PC-Compounds ::= { { id { id cid 71152145 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20 }, aid2 { 14, 41, 14, 19, 42, 19, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 12, 14, 29, 11, 30, 31, 13, 32, 33, 15, 16, 19, 34, 35, 17, 36, 18, 37, 20, 38, 20, 39, 40 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 12, bottom 14, below 29, parity any, 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 }, conformers { { x { { -36294, 10, -4 }, { -50636, 10, -4 }, { 83497, 10, -4 }, { 71574, 10, -4 }, { -3901, 10, -4 }, { 9567, 10, -4 }, { -15741, 10, -4 }, { 2189, 10, -3 }, { -2911, 10, -3 }, { 34999, 10, -4 }, { 46826, 10, -4 }, { -33472, 10, -4 }, { 60131, 10, -4 }, { -39951, 10, -4 }, { -40167, 10, -4 }, { -30777, 10, -4 }, { -44165, 10, -4 }, { -34775, 10, -4 }, { 71974, 10, -4 }, { -41469, 10, -4 }, { -5358, 10, -4 }, { -3406, 10, -4 }, { 10865, 10, -4 }, { 9204, 10, -4 }, { -16296, 10, -4 }, { -13546, 10, -4 }, { 22518, 10, -4 }, { 20528, 10, -4 }, { -2784, 10, -3 }, { 36708, 10, -4 }, { 34251, 10, -4 }, { 45151, 10, -4 }, { 47378, 10, -4 }, { 59872, 10, -4 }, { 617, 10, -2 }, { -4235, 10, -3 }, { -25812, 10, -4 }, { -49385, 10, -4 }, { -32726, 10, -4 }, { -44593, 10, -4 }, { -43192, 10, -4 }, { 9139, 10, -3 } }, y { { 32701, 10, -4 }, { 17256, 10, -4 }, { 465, 10, -4 }, { -131, 10, -2 }, { 5705, 10, -4 }, { 9885, 10, -4 }, { 13842, 10, -4 }, { 2768, 10, -4 }, { 10119, 10, -4 }, { 6945, 10, -4 }, { -1122, 10, -4 }, { -4222, 10, -4 }, { 3053, 10, -4 }, { 20005, 10, -4 }, { -11388, 10, -4 }, { -10202, 10, -4 }, { -24538, 10, -4 }, { -23349, 10, -4 }, { -4304, 10, -4 }, { -30517, 10, -4 }, { -4976, 10, -4 }, { 6889, 10, -4 }, { 2069, 10, -3 }, { 8222, 10, -4 }, { 13114, 10, -4 }, { 24419, 10, -4 }, { 4734, 10, -4 }, { -8056, 10, -4 }, { 11272, 10, -4 }, { 17647, 10, -4 }, { 5422, 10, -4 }, { -11816, 10, -4 }, { 151, 10, -4 }, { 1146, 10, -4 }, { 13774, 10, -4 }, { -6841, 10, -4 }, { -4912, 10, -4 }, { -30116, 10, -4 }, { -27993, 10, -4 }, { -4075, 10, -3 }, { 39219, 10, -4 }, { -4053, 10, -4 } }, z { { 3603, 10, -4 }, { -4856, 10, -4 }, { -4346, 10, -4 }, { 9494, 10, -4 }, { 3064, 10, -4 }, { -2932, 10, -4 }, { -2306, 10, -4 }, { 2746, 10, -4 }, { 4467, 10, -4 }, { -3961, 10, -4 }, { 1508, 10, -4 }, { 1863, 10, -4 }, { -4754, 10, -4 }, { 413, 10, -4 }, { 11782, 10, -4 }, { -10446, 10, -4 }, { 9391, 10, -4 }, { -12837, 10, -4 }, { 1025, 10, -4 }, { -2917, 10, -4 }, { 1127, 10, -4 }, { 1396, 10, -3 }, { -151, 10, -3 }, { -13774, 10, -4 }, { -13225, 10, -4 }, { -329, 10, -4 }, { 13519, 10, -4 }, { 1584, 10, -4 }, { 15327, 10, -4 }, { -2296, 10, -4 }, { -14794, 10, -4 }, { -291, 10, -4 }, { 12394, 10, -4 }, { -15541, 10, -4 }, { -31, 10, -2 }, { 21407, 10, -4 }, { -18507, 10, -4 }, { 17111, 10, -4 }, { -2244, 10, -3 }, { -4784, 10, -4 }, { 1123, 10, -4 }, { -667, 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 "043DB21100000002" }, { 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 { 292414, 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 { 35638, 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 { "11315181 36 18333450958250907644", "11524674 6 17418371389469552879", "11545043 162 18202559596960060040", "11809386 21 18335417988974664259", "12091667 2 18259709995311136792", "12616971 3 17167874053829343020", "13288520 33 18408887360300576361", "14251751 18 18271809059870345192", "14844126 61 18412826906595432427", "15183329 4 17167857578714649162", "15716309 27 18341898519583734210", "17093844 174 18413101758447716528", "17492 89 18193275423743674693", "17780758 139 18410855460244466413", "17844677 252 18341898528052791296", "18927931 339 18413393158919723111", "21054139 6 18186518830818812050", "21236236 1 18408886247904170202", "21709351 56 18113053852827244580", "220451 1 18114464466595907352", "2303208 19 17632305566795089342", "23081809 10 17967255300165572700", "23402539 116 18113057129987452860", "23522609 53 17897473660817038476", "23559900 14 18271516555059416312", "328310 630 12175615209799205834", "397830 11 17774709987782117872", "484985 159 18338225055641591999", "5104073 3 18201721794838168520", "559249 180 18407758127810361445", "58260988 114 17096106769932572537", "59755656 520 16660368069307583993", "6431902 208 18335421304927137786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38811, 10, -2 }, { 1941, 10, -2 }, { 288, 10, -2 }, { 97, 10, -2 }, { 5168, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { 611, 10, -2 }, { -73, 10, -2 }, { -692, 10, -2 }, { 3, 10, -2 }, { -67, 10, -2 }, { 44, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 774414, 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 { 2277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 101, 103, 123, 83, 76, 127, 104, 96, 3, 17, 136, 39, 80, 69, 98, 109, 28, 110, 155, 50, 67, 5, 94, 18, 36, 128, 87, 33, 147, 116, 149, 59, 91, 19, 71, 142, 37, 148, 13, 130, 1, 75, 144, 146, 70, 79, 124, 48, 52, 89, 43, 23, 99, 11, 125, 42, 16, 119, 133, 34, 45, 92, 55, 63, 112, 140, 58, 51, 113, 9, 60, 105, 78, 108, 54, 102, 139, 44, 156, 114, 32, 20, 25, 27, 15, 100, 90, 68, 159, 7, 53, 134, 31, 21, 64, 121, 29, 12, 6, 141, 138, 72, 8, 137, 81, 107, 158, 129, 14, 24, 126, 85, 145, 122, 106, 117, 26, 93, 4, 46, 154, 30, 118, 35, 95, 150, 135, 61, 66, 22, 115, 41, 131, 86, 10, 40, 57, 160, 132, 65, 143, 73, 88, 62, 77, 84, 97, 153, 151, 38, 111, 47, 82, 120, 157, 152, 74, 49, 56 } } } } }, 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 { "21", "1 -0.65", "12 -0.14", "13 0.06", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.57", "20 -0.15", "3 -0.65", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.5", "42 0.5", "9 0.2" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 14 anion", "3 3 4 19 anion", "6 12 15 16 17 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }