PC-Compounds ::= { { id { id cid 44457427 }, 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 { p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 17, 18, 21, 22, 24, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 41, 41, 44, 44, 45, 45, 46, 46, 47, 47 }, aid2 { 11, 15, 17, 19, 12, 16, 18, 20, 15, 23, 24, 26, 16, 23, 25, 27, 36, 38, 37, 39, 32, 62, 33, 63, 34, 64, 35, 65, 40, 41, 42, 43, 72, 73, 48, 49, 74, 75, 38, 42, 44, 39, 43, 45, 42, 48, 68, 43, 49, 69, 34, 36, 50, 35, 37, 51, 38, 52, 39, 53, 40, 54, 41, 55, 56, 57, 58, 59, 60, 61, 46, 66, 47, 67, 48, 70, 49, 71 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 7, top 36, bottom 34, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 8, top 35, bottom 37, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 9, top 32, bottom 38, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 10, top 39, bottom 33, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 5, top 40, bottom 32, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 6, top 33, bottom 41, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 5, top 34, bottom 28, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 6, top 29, bottom 35, below 57, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -41858, 10, -4 }, { -13179, 10, -4 }, { -52837, 10, -4 }, { -35286, 10, -4 }, { -3048, 10, -4 }, { 18234, 10, -4 }, { -2079, 10, -4 }, { 25086, 10, -4 }, { 3465, 10, -4 }, { 47687, 10, -4 }, { -28554, 10, -4 }, { -4516, 10, -4 }, { 26365, 10, -4 }, { 57706, 10, -4 }, { -41853, 10, -4 }, { -25877, 10, -4 }, { -53979, 10, -4 }, { -445, 10, -3 }, { -42909, 10, -4 }, { -1683, 10, -3 }, { 10457, 10, -4 }, { 52103, 10, -4 }, { -49224, 10, -4 }, { -47936, 10, -4 }, { -38778, 10, -4 }, { -67125, 10, -4 }, { -29591, 10, -4 }, { 5955, 10, -4 }, { 37894, 10, -4 }, { 18427, 10, -4 }, { 54896, 10, -4 }, { -11185, 10, -4 }, { 23518, 10, -4 }, { -4433, 10, -4 }, { 35436, 10, -4 }, { -13816, 10, -4 }, { 12221, 10, -4 }, { 4007, 10, -4 }, { 32536, 10, -4 }, { -26973, 10, -4 }, { 5745, 10, -4 }, { 17538, 10, -4 }, { 50641, 10, -4 }, { -3538, 10, -4 }, { 30557, 10, -4 }, { -2555, 10, -4 }, { 34744, 10, -4 }, { 9242, 10, -4 }, { 47952, 10, -4 }, { -20066, 10, -4 }, { 2192, 10, -3 }, { -12003, 10, -4 }, { 35605, 10, -4 }, { -13328, 10, -4 }, { 4538, 10, -4 }, { 13764, 10, -4 }, { 36371, 10, -4 }, { -35258, 10, -4 }, { -27386, 10, -4 }, { 12874, 10, -4 }, { 1272, 10, -4 }, { -6698, 10, -4 }, { 17056, 10, -4 }, { 7999, 10, -4 }, { 54742, 10, -4 }, { -12214, 10, -4 }, { 2086, 10, -3 }, { 26677, 10, -4 }, { 64028, 10, -4 }, { -10121, 10, -4 }, { 28742, 10, -4 }, { -63214, 10, -4 }, { -7148, 10, -4 }, { -53523, 10, -4 }, { -43834, 10, -4 } }, y { { 8387, 10, -4 }, { -27023, 10, -4 }, { -6416, 10, -4 }, { -29708, 10, -4 }, { 25344, 10, -4 }, { 2681, 10, -4 }, { 5517, 10, -3 }, { 14797, 10, -4 }, { 46581, 10, -4 }, { 841, 10, -4 }, { 17586, 10, -4 }, { -13631, 10, -4 }, { 22791, 10, -4 }, { 646, 10, -3 }, { 24, 10, -2 }, { -2197, 10, -3 }, { 19089, 10, -4 }, { -35346, 10, -4 }, { -195, 10, -3 }, { -34777, 10, -4 }, { -19047, 10, -4 }, { -2922, 10, -3 }, { -21572, 10, -4 }, { -5685, 10, -4 }, { -43647, 10, -4 }, { -2467, 10, -4 }, { -31115, 10, -4 }, { 16, 10, -1 }, { -5839, 10, -4 }, { 196, 10, -3 }, { -11312, 10, -4 }, { 45878, 10, -4 }, { 1054, 10, -4 }, { 38301, 10, -4 }, { -3699, 10, -4 }, { 34839, 10, -4 }, { 74, 10, -4 }, { 28229, 10, -4 }, { 2168, 10, -4 }, { 27532, 10, -4 }, { -137, 10, -2 }, { 14266, 10, -4 }, { -2848, 10, -4 }, { 5869, 10, -4 }, { -16531, 10, -4 }, { -5807, 10, -4 }, { -24508, 10, -4 }, { -8413, 10, -4 }, { -22068, 10, -4 }, { 51405, 10, -4 }, { -4629, 10, -4 }, { 33374, 10, -4 }, { -14662, 10, -4 }, { 38434, 10, -4 }, { 7744, 10, -4 }, { 32455, 10, -4 }, { 1241, 10, -3 }, { 34651, 10, -4 }, { 22892, 10, -4 }, { -21615, 10, -4 }, { -16036, 10, -4 }, { 595, 10, -2 }, { 17509, 10, -4 }, { 40837, 10, -4 }, { -1873, 10, -4 }, { 7537, 10, -4 }, { -18473, 10, -4 }, { 493, 10, -4 }, { -9346, 10, -4 }, { -13471, 10, -4 }, { -3275, 10, -3 }, { 15808, 10, -4 }, { -4451, 10, -3 }, { -9753, 10, -4 }, { -50483, 10, -4 } }, z { { -13709, 10, -4 }, { -13533, 10, -4 }, { 9195, 10, -4 }, { 5695, 10, -4 }, { -4794, 10, -4 }, { -13651, 10, -4 }, { -2103, 10, -4 }, { -40206, 10, -4 }, { 23298, 10, -4 }, { -34023, 10, -4 }, { -14022, 10, -4 }, { -16257, 10, -4 }, { 23781, 10, -4 }, { -2855, 10, -4 }, { 13, 10, -2 }, { -4906, 10, -4 }, { -1329, 10, -3 }, { -275, 10, -3 }, { -24538, 10, -4 }, { -25858, 10, -4 }, { 34776, 10, -4 }, { 25777, 10, -4 }, { 4919, 10, -4 }, { 24582, 10, -4 }, { -1705, 10, -4 }, { 6892, 10, -4 }, { 19502, 10, -4 }, { 14657, 10, -4 }, { -4302, 10, -4 }, { 29245, 10, -4 }, { 11396, 10, -4 }, { 3764, 10, -4 }, { -36685, 10, -4 }, { 15007, 10, -4 }, { -28647, 10, -4 }, { -6389, 10, -4 }, { -26523, 10, -4 }, { 7385, 10, -4 }, { -14941, 10, -4 }, { -406, 10, -3 }, { -26032, 10, -4 }, { 22605, 10, -4 }, { 1071, 10, -4 }, { 13886, 10, -4 }, { 72, 10, -3 }, { 20278, 10, -4 }, { 10568, 10, -4 }, { 28772, 10, -4 }, { 1671, 10, -3 }, { 6954, 10, -4 }, { -45892, 10, -4 }, { 21226, 10, -4 }, { -28415, 10, -4 }, { -1673, 10, -3 }, { -28016, 10, -4 }, { 4695, 10, -4 }, { -14104, 10, -4 }, { -4822, 10, -4 }, { 5822, 10, -4 }, { -23584, 10, -4 }, { -35753, 10, -4 }, { -9486, 10, -4 }, { -44975, 10, -4 }, { 297, 10, -2 }, { -27908, 10, -4 }, { 7679, 10, -4 }, { -3612, 10, -4 }, { 34993, 10, -4 }, { 15398, 10, -4 }, { 19404, 10, -4 }, { 1422, 10, -3 }, { -137, 10, -2 }, { -525, 10, -4 }, { 31543, 10, -4 }, { 3185, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A65DD300000001" }, { 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 { 353103, 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 { 142221, 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 { "10838868 49 18338220579568172866", "10974685 15 17838066901095905108", "11421498 54 18186525427213410482", "11828532 37 18338499916447372247", "12156800 1 