010 2 18335138738817081517", "3286 77 18407761426065715527", "350125 39 18196936788721480814", "351380 180 18408882911020412835", "474 4 18202281411759317331", "495365 180 18341890805653730461", "5104073 3 18410864291393475475", "6049 1 18040148530739073093", "69474 34 18270665512259277898", "7364860 26 18340485660000537720", "7495541 125 18113347400767028915", "81228 2 17763758593991764722", "9971528 1 17845940615399371118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34674, 10, -2 }, { 856, 10, -2 }, { 286, 10, -2 }, { 115, 10, -2 }, { 534, 10, -2 }, { 162, 10, -2 }, { -1, 10, -2 }, { 15, 10, -2 }, { -169, 10, -2 }, { -372, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 2, 10, -1 }, { 28, 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 { 676472, 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 { 2112, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 36, 22, 44, 33, 12, 43, 39, 42, 34, 37, 28, 13, 32, 10, 21, 11, 5, 8, 14, 15, 26, 19, 20, 38, 6, 25, 24, 35, 3, 31, 27, 16, 41, 45, 30, 9, 18, 7, 4, 2, 17, 29, 23 } } } } }, 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 { "16", "1 -0.18", "11 -0.15", "12 -0.15", "13 0.27", "14 0.27", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.81", "32 0.15", "33 0.15", "4 0.14", "40 0.15", "41 0.15", "6 0.27", "7 -0.14" } }, { 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 { 6, 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 { "5", "1 10 hydrophobe", "1 2 cation", "1 9 hydrophobe", "4 3 4 5 8 hydrophobe", "6 7 11 12 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }