PC-Compounds ::= { { id { id cid 55919570 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27 }, aid2 { 24, 5, 6, 7, 16, 16, 24, 14, 12, 13, 14, 15, 17, 10, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 18, 19, 37, 20, 21, 22, 38, 39, 40, 41, 42, 43, 23, 44, 25, 45, 26, 46, 24, 47, 27, 48, 27, 49, 50 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 54199, 10, -4 }, { 34221, 10, -4 }, { 45153, 10, -4 }, { -28166, 10, -4 }, { 38859, 10, -4 }, { 38117, 10, -4 }, { 17139, 10, -4 }, { -34009, 10, -4 }, { -10543, 10, -4 }, { -4054, 10, -4 }, { -3569, 10, -4 }, { 10976, 10, -4 }, { 11457, 10, -4 }, { -25051, 10, -4 }, { -46845, 10, -4 }, { 38622, 10, -4 }, { -30577, 10, -4 }, { -44552, 10, -4 }, { -56102, 10, -4 }, { 37916, 10, -4 }, { -27655, 10, -4 }, { -30193, 10, -4 }, { 42803, 10, -4 }, { 47056, 10, -4 }, { -24349, 10, -4 }, { -26888, 10, -4 }, { -23965, 10, -4 }, { -89, 10, -2 }, { -5901, 10, -4 }, { -8616, 10, -4 }, { -7799, 10, -4 }, { -5153, 10, -4 }, { 15243, 10, -4 }, { 12811, 10, -4 }, { 13226, 10, -4 }, { 16038, 10, -4 }, { -51827, 10, -4 }, { -40198, 10, -4 }, { -37764, 10, -4 }, { -5401, 10, -3 }, { -5262, 10, -3 }, { -57087, 10, -4 }, { -66105, 10, -4 }, { 34234, 10, -4 }, { -2798, 10, -3 }, { -32328, 10, -4 }, { 43166, 10, -4 }, { -22084, 10, -4 }, { -26562, 10, -4 }, { -21386, 10, -4 } }, y { { 3541, 10, -3 }, { -19507, 10, -4 }, { 4896, 10, -4 }, { -25104, 10, -4 }, { -26711, 10, -4 }, { -23565, 10, -4 }, { -18254, 10, -4 }, { -3161, 10, -4 }, { -9836, 10, -4 }, { -1219, 10, -3 }, { -18137, 10, -4 }, { -9645, 10, -4 }, { -1552, 10, -3 }, { -13508, 10, -4 }, { -5845, 10, -4 }, { -2534, 10, -4 }, { 10762, 10, -4 }, { -13205, 10, -4 }, { -13715, 10, -4 }, { 6187, 10, -4 }, { 15371, 10, -4 }, { 19553, 10, -4 }, { 19141, 10, -4 }, { 19827, 10, -4 }, { 28772, 10, -4 }, { 32954, 10, -4 }, { 37564, 10, -4 }, { 614, 10, -4 }, { -22507, 10, -4 }, { -5669, 10, -4 }, { -1585, 10, -3 }, { -28869, 10, -4 }, { -12029, 10, -4 }, { 94, 10, -3 }, { -5128, 10, -4 }, { -22076, 10, -4 }, { 3677, 10, -4 }, { -23136, 10, -4 }, { -7603, 10, -4 }, { -14536, 10, -4 }, { -23932, 10, -4 }, { -8771, 10, -4 }, { -14446, 10, -4 }, { 3447, 10, -4 }, { 8644, 10, -4 }, { 16128, 10, -4 }, { 27465, 10, -4 }, { 32363, 10, -4 }, { 39794, 10, -4 }, { 47997, 10, -4 } }, z { { 12316, 10, -4 }, { 35, 10, -3 }, { 12304, 10, -4 }, { -5232, 10, -4 }, { -11306, 10, -4 }, { 13678, 10, -4 }, { -298, 10, -4 }, { 954, 10, -4 }, { -2901, 10, -4 }, { 10744, 10, -4 }, { -13691, 10, -4 }, { 10221, 10, -4 }, { -13826, 10, -4 }, { -2399, 10, -4 }, { 7618, 10, -4 }, { -1672, 10, -4 }, { -1139, 10, -4 }, { 20755, 10, -4 }, { -1577, 10, -4 }, { -12311, 10, -4 }, { -13975, 10, -4 }, { 9683, 10, -4 }, { -8946, 10, -4 }, { 4139, 10, -4 }, { -1599, 10, -3 }, { 767, 10, -3 }, { -5167, 10, -4 }, { -5541, 10, -4 }, { 14025, 10, -4 }, { 18289, 10, -4 }, { -23551, 10, -4 }, { -11984, 10, -4 }, { 20017, 10, -4 }, { 8088, 10, -4 }, { -16725, 10, -4 }, { -21295, 10, -4 }, { 9826, 10, -4 }, { 19222, 10, -4 }, { 27274, 10, -4 }, { 26116, 10, -4 }, { -3349, 10, -4 }, { -11302, 10, -4 }, { 2832, 10, -4 }, { -22109, 10, -4 }, { -22509, 10, -4 }, { 19771, 10, -4 }, { -15863, 10, -4 }, { -25987, 10, -4 }, { 16099, 10, -4 }, { -6735, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035543D200000001" }, { 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 { 759993, 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 { 40615, 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 { "10439779 11 17614547156362472200", "10670039 82 18335718138996705652", "11595378 159 18113329817007135760", "12403259 118 18267575828075737354", "12422481 6 18192458332344384081", "12596602 18 16660924508138212664", "12633257 1 17973159522280973548", "12925494 130 18266456503928076057", "12978246 48 18337389443667989132", "13583140 156 18043808688931419091", "14251764 38 18339356358232079528", "14739800 52 18339068389580965264", "14840074 17 18270973461092653973", "14950920 106 17822004290112264282", "15961568 22 18336267945981000636", "17349148 13 16081381760143517795", "17844677 252 18338520733521262034", "20764821 26 17910659188466213208", "21095088 737 18340468011637534349", "21315764 268 18337105644749246877", "21315764 371 16225768561924526680", "21623110 236 18410299094956314889", "21864079 5 18341605980444111390", "22907989 373 18130206208608709751", "23559900 14 17841433622727413558", "3459 39 17771601694296666008", "392239 28 17895485841965493003", "460360 51 18268423551693493322", "46194498 28 18131082515260753006", "469060 322 18115038518444326761", "508706 21 18043525019305554908", "5104073 3 18334297517800612417", "5252454 2 17845928654052406976", "5281201 14 18270407083618576606", "6086070 43 18048024182400643094", "7808743 9 17984134031875294536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54172, 10, -2 }, { 1247, 10, -2 }, { 441, 10, -2 }, { 16, 10, -1 }, { 505, 10, -2 }, { 341, 10, -2 }, { 1, 10, -1 }, { 355, 10, -2 }, { 317, 10, -2 }, { 101, 10, -2 }, { -23, 10, -2 }, { -12, 10, -2 }, { 7, 10, -2 }, { 159, 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 { 1097688, 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 { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 115, 90, 71, 125, 105, 39, 127, 16, 49, 29, 100, 18, 118, 61, 88, 101, 122, 112, 59, 32, 95, 54, 76, 74, 30, 98, 41, 108, 83, 79, 12, 28, 114, 31, 82, 66, 87, 123, 102, 60, 6, 25, 53, 93, 84, 94, 13, 69, 107, 110, 46, 5, 67, 47, 121, 27, 104, 126, 38, 130, 106, 2, 85, 10, 109, 117, 65, 128, 103, 57, 24, 62, 116, 52, 58, 21, 37, 45, 91, 96, 17, 120, 15, 22, 55, 72, 51, 9, 77, 89, 63, 44, 81, 129, 99, 92, 42, 80, 36, 111, 43, 75, 68, 124, 3, 8, 119, 7, 97, 23, 50, 64, 78, 20, 33, 19, 34, 56, 70, 26, 48, 14, 35, 40, 113, 11, 4, 73 } } } } }, 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 -0.06", "12 0.36", "13 0.36", "14 0.57", "15 0.3", "16 -0.02", "17 0.12", "2 1.5", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.08", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.65", "7 -0.85", "8 -0.48", "9 0.06" } }, { 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 { 72, 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 { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 15 18 19 hydrophobe", "5 3 16 20 23 24 rings", "6 17 21 22 25 26 27 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 1 } } }