PC-Compounds ::= { { id { id cid 56593128 }, 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 }, element { 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 7, 35, 20, 4, 10, 5, 20, 15, 20, 23, 24, 8, 9, 10, 11, 13, 12, 14, 15, 16, 30, 17, 31, 18, 32, 19, 33, 34, 21, 36, 22, 37, 21, 38, 22, 39, 40, 41, 25, 26, 42, 43, 44, 27, 45, 28, 46, 29, 47, 29, 48, 49 }, order { single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 20912, 10, -4 }, { -17065, 10, -4 }, { -14, 10, -4 }, { -13171, 10, -4 }, { -1683, 10, -3 }, { -34774, 10, -4 }, { 19088, 10, -4 }, { 2868, 10, -3 }, { 25467, 10, -4 }, { 4886, 10, -4 }, { 24114, 10, -4 }, { 33595, 10, -4 }, { 41734, 10, -4 }, { 22985, 10, -4 }, { -5295, 10, -4 }, { 32601, 10, -4 }, { 39239, 10, -4 }, { 50222, 10, -4 }, { 28628, 10, -4 }, { -2183, 10, -3 }, { 45656, 10, -4 }, { 36756, 10, -4 }, { -42874, 10, -4 }, { -4137, 10, -3 }, { -41352, 10, -4 }, { -52223, 10, -4 }, { -49182, 10, -4 }, { -60052, 10, -4 }, { -58532, 10, -4 }, { 14065, 10, -4 }, { 35502, 10, -4 }, { 45597, 10, -4 }, { 16546, 10, -4 }, { -4987, 10, -4 }, { 28789, 10, -4 }, { 29056, 10, -4 }, { 45499, 10, -4 }, { 60392, 10, -4 }, { 26659, 10, -4 }, { 52266, 10, -4 }, { 41125, 10, -4 }, { -43537, 10, -4 }, { -50631, 10, -4 }, { -34936, 10, -4 }, { -34263, 10, -4 }, { -53525, 10, -4 }, { -48025, 10, -4 }, { -6731, 10, -3 }, { -64629, 10, -4 } }, y { { 1809, 10, -4 }, { 3868, 10, -4 }, { 1541, 10, -4 }, { -1487, 10, -4 }, { -7047, 10, -4 }, { -4893, 10, -4 }, { 164, 10, -4 }, { -11908, 10, -4 }, { 13406, 10, -4 }, { -1839, 10, -4 }, { -22537, 10, -4 }, { 12933, 10, -4 }, { -11968, 10, -4 }, { 256, 10, -2 }, { -7036, 10, -4 }, { -33225, 10, -4 }, { 24656, 10, -4 }, { -22657, 10, -4 }, { 37324, 10, -4 }, { -67, 10, -4 }, { -33285, 10, -4 }, { 36851, 10, -4 }, { -1436, 10, -4 }, { -11642, 10, -4 }, { 11006, 10, -4 }, { -10536, 10, -4 }, { 1435, 10, -3 }, { -7195, 10, -4 }, { 5249, 10, -4 }, { -2287, 10, -3 }, { 3728, 10, -4 }, { -3813, 10, -4 }, { 26245, 10, -4 }, { -10781, 10, -4 }, { 7185, 10, -4 }, { -41496, 10, -4 }, { 24306, 10, -4 }, { -22699, 10, -4 }, { 46827, 10, -4 }, { -41604, 10, -4 }, { 45983, 10, -4 }, { -21995, 10, -4 }, { -6381, 10, -4 }, { -11824, 10, -4 }, { 18342, 10, -4 }, { -20349, 10, -4 }, { 24051, 10, -4 }, { -14291, 10, -4 }, { 7851, 10, -4 } }, z { { -22478, 10, -4 }, { 27218, 10, -4 }, { 7177, 10, -4 }, { 5729, 10, -4 }, { -6101, 10, -4 }, { 14414, 10, -4 }, { -794, 10, -3 }, { -4689, 10, -4 }, { -2257, 10, -4 }, { -4766, 10, -4 }, { 3104, 10, -4 }, { 9069, 10, -4 }, { -9604, 10, -4 }, { -8555, 10, -4 }, { -12804, 10, -4 }, { 5983, 10, -4 }, { 14098, 10, -4 }, { -6727, 10, -4 }, { -3527, 10, -4 }, { 16644, 10, -4 }, { 1067, 10, -4 }, { 78, 10, -2 }, { 2978, 10, -4 }, { 25573, 10, -4 }, { -314, 10, -3 }, { -1953, 10, -4 }, { -1419, 10, -3 }, { -13002, 10, -4 }, { -19121, 10, -4 }, { 7177, 10, -4 }, { 14494, 10, -4 }, { -1565, 10, -3 }, { -17284, 10, -4 }, { -22927, 10, -4 }, { -24338, 10, -4 }, { 12064, 10, -4 }, { 22967, 10, -4 }, { -10539, 10, -4 }, { -8402, 10, -4 }, { 3315, 10, -4 }, { 11733, 10, -4 }, { 22792, 10, -4 }, { 28096, 10, -4 }, { 34423, 10, -4 }, { 608, 10, -4 }, { 2514, 10, -4 }, { -18933, 10, -4 }, { -16865, 10, -4 }, { -27724, 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 "035F8AE800000001" }, { 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 { 1213786, 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 { 45732, 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 { "11545043 162 17531261555697622587", "12166972 35 18059569148780533243", "12342043 65 17462324384276145379", "12403260 363 18130788915163947625", "12539765 74 13768228094850721134", "12549972 3 17822306668610350041", "12616971 3 17774735190370694139", "12788726 201 17396698684384289450", "13533116 47 18410299120462121299", "13583140 156 18336273422085232767", "14068700 675 18058441002832596482", "14347329 18 16082207369027616165", "14950920 106 18125190240937060195", "15082195 135 17750526233291434927", "15131766 46 17984157113104280489", "15183329 4 17168708505750766423", "16994733 274 15719974517867032182", "17349148 13 17489307456151677503", "17844677 252 18413388718329707933", "17980427 23 17845097255257157745", "1813 80 18057616369581594390", "18222031 100 18129665175921366102", "20157964 124 18338789109200725709", "21033648 29 17894633673404634353", "21065201 7 17022913366991730307", "2132832 1 17988642939228006304", "23559900 14 17676213463405524983", "244849 19 18113625616037382299", "268830 7 18059592294839216481", "3004659 81 17775286049748460815", "4015057 19 18336266765038697259", "437815 12 18191587454436291262", "44317340 157 18409730664940654293", "474 4 18269839894706364560", "495365 180 18259702315324055442", "513532 50 17967803951434322826", "6086070 43 18270678649789217853", "67856867 119 18273212001994123609", "6823239 73 16805619082927963326", "7471813 234 18130787806972844648", "77296 10 18338791312508678599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56514, 10, -2 }, { 1332, 10, -2 }, { 375, 10, -2 }, { 195, 10, -2 }, { 1552, 10, -2 }, { 144, 10, -2 }, { -8, 10, -1 }, { -232, 10, -2 }, { 273, 10, -2 }, { -859, 10, -2 }, { -41, 10, -2 }, { 214, 10, -2 }, { 7, 10, -2 }, { 168, 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 { 1240668, 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 { 3036, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 140, 178, 162, 55, 90, 179, 153, 138, 166, 204, 100, 208, 191, 10, 152, 72, 187, 180, 69, 144, 158, 200, 7, 63, 26, 195, 198, 88, 42, 150, 31, 96, 76, 32, 86, 125, 54, 123, 101, 160, 85, 207, 172, 70, 82, 163, 19, 34, 168, 175, 36, 87, 11, 58, 53, 183, 92, 171, 182, 197, 8, 48, 59, 201, 15, 118, 103, 89, 173, 35, 156, 2, 133, 106, 186, 102, 52, 39, 50, 114, 27, 107, 95, 190, 83, 105, 194, 135, 202, 167, 23, 157, 127, 81, 199, 185, 67, 174, 128, 47, 93, 121, 77, 62, 176, 126, 57, 108, 154, 80, 149, 110, 5, 49, 142, 66, 43, 25, 6, 65, 68, 203, 196, 74, 45, 79, 170, 181, 164, 28, 143, 56, 9, 120, 134, 24, 4, 99, 51, 84, 177, 116, 22, 161, 61, 91, 119, 169, 3, 137, 193, 129, 18, 113, 124, 78, 14, 111, 130, 97, 132, 148, 44, 29, 117, 104, 75, 109, 189, 21, 41, 73, 131, 147, 136, 155, 30, 71, 165, 151, 188, 192, 12, 141, 17, 38, 13, 145, 37, 20, 139, 205, 98, 184, 64, 46, 60, 159, 33, 94, 16, 206, 146, 122, 112, 40, 115 } } } } }, 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 { "46", "1 -0.68", "10 0.11", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.64", "21 -0.15", "22 -0.15", "23 0.12", "24 0.3", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.71", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.83", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "6 -0.48", "7 0.75", "8 -0.14", "9 -0.14" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "5 3 4 5 10 15 rings", "6 23 25 26 27 28 29 rings", "6 8 11 13 16 18 21 rings", "6 9 12 14 17 19 22 rings" } } }, count { heavy-atom 29, 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 } } }