PC-Compounds ::= { { id { id cid 71219383 }, 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 }, element { f, f, o, o, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32 }, aid2 { 30, 33, 10, 23, 11, 25, 12, 54, 14, 55, 17, 59, 32, 62, 16, 18, 53, 12, 13, 20, 14, 15, 21, 16, 34, 17, 35, 36, 18, 37, 19, 38, 39, 40, 41, 22, 42, 43, 44, 24, 45, 46, 47, 48, 49, 50, 51, 52, 23, 26, 27, 25, 28, 29, 30, 56, 31, 57, 32, 58, 33, 60, 31, 61, 33 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 10, above 3, top 13, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 14, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 16, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 18, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 22, bottom 13, below 42, parity counterclockwise, 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 }, conformers { { x { { -77642, 10, -4 }, { 44054, 10, -4 }, { -3223, 10, -3 }, { 38315, 10, -4 }, { -15378, 10, -4 }, { 30418, 10, -4 }, { -63957, 10, -4 }, { 62409, 10, -4 }, { 5102, 10, -4 }, { -32956, 10, -4 }, { 39688, 10, -4 }, { -18699, 10, -4 }, { -42344, 10, -4 }, { 2896, 10, -3 }, { 53924, 10, -4 }, { -8424, 10, -4 }, { -56372, 10, -4 }, { 147, 10, -2 }, { 57921, 10, -4 }, { -36797, 10, -4 }, { 36845, 10, -4 }, { -55725, 10, -4 }, { -43927, 10, -4 }, { 54193, 10, -4 }, { 44709, 10, -4 }, { -67119, 10, -4 }, { -43496, 10, -4 }, { 60025, 10, -4 }, { 41393, 10, -4 }, { -66689, 10, -4 }, { -54868, 10, -4 }, { 5663, 10, -3 }, { 47341, 10, -4 }, { -18379, 10, -4 }, { -42772, 10, -4 }, { -38481, 10, -4 }, { 3043, 10, -3 }, { 60956, 10, -4 }, { 55201, 10, -4 }, { -10769, 10, -4 }, { -8581, 10, -4 }, { -6155, 10, -3 }, { 14218, 10, -4 }, { 11734, 10, -4 }, { 52958, 10, -4 }, { 68736, 10, -4 }, { -47006, 10, -4 }, { -36045, 10, -4 }, { -30709, 10, -4 }, { 274, 10, -2 }, { 44533, 10, -4 }, { 36792, 10, -4 }, { 7546, 10, -4 }, { -15526, 10, -4 }, { 3781, 10, -3 }, { -76408, 10, -4 }, { -34316, 10, -4 }, { 67284, 10, -4 }, { -64314, 10, -4 }, { 34118, 10, -4 }, { -54511, 10, -4 }, { 6858, 10, -3 } }, y { { -28923, 10, -4 }, { -41813, 10, -4 }, { 625, 10, -4 }, { 2898, 10, -4 }, { 4979, 10, -4 }, { 35118, 10, -4 }, { 18057, 10, -4 }, { -34428, 10, -4 }, { 18289, 10, -4 }, { 12949, 10, -4 }, { 16965, 10, -4 }, { 156, 10, -2 }, { 11743, 10, -4 }, { 21114, 10, -4 }, { 20508, 10, -4 }, { 16114, 10, -4 }, { 7186, 10, -4 }, { 18413, 10, -4 }, { 12545, 10, -4 }, { 24299, 10, -4 }, { 24139, 10, -4 }, { -3674, 10, -4 }, { -6276, 10, -4 }, { -188, 10, -3 }, { -5788, 10, -4 }, { -11402, 10, -4 }, { -16608, 10, -4 }, { -11612, 10, -4 }, { -19287, 10, -4 }, { -21631, 10, -4 }, { -24251, 10, -4 }, { -25066, 10, -4 }, { -28904, 10, -4 }, { 24917, 10, -4 }, { 21265, 10, -4 }, { 4169, 10, -4 }, { 15842, 10, -4 }, { 17897, 10, -4 }, { 31237, 10, -4 }, { 24267, 10, -4 }, { 6705, 10, -4 }, { 349, 10, -3 }, { 8718, 10, -4 }, { 26209, 10, -4 }, { 16509, 10, -4 }, { 13513, 10, -4 }, { 2317, 10, -3 }, { 34101, 10, -4 }, { 24284, 10, -4 }, { 20934, 10, -4 }, { 21558, 10, -4 }, { 35037, 10, -4 }, { 10976, 10, -4 }, { -3319, 10, -4 }, { 36333, 10, -4 }, { -9506, 10, -4 }, { -18715, 10, -4 }, { -8618, 10, -4 }, { 24923, 10, -4 }, { -22374, 10, -4 }, { -3223, 10, -3 }, { -30007, 10, -4 } }, z { { -10965, 10, -4 }, { -805, 10, -4 }, { -1601, 10, -4 }, { -14456, 10, -4 }, { 19775, 10, -4 }, { 827, 10, -4 }, { 8869, 10, -4 }, { 18311, 10, -4 }, { 4578, 10, -4 }, { 5797, 10, -4 }, { -11699, 10, -4 }, { 10897, 10, -4 }, { 17951, 10, -4 }, { -1518, 10, -4 }, { -7101, 10, -4 }, { -37, 10, -3 }, { 14038, 10, -4 }, { -6378, 10, -4 }, { 5241, 10, -4 }, { -3812, 10, -4 }, { -24976, 10, -4 }, { 3696, 10, -4 }, { -3379, 10, -4 }, { 3515, 10, -4 }, { -6011, 10, -4 }, { 994, 10, -4 }, { -12792, 10, -4 }, { 11743, 10, -4 }, { -7495, 10, -4 }, { -8483, 10, -4 }, { -15352, 10, -4 }, { 103, 10, -2 }, { 659, 10, -4 }, { 16681, 10, -4 }, { 23379, 10, -4 }, { 24896, 10, -4 }, { 7985, 10, -4 }, { -15143, 10, -4 }, { -5289, 10, -4 }, { -727, 10, -3 }, { -6004, 10, -4 }, { 22972, 10, -4 }, { -11467, 10, -4 }, { -13502, 10, -4 }, { 14171, 10, -4 }, { 6762, 10, -4 }, { -7568, 10, -4 }, { 1004, 10, -4 }, { -12906, 10, -4 }, { -29499, 10, -4 }, { -32367, 10, -4 }, { -23948, 10, -4 }, { 11249, 10, -4 }, { 14703, 10, -4 }, { 7019, 10, -4 }, { 6318, 10, -4 }, { -1822, 10, -3 }, { 19272, 10, -4 }, { 15744, 10, -4 }, { -14958, 10, -4 }, { -22709, 10, -4 }, { 24392, 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 "043EB8B700000001" }, { 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 { 1005227, 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 { 76189, 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 { "10554248 39 17603591849851748861", "10571361 74 18340482361055042447", "10595046 47 18341900735291694825", "10622 236 18409162177866929666", "10939801 23 17916299622907092300", "11135609 149 17822837694625507316", "11331351 85 18261116232013611037", "11973863 73 18340778117957984011", "11991303 11 14851900183168931345", "1200032 147 12031492316921252838", "13533116 47 18408606984941228912", "1361 2 18408888434422689602", "1361 4 18336830891523487763", "13782708 43 17894633617063507925", "14347332 77 18412262839855821789", "14394314 77 18271813414814865609", "15001296 14 18339922735310927510", "15119646 104 18410013247106193793", "15183329 4 18200601401200269901", "15250474 111 18342176716893899391", "15326921 28 17485949445300467593", "15361156 5 17823433599589249668", "15467298 65 18341891943657456535", "15475509 35 18272926150751934360", "1577012 14 18412552015545136533", "15799311 1 18340219582038510545", "17134984 74 18338801250925532910", "17857418 61 18413110580078518237", "19315092 285 18272649031172937304", "19841028 212 18336825385940091995", "19958102 18 17894630391975760955", "20028762 73 18340768135810980894", "20567600 247 18413108381055120057", "20775438 99 18259988201939600778", "21585483 132 18260817194403677507", "21792938 131 18128807716325114475", "21987440 362 17177432967599219341", "22061861 79 17385445435707372849", "23522609 53 18123221045561445737", "23569943 247 18041842801307001403", "25222932 49 18131069381192823860", "3004659 81 17987811815817215372", "34797466 226 15358275881963088581", "3504750 166 18268711597933776033", "3986486 107 8790315716930241242", "4015057 19 18041286542359089393", "4073 2 18194409015615340688", "4173938 188 18130221688092954792", "439807 62 18411697721064884687", "4756088 132 17035274888572226090", "50009960 94 17823962469393662146", "5085150 59 17704071785930634135", "5104073 3 17560804372458805769", "513202 73 18041277682506033821", "531348 171 18335983074355259829", "5326457 24 18413672409034704882", "6057620 51 18126856112506947152", "9555976 147 17773601524561847624", "96874 4 18411693279425602978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62438, 10, -2 }, { 224, 10, -1 }, { 425, 10, -2 }, { 166, 10, -2 }, { 1345, 10, -2 }, { 251, 10, -2 }, { -1, 10, -1 }, { 1429, 10, -2 }, { 5, 10, -1 }, { -439, 10, -2 }, { -38, 10, -2 }, { -9, 10, -2 }, { -7, 10, -2 }, { -542, 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 { 1349616, 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 { 3433, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 75, 15, 20, 24, 95, 73, 44, 35, 36, 81, 18, 111, 92, 63, 11, 33, 82, 85, 22, 79, 46, 105, 41, 59, 2, 87, 86, 103, 47, 12, 112, 16, 66, 94, 62, 97, 3, 69, 54, 60, 37, 107, 101, 4, 56, 43, 52, 100, 45, 84, 71, 13, 5, 68, 50, 26, 89, 49, 70, 108, 74, 34, 7, 72, 8, 83, 64, 27, 109, 77, 10, 6, 9, 30, 39, 110, 65, 104, 106, 31, 96, 17, 99, 53, 88, 40, 61, 55, 76, 78, 58, 98, 19, 80, 67, 28, 32, 57, 38, 91, 102, 90, 23, 42, 93, 21, 29, 14, 48, 51, 25 } } } } }, 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 { "39", "1 -0.19", "10 0.28", "11 0.28", "12 0.28", "14 0.28", "16 0.27", "17 0.42", "18 0.27", "19 0.14", "2 -0.19", "22 -0.14", "23 0.08", "24 -0.14", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 -0.15", "32 0.08", "33 0.19", "4 -0.36", "5 -0.68", "53 0.36", "54 0.4", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.68", "60 0.15", "61 0.15", "62 0.45", "7 -0.68", "8 -0.53", "9 -0.9" } }, { 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 { 76, 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 { "15", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "6 22 23 26 27 30 31 rings", "6 24 25 28 29 32 33 rings", "6 3 10 13 17 22 23 rings", "6 4 11 15 19 24 25 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }