PC-Compounds ::= { { id { id cid 71204091 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22 }, aid2 { 7, 10, 25, 10, 15, 15, 19, 18, 22, 18, 38, 39, 7, 8, 9, 23, 24, 11, 12, 13, 26, 17, 14, 27, 28, 29, 30, 14, 31, 32, 16, 18, 20, 19, 33, 35, 21, 34, 22, 36, 37 }, order { single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -13355, 10, -4 }, { 10061, 10, -4 }, { 23968, 10, -4 }, { 47393, 10, -4 }, { 27319, 10, -4 }, { -37527, 10, -4 }, { -25614, 10, -4 }, { -41768, 10, -4 }, { -44439, 10, -4 }, { -74, 10, -3 }, { -52921, 10, -4 }, { -34529, 10, -4 }, { -55593, 10, -4 }, { -59834, 10, -4 }, { 21926, 10, -4 }, { 33682, 10, -4 }, { -3, 10, -4 }, { 36451, 10, -4 }, { 12739, 10, -4 }, { 42727, 10, -4 }, { 54102, 10, -4 }, { 55956, 10, -4 }, { -26273, 10, -4 }, { -25847, 10, -4 }, { -13756, 10, -4 }, { -41258, 10, -4 }, { -56362, 10, -4 }, { -39299, 10, -4 }, { -24222, 10, -4 }, { -34569, 10, -4 }, { -60972, 10, -4 }, { -68517, 10, -4 }, { -8473, 10, -4 }, { 41077, 10, -4 }, { 14327, 10, -4 }, { 61285, 10, -4 }, { 64667, 10, -4 }, { 17481, 10, -4 }, { 29724, 10, -4 } }, y { { 3834, 10, -4 }, { 1588, 10, -4 }, { 20182, 10, -4 }, { -19699, 10, -4 }, { -16762, 10, -4 }, { 2752, 10, -4 }, { 11082, 10, -4 }, { -7518, 10, -4 }, { 5367, 10, -4 }, { 9222, 10, -4 }, { -15173, 10, -4 }, { -10504, 10, -4 }, { -2289, 10, -4 }, { -1256, 10, -3 }, { 7608, 10, -4 }, { -228, 10, -4 }, { 22239, 10, -4 }, { -12123, 10, -4 }, { 27246, 10, -4 }, { 4177, 10, -4 }, { -3343, 10, -4 }, { -15099, 10, -4 }, { 14308, 10, -4 }, { 2024, 10, -3 }, { -5722, 10, -4 }, { 13312, 10, -4 }, { -23215, 10, -4 }, { -18701, 10, -4 }, { -13601, 10, -4 }, { -1817, 10, -4 }, { -259, 10, -4 }, { -18522, 10, -4 }, { 28582, 10, -4 }, { 13415, 10, -4 }, { 37382, 10, -4 }, { -11, 10, -3 }, { -21327, 10, -4 }, { -14659, 10, -4 }, { -2545, 10, -3 } }, z { { 415, 10, -4 }, { 1201, 10, -4 }, { -5251, 10, -4 }, { -229, 10, -3 }, { -14473, 10, -4 }, { 1327, 10, -4 }, { -21, 10, -2 }, { -7105, 10, -4 }, { 13157, 10, -4 }, { -1461, 10, -4 }, { -3706, 10, -4 }, { -19821, 10, -4 }, { 16557, 10, -4 }, { 8125, 10, -4 }, { -88, 10, -3 }, { 1881, 10, -4 }, { -5984, 10, -4 }, { -4665, 10, -4 }, { -7714, 10, -4 }, { 11479, 10, -4 }, { 14201, 10, -4 }, { 7106, 10, -4 }, { -12562, 10, -4 }, { 3956, 10, -4 }, { 3784, 10, -4 }, { 19856, 10, -4 }, { -10156, 10, -4 }, { -25316, 10, -4 }, { -17852, 10, -4 }, { -2648, 10, -3 }, { 25771, 10, -4 }, { 10774, 10, -4 }, { -8215, 10, -4 }, { 16972, 10, -4 }, { -11241, 10, -4 }, { 21648, 10, -4 }, { 8857, 10, -4 }, { -13345, 10, -4 }, { -19092, 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 "043E7CFB00000003" }, { 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 { 807193, 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 { 45814, 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 { "11796584 16 16805595937143321434", "12363563 72 18186807946041032664", "12422481 6 17846213289830109982", "12596602 18 16415478267900377050", "12616971 3 18411702119005744709", "12892183 10 17417813894256543560", "13533116 47 18338802342132088713", "13551218 46 18343588434664810303", "13583140 156 16916770856347311849", "13685833 64 18113903771004360019", "13782708 43 17167865309402535619", "13862211 1 18113893841082410146", "13899415 180 18113609088650319244", "13914758 101 18411134724489204853", "13955234 65 18191026909564744480", "14123256 34 18260272923562991706", "1420 369 18410293601096433673", "14211702 104 18190185783559736971", "14251757 5 13335320718144937241", "14341114 176 17060342907280015800", "14341114 328 16415474973960647666", "14528608 73 8214141837411852915", "14739800 52 17273692276446458504", "14849402 71 17701811301540726184", "15188451 53 17917703648133100407", "15210252 30 10447919586404272746", "15250474 111 18058725961270916911", "15348495 7 16128366112438507994", "15788980 27 18260828194067258973", "17349148 13 18411705395543584801", "17780758 139 18060417993712015673", "17844677 252 17676206888174988037", "17857418 61 18272366507981196919", "17870717 6 15719389551895328963", "1813 80 18334584520395328396", "18222031 100 18333730208798477744", "19377110 9 18060137699350495705", "193927 3 18186806872140862289", "1979834 28 17846227639162826078", "20028762 73 18412262869704789203", "20645477 70 18041279962627213128", "21315764 119 15647318703282772843", "23402539 116 18334568006298607856", "23522609 53 18046380524149708388", "23559900 14 15936694873439866957", "2767999 5 11023823955146600475", "2838139 119 8935002563955798770", "312425 54 17917714569549398595", "314194 84 18334858333371551920", "34797466 226 15285648754234819285", "351380 3 18335420157790587467", "3737641 26 18196653999611553422", "465052 167 18334579044781302986", "5104073 3 18200305508028935656", "5281201 14 17167860911145183765", "559249 180 18410571765650358753", "5718773 13 18042114359568741762", "5924683 9 16629951231624704679", "636775 8 17840876180046075566", "7064713 232 17418371398070140559", "7495541 125 17240205460115727956", "7970288 3 18261109651611555875", "8863177 126 17460048464141994075", "9689198 14 15410324590202164240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42784, 10, -2 }, { 1519, 10, -2 }, { 22, 10, -1 }, { 14, 10, -1 }, { 451, 10, -2 }, { 87, 10, -2 }, { 1, 10, -2 }, { -938, 10, -2 }, { -544, 10, -2 }, { -149, 10, -2 }, { 7, 10, -1 }, { 88, 10, -2 }, { -33, 10, -2 }, { -4, 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 { 933066, 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 { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 79, 217, 71, 218, 220, 129, 119, 44, 194, 46, 85, 186, 222, 59, 211, 195, 227, 64, 95, 56, 97, 115, 235, 174, 203, 10, 99, 198, 91, 105, 230, 223, 138, 141, 76, 128, 72, 80, 49, 136, 180, 213, 148, 98, 212, 134, 14, 144, 131, 204, 35, 121, 179, 164, 210, 196, 93, 224, 69, 28, 225, 70, 142, 40, 228, 52, 103, 185, 90, 168, 201, 145, 120, 187, 171, 8, 169, 154, 216, 173, 151, 114, 197, 116, 104, 199, 118, 167, 48, 60, 22, 221, 202, 163, 21, 111, 127, 42, 207, 149, 205, 238, 166, 231, 161, 31, 82, 23, 92, 117, 108, 233, 184, 133, 106, 77, 143, 159, 175, 124, 158, 37, 183, 137, 96, 57, 61, 214, 26, 232, 6, 188, 200, 229, 54, 155, 122, 234, 150, 101, 113, 123, 177, 181, 12, 215, 176, 107, 83, 30, 178, 65, 41, 39, 170, 219, 206, 73, 50, 63, 153, 165, 191, 11, 237, 147, 75, 81, 4, 16, 156, 7, 172, 62, 100, 132, 208, 78, 109, 126, 209, 24, 66, 45, 160, 140, 9, 146, 226, 192, 162, 236, 190, 58, 102, 53, 55, 84, 89, 32, 112, 157, 68, 67, 38, 135, 94, 130, 43, 51, 88, 74, 125, 17, 193, 182, 25, 29, 139, 189, 87, 86, 18, 33, 20, 19, 110, 1, 15, 34, 36, 27, 13, 152, 2, 47, 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 { "33", "1 -0.87", "10 0.41", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 0.62", "17 -0.15", "18 0.41", "19 0.16", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.16", "25 0.4", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.62", "5 -0.9", "6 -0.14", "7 0.51", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 10 cation", "3 2 3 15 cation", "6 2 3 10 15 17 19 rings", "6 4 16 18 20 21 22 rings", "6 6 8 9 11 13 14 rings" } } }, count { heavy-atom 22, 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 12 } } }