18196386822369325114", "12422481 6 17417800764683613176", "12467345 10 17749108850923344295", "12788726 201 18263385640664519422", "15001296 14 16153994668099726595", "15721738 202 16443068292518533817", "20600515 1 17630913644497336046", "20764821 26 18199448004501458823", "3493558 16 18043531607832878714", "469060 322 17911840969944124165", "5081480 168 18059866103278477173", "550186 83 18199771252504442714", "57527358 35 16805903818048466405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 86888, 10, -2 }, { 1093, 10, -2 }, { 563, 10, -2 }, { 397, 10, -2 }, { 253, 10, -2 }, { 437, 10, -2 }, { 143, 10, -2 }, { -617, 10, -2 }, { -41, 10, -2 }, { 394, 10, -2 }, { -165, 10, -2 }, { -371, 10, -2 }, { -55, 10, -2 }, { -47, 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 { 1772116, 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 { 5048, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 2, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 138, 148, 4, 113, 145, 20, 115, 18, 88, 13, 131, 144, 2, 68, 92, 5, 111, 130, 25, 89, 143, 19, 47, 99, 140, 98, 32, 74, 41, 17, 116, 64, 107, 129, 57, 109, 51, 117, 12, 91, 132, 34, 95, 136, 120, 123, 40, 105, 118, 73, 83, 101, 139, 60, 104, 97, 128, 35, 135, 114, 3, 80, 48, 147, 36, 125, 46, 146, 10, 86, 103, 50, 65, 63, 54, 43, 108, 42, 124, 112, 126, 31, 58, 106, 26, 22, 93, 134, 56, 90, 53, 119, 85, 142, 102, 49, 55, 16, 61, 87, 137, 6, 96, 84, 23, 72, 69, 52, 33, 127, 7, 38, 100, 82, 141, 8, 78, 70, 15, 75, 37, 77, 110, 59, 9, 122, 76, 121, 94, 62, 81, 39, 27, 71, 67, 14, 24, 45, 29, 133, 30, 44, 28, 11, 79, 21 } } } } }, 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 { "63", "1 1.51", "10 -0.68", "11 -0.55", "12 -0.55", "13 -0.57", "14 -0.57", "15 -0.54", "16 -0.54", "17 -0.77", "18 -0.77", "19 -0.7", "2 1.51", "20 -0.7", "21 -0.57", "22 -0.57", "23 -0.54", "24 -0.77", "25 -0.77", "26 -0.7", "27 -0.7", "28 -0.47", "29 -0.47", "3 1.51", "30 -0.49", "31 -0.49", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "36 0.28", "37 0.28", "38 0.58", "39 0.58", "4 1.51", "40 0.28", "41 0.28", "42 0.69", "43 0.69", "44 -0.04", "45 -0.04", "46 -0.14", "47 -0.14", "48 0.62", "49 0.62", "5 -0.56", "6 -0.56", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.15", "67 0.15", "68 0.37", "69 0.37", "7 -0.68", "70 0.15", "71 0.15", "72 0.5", "73 0.5", "74 0.5", "75 0.5", "8 -0.68", "9 -0.68" } }, { 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 { 16, 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 { "28", "1 10 acceptor", "1 10 donor", "1 13 acceptor", "1 14 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 21 acceptor", "1 22 acceptor", "1 24 acceptor", "1 25 acceptor", "1 26 acceptor", "1 27 acceptor", "1 30 donor", "1 31 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 5 32 34 36 38 rings", "5 6 33 35 37 39 rings", "6 28 30 42 44 46 48 rings", "6 29 31 43 45 47 49 rings" } } }, count { heavy-atom 49, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }