PC-Compounds ::= { { id { id cid 56278157 }, 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 { cl, o, o, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 13, 15, 10, 11, 12, 13, 16, 38, 15, 19, 40, 8, 9, 13, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 15, 34, 35, 36, 37, 17, 18, 39, 41, 42, 43, 44, 45, 46, 20, 21, 22, 23, 47, 24, 48, 24, 49, 50 }, order { 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, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 4, top 14, bottom 15, below 34, 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 }, conformers { { x { { -42369, 10, -4 }, { 47724, 10, -4 }, { -20496, 10, -4 }, { 3259, 10, -4 }, { 48422, 10, -4 }, { -28089, 10, -4 }, { 29787, 10, -4 }, { 18474, 10, -4 }, { 27623, 10, -4 }, { 479, 10, -3 }, { 13635, 10, -4 }, { -10058, 10, -4 }, { 42897, 10, -4 }, { -11653, 10, -4 }, { -201, 10, -2 }, { 60939, 10, -4 }, { 6818, 10, -3 }, { 58544, 10, -4 }, { -3845, 10, -3 }, { -45665, 10, -4 }, { -4137, 10, -3 }, { -55799, 10, -4 }, { -51504, 10, -4 }, { -58719, 10, -4 }, { 29838, 10, -4 }, { 19466, 10, -4 }, { 19134, 10, -4 }, { 2889, 10, -3 }, { 35178, 10, -4 }, { -2544, 10, -4 }, { 351, 10, -3 }, { 12772, 10, -4 }, { 12942, 10, -4 }, { -1147, 10, -3 }, { -8002, 10, -4 }, { -22267, 10, -4 }, { -6616, 10, -4 }, { 43178, 10, -4 }, { 67232, 10, -4 }, { -26511, 10, -4 }, { 62261, 10, -4 }, { 70012, 10, -4 }, { 77839, 10, -4 }, { 5209, 10, -3 }, { 53632, 10, -4 }, { 6799, 10, -3 }, { -3633, 10, -3 }, { -61514, 10, -4 }, { -53792, 10, -4 }, { -66609, 10, -4 } }, y { { -9513, 10, -4 }, { 7018, 10, -4 }, { 13058, 10, -4 }, { 16556, 10, -4 }, { -10079, 10, -4 }, { 4926, 10, -4 }, { 4937, 10, -4 }, { -2751, 10, -4 }, { 19986, 10, -4 }, { 2086, 10, -4 }, { 24059, 10, -4 }, { 20934, 10, -4 }, { 974, 10, -4 }, { 35851, 10, -4 }, { 12641, 10, -4 }, { -16034, 10, -4 }, { -2202, 10, -3 }, { -26512, 10, -4 }, { -3972, 10, -4 }, { -11125, 10, -4 }, { -5533, 10, -4 }, { -19838, 10, -4 }, { -14247, 10, -4 }, { -214, 10, -2 }, { 2526, 10, -4 }, { -13489, 10, -4 }, { -16, 10, -2 }, { 23101, 10, -4 }, { 25441, 10, -4 }, { -3722, 10, -4 }, { -526, 10, -4 }, { 22551, 10, -4 }, { 34815, 10, -4 }, { 19266, 10, -4 }, { 3866, 10, -3 }, { 38597, 10, -4 }, { 42027, 10, -4 }, { -14717, 10, -4 }, { -8117, 10, -4 }, { 5566, 10, -4 }, { -29976, 10, -4 }, { -14377, 10, -4 }, { -2624, 10, -3 }, { -34576, 10, -4 }, { -2209, 10, -3 }, { -3094, 10, -3 }, { -417, 10, -4 }, { -25489, 10, -4 }, { -15473, 10, -4 }, { -28184, 10, -4 } }, z { { 27159, 10, -4 }, { -11759, 10, -4 }, { -16241, 10, -4 }, { -189, 10, -4 }, { 4026, 10, -4 }, { 4428, 10, -4 }, { 3831, 10, -4 }, { -2972, 10, -4 }, { 2358, 10, -4 }, { 1856, 10, -4 }, { 7021, 10, -4 }, { 3992, 10, -4 }, { -2218, 10, -4 }, { 1299, 10, -4 }, { -3977, 10, -4 }, { -61, 10, -4 }, { 11935, 10, -4 }, { -10854, 10, -4 }, { 72, 10, -3 }, { 10277, 10, -4 }, { -1283, 10, -3 }, { 6286, 10, -4 }, { -16822, 10, -4 }, { -7265, 10, -4 }, { 14547, 10, -4 }, { -954, 10, -4 }, { -13878, 10, -4 }, { -8099, 10, -4 }, { 8149, 10, -4 }, { -3836, 10, -4 }, { 12447, 10, -4 }, { 17863, 10, -4 }, { 5126, 10, -4 }, { 14751, 10, -4 }, { -8651, 10, -4 }, { 1611, 10, -4 }, { 8802, 10, -4 }, { 1139, 10, -3 }, { -4303, 10, -4 }, { 14457, 10, -4 }, { 16597, 10, -4 }, { 19566, 10, -4 }, { 8974, 10, -4 }, { -7192, 10, -4 }, { -19591, 10, -4 }, { -14179, 10, -4 }, { -20891, 10, -4 }, { 13606, 10, -4 }, { -2737, 10, -3 }, { -10375, 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 "035ABC8D00000001" }, { 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 { 520036, 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 { 40595, 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 { "10 15 13758351185169801570", "10319926 262 15122967178484397069", "11089746 13 13190336915930201180", "11809386 21 18189890925131881672", "11991303 11 18044657495430274645", "12166972 35 17821732753515556294", "12422481 6 17060348383273589364", "12596602 18 16916510384198061011", "12760667 363 18409167705727372587", "12892183 10 14836137541323045797", "13103583 49 17774738523175632193", "13540713 4 18268406032401638664", "13544653 18 18336830900561717681", "13782708 43 18260265239961574462", "13862211 1 18413105073983211790", "13911852 28 18342737446676165525", "13955234 65 17984417718133325088", "14211702 104 18266458699188984362", "14251764 30 18411983597897861447", "14347332 77 18409448046996097940", "14950920 106 16415188005536461131", "14951699 99 12391508720122639282", "15188451 53 16917060105810583063", "15519825 34 15051150403241742399", "17492 89 18269276773286346446", "17780758 139 17561084683472446579", "17870717 6 17095518535438054963", "1813 80 18200609101966479213", "18927931 339 18339084791570412415", "193927 3 18410578353681862860", "19958102 18 17385724682076397610", "20028762 73 18202842167111954294", "20281389 69 10519982660608726734", "21033650 10 16443334331124651109", "21682296 61 18413109450460005919", "22950370 63 18341337776848169461", "23522609 53 18053417454159410984", "23559900 14 17677050251746959545", "25122255 55 18261115166433673778", "2838139 119 8718558180968620642", "2916195 48 10807943669449340719", "312425 54 16988568978510285538", "314194 84 18340773735893602448", "329604 57 18335141981902433670", "34797466 226 16661209290155131101", "4259306 186 18334293192969030693", "445580 182 16702025249132197507", "465052 167 18271810159144563966", "484985 159 18340203004145164933", "4938544 92 17346043255853100089", "5104073 3 18060700589338107072", "513202 73 18411422800224163261", "5718773 13 18340480157952882967", "636775 72 9005326233528663174", "636775 8 18341340986175534518", "6431902 208 18409166576161990882", "7970288 3 18342452659990078206" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4691, 10, -1 }, { 1693, 10, -2 }, { 329, 10, -2 }, { 154, 10, -2 }, { 1174, 10, -2 }, { 148, 10, -2 }, { 52, 10, -2 }, { -1893, 10, -2 }, { 1, 10, -1 }, { 121, 10, -2 }, { 1, 10, -2 }, { -201, 10, -2 }, { -7, 10, -1 }, { -4, 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 { 954979, 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 { 2721, 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, 127, 62, 9, 55, 164, 11, 121, 135, 67, 105, 151, 115, 155, 142, 102, 45, 34, 148, 25, 50, 128, 64, 24, 61, 144, 74, 68, 70, 4, 72, 88, 111, 75, 112, 43, 147, 113, 46, 29, 145, 119, 130, 85, 38, 73, 98, 161, 21, 44, 120, 42, 131, 126, 154, 143, 39, 118, 10, 124, 156, 57, 36, 49, 14, 33, 90, 107, 71, 109, 30, 83, 138, 134, 125, 59, 166, 141, 28, 122, 87, 15, 101, 167, 93, 139, 26, 76, 35, 58, 103, 106, 17, 63, 95, 60, 153, 89, 136, 94, 152, 18, 27, 13, 54, 37, 140, 79, 22, 110, 158, 19, 92, 80, 149, 157, 168, 47, 129, 84, 159, 66, 100, 7, 52, 91, 40, 163, 108, 3, 133, 117, 114, 116, 123, 132, 56, 160, 48, 32, 65, 165, 12, 97, 77, 82, 78, 150, 20, 81, 104, 137, 162, 51, 41, 86, 31, 146, 99, 96, 23, 8, 6, 16, 69, 2, 53, 5 } } } } }, 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 { "25", "1 -0.18", "10 0.27", "11 0.27", "12 0.33", "13 0.57", "15 0.57", "16 0.3", "19 0.12", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "38 0.37", "4 -0.81", "40 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.55", "7 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 { 82, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "3 16 17 18 hydrophobe", "6 19 20 21 22 23 24 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 6 } } }