PC-Compounds ::= { { id { id cid 46505641 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 20, 21, 24, 29, 36, 37, 38, 37, 14, 15, 16, 17, 19, 20, 20, 21, 23, 24, 30, 61, 12, 13, 18, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 49, 50, 51, 52, 53, 54, 55, 21, 22, 56, 24, 57, 58, 25, 26, 27, 59, 28, 60, 29, 62, 29, 63, 31, 32, 33, 64, 34, 65, 35, 66, 35, 67, 37, 68, 69, 70, 39, 71, 72, 73, 74, 75 }, order { double, 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, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 8, top 21, bottom 22, below 56, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -16523, 10, -4 }, { -939, 10, -4 }, { -7001, 10, -4 }, { 34561, 10, -4 }, { 68708, 10, -4 }, { 59286, 10, -4 }, { -5983, 10, -3 }, { -23648, 10, -4 }, { -5641, 10, -4 }, { 8737, 10, -4 }, { -87605, 10, -4 }, { -83053, 10, -4 }, { -75739, 10, -4 }, { -70892, 10, -4 }, { -63825, 10, -4 }, { -48118, 10, -4 }, { -35492, 10, -4 }, { -99093, 10, -4 }, { -19079, 10, -4 }, { -15266, 10, -4 }, { -7328, 10, -4 }, { -14552, 10, -4 }, { 4647, 10, -4 }, { -4024, 10, -4 }, { 16633, 10, -4 }, { 2716, 10, -4 }, { 26684, 10, -4 }, { 12767, 10, -4 }, { 2475, 10, -3 }, { 2109, 10, -3 }, { 21318, 10, -4 }, { 33039, 10, -4 }, { 33496, 10, -4 }, { 45217, 10, -4 }, { 45445, 10, -4 }, { 46558, 10, -4 }, { 58137, 10, -4 }, { 8179, 10, -3 }, { 92069, 10, -4 }, { -91213, 10, -4 }, { -91238, 10, -4 }, { -80546, 10, -4 }, { -727, 10, -2 }, { -78706, 10, -4 }, { -73746, 10, -4 }, { -67785, 10, -4 }, { -5568, 10, -3 }, { -66408, 10, -4 }, { -4696, 10, -3 }, { -49214, 10, -4 }, { -35877, 10, -4 }, { -34435, 10, -4 }, { -10247, 10, -3 }, { -107633, 10, -4 }, { -96079, 10, -4 }, { -26861, 10, -4 }, { -2295, 10, -3 }, { -10603, 10, -4 }, { 18809, 10, -4 }, { -6717, 10, -4 }, { 9526, 10, -4 }, { 35786, 10, -4 }, { 11123, 10, -4 }, { 12499, 10, -4 }, { 32993, 10, -4 }, { 33463, 10, -4 }, { 54265, 10, -4 }, { 53239, 10, -4 }, { 51719, 10, -4 }, { 44688, 10, -4 }, { 82578, 10, -4 }, { 83461, 10, -4 }, { 90393, 10, -4 }, { 91262, 10, -4 }, { 102205, 10, -4 } }, y { { 13476, 10, -4 }, { 13281, 10, -4 }, { -24324, 10, -4 }, { 53444, 10, -4 }, { -21853, 10, -4 }, { -33274, 10, -4 }, { -3484, 10, -4 }, { 2884, 10, -4 }, { 16415, 10, -4 }, { -14502, 10, -4 }, { -12788, 10, -4 }, { -1689, 10, -4 }, { -21857, 10, -4 }, { 5766, 10, -4 }, { -13733, 10, -4 }, { 3849, 10, -4 }, { -4371, 10, -4 }, { -20827, 10, -4 }, { 144, 10, -3 }, { 11301, 10, -4 }, { 1101, 10, -3 }, { -12648, 10, -4 }, { 25896, 10, -4 }, { -1795, 10, -3 }, { 25546, 10, -4 }, { 35504, 10, -4 }, { 34803, 10, -4 }, { 44763, 10, -4 }, { 44412, 10, -4 }, { -17579, 10, -4 }, { -24888, 10, -4 }, { -13315, 10, -4 }, { -27931, 10, -4 }, { -16359, 10, -4 }, { -23665, 10, -4 }, { 5251, 10, -3 }, { -26849, 10, -4 }, { -24338, 10, -4 }, { -18078, 10, -4 }, { -8136, 10, -4 }, { 5423, 10, -4 }, { -5954, 10, -4 }, { -27585, 10, -4 }, { -29153, 10, -4 }, { 11298, 10, -4 }, { 13148, 10, -4 }, { -20806, 10, -4 }, { -9168, 10, -4 }, { 1319, 10, -3 }, { 6817, 10, -4 }, { -13939, 10, -4 }, { -6753, 10, -4 }, { -28579, 10, -4 }, { -14335, 10, -4 }, { -25727, 10, -4 }, { 507, 10, -3 }, { -19682, 10, -4 }, { -12925, 10, -4 }, { 17951, 10, -4 }, { 37002, 10, -4 }, { -9182, 10, -4 }, { 33892, 10, -4 }, { 52378, 10, -4 }, { -28523, 10, -4 }, { -7603, 10, -4 }, { -33634, 10, -4 }, { -12831, 10, -4 }, { 6046, 10, -3 }, { 43008, 10, -4 }, { 54325, 10, -4 }, { -19948, 10, -4 }, { -35147, 10, -4 }, { -7291, 10, -4 }, { -22243, 10, -4 }, { -1979, 10, -3 } }, z { { -21689, 10, -4 }, { 26614, 10, -4 }, { -27, 10, -4 }, { -7463, 10, -4 }, { -3208, 10, -4 }, { -20835, 10, -4 }, { -4602, 10, -4 }, { 2526, 10, -4 }, { 3723, 10, -4 }, { 14383, 10, -4 }, { -341, 10, -3 }, { -12944, 10, -4 }, { 2, 10, -3 }, { -7406, 10, -4 }, { 5135, 10, -4 }, { 196, 10, -4 }, { -1937, 10, -4 }, { -9438, 10, -4 }, { 16185, 10, -4 }, { -5093, 10, -4 }, { 16402, 10, -4 }, { 19634, 10, -4 }, { 857, 10, -4 }, { 10021, 10, -4 }, { 7986, 10, -4 }, { -907, 10, -3 }, { 519, 10, -3 }, { -11865, 10, -4 }, { -4735, 10, -4 }, { 8202, 10, -4 }, { -3677, 10, -4 }, { 13998, 10, -4 }, { -9759, 10, -4 }, { 7916, 10, -4 }, { -3964, 10, -4 }, { 204, 10, -4 }, { -10312, 10, -4 }, { -8469, 10, -4 }, { 712, 10, -4 }, { 5861, 10, -4 }, { -14579, 10, -4 }, { -22747, 10, -4 }, { -8842, 10, -4 }, { 765, 10, -3 }, { 164, 10, -3 }, { -14901, 10, -4 }, { 7, 10, -1 }, { 14783, 10, -4 }, { -5462, 10, -4 }, { 10709, 10, -4 }, { 3302, 10, -4 }, { -12574, 10, -4 }, { -248, 10, -3 }, { -11636, 10, -4 }, { -18759, 10, -4 }, { 22971, 10, -4 }, { 19533, 10, -4 }, { 2987, 10, -3 }, { 1542, 10, -3 }, { -14162, 10, -4 }, { 23022, 10, -4 }, { 11018, 10, -4 }, { -19441, 10, -4 }, { -876, 10, -3 }, { 23248, 10, -4 }, { -19013, 10, -4 }, { 12783, 10, -4 }, { -3267, 10, -4 }, { -1544, 10, -4 }, { 10843, 10, -4 }, { -18475, 10, -4 }, { -9098, 10, -4 }, { 1583, 10, -4 }, { 10806, 10, -4 }, { -3018, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C59EA900000002" }, { 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 { 1186812, 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 { 55824, 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 { "11607047 141 18201442510811418353", "11621639 148 18340480149794770178", "12522641 126 18269832172376116191", "12522641 33 18189894412666938141", "12522641 68 17251473470227145493", "12788726 201 17684372750692014920", "12977781 61 17752504293549437747", "13540713 4 17896894351037248563", "14068700 675 18201160957654897320", "15064986 96 18189051069741420289", "15198563 99 18193000313850611700", "15264996 44 18271542940229984596", "15320294 125 12319159661593941656", "15439362 3 18264486359220797237", "15444296 7 17988916808155271967", "15979999 66 18335701620088436621", "21033648 29 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4308, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 44, 29, 142, 166, 53, 40, 57, 100, 8, 117, 97, 127, 111, 125, 157, 138, 133, 43, 162, 31, 49, 149, 114, 24, 140, 82, 164, 89, 86, 66, 32, 52, 155, 158, 9, 126, 46, 163, 132, 96, 10, 118, 72, 106, 109, 47, 41, 147, 120, 18, 73, 135, 134, 122, 92, 51, 108, 115, 84, 144, 148, 6, 85, 146, 12, 56, 30, 42, 76, 165, 61, 48, 19, 151, 98, 156, 26, 55, 116, 90, 131, 14, 63, 75, 130, 78, 4, 137, 112, 145, 153, 34, 123, 11, 141, 79, 168, 160, 121, 139, 27, 87, 3, 35, 94, 7, 80, 50, 67, 143, 104, 65, 81, 129, 25, 159, 70, 136, 150, 39, 167, 105, 71, 107, 69, 23, 45, 110, 1, 28, 95, 154, 119, 128, 20, 93, 88, 60, 54, 5, 58, 62, 59, 101, 91, 68, 74, 13, 161, 77, 113, 33, 152, 99, 21, 103, 36, 64, 124, 15, 83, 38, 22, 17, 37, 102, 16 } } } } }, 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 { "43", "1 -0.38", "10 -0.55", "14 0.27", "15 0.27", "16 0.27", "17 0.3", "19 0.36", "2 -0.57", "20 0.5", "21 0.57", "22 0.06", "23 0.12", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.09", "36 0.28", "37 0.63", "38 0.28", "4 -0.36", "5 -0.43", "59 0.15", "6 -0.57", "60 0.15", "61 0.37", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.81", "8 -0.66", "9 -0.24" } }, { 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 { 138, 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 { "11", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "5 8 9 19 20 21 rings", "6 23 25 26 27 28 29 rings", "6 30 31 32 33 34 35 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 39, 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 8 } } }