PC-Compounds ::= { { id { id cid 70961103 }, 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 }, element { br, o, 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, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 11, 5, 7, 4, 5, 15, 16, 10, 17, 18, 19, 20, 8, 9, 11, 9, 12, 14, 21, 22, 23, 24, 25, 26, 13, 13, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -45669, 10, -4 }, { 13508, 10, -4 }, { 35703, 10, -4 }, { 45047, 10, -4 }, { 21716, 10, -4 }, { -19618, 10, -4 }, { 119, 10, -4 }, { -25739, 10, -4 }, { -5996, 10, -4 }, { 58885, 10, -4 }, { -27125, 10, -4 }, { -7388, 10, -4 }, { -2101, 10, -3 }, { -22432, 10, -4 }, { 39728, 10, -4 }, { 35098, 10, -4 }, { 40896, 10, -4 }, { 45905, 10, -4 }, { 22101, 10, -4 }, { 17923, 10, -4 }, { -21831, 10, -4 }, { -36551, 10, -4 }, { -434, 10, -4 }, { 63466, 10, -4 }, { 65416, 10, -4 }, { 58402, 10, -4 }, { -2674, 10, -4 }, { -26696, 10, -4 }, { -26285, 10, -4 }, { -26954, 10, -4 }, { -11627, 10, -4 } }, y { { 3887, 10, -4 }, { 104, 10, -2 }, { 3347, 10, -4 }, { -8555, 10, -4 }, { -1097, 10, -4 }, { -5118, 10, -4 }, { 8814, 10, -4 }, { -18498, 10, -4 }, { -3508, 10, -4 }, { -4097, 10, -4 }, { 5594, 10, -4 }, { 19523, 10, -4 }, { 17915, 10, -4 }, { -28608, 10, -4 }, { 10117, 10, -4 }, { 9263, 10, -4 }, { -15356, 10, -4 }, { -14205, 10, -4 }, { -6527, 10, -4 }, { -7765, 10, -4 }, { -22301, 10, -4 }, { -18144, 10, -4 }, { -11921, 10, -4 }, { 2487, 10, -4 }, { -12777, 10, -4 }, { 1289, 10, -4 }, { 29142, 10, -4 }, { 26376, 10, -4 }, { -25312, 10, -4 }, { -38299, 10, -4 }, { -30093, 10, -4 } }, z { { -5495, 10, -4 }, { 5636, 10, -4 }, { 75, 10, -4 }, { -1899, 10, -4 }, { 4111, 10, -4 }, { 2938, 10, -4 }, { 3151, 10, -4 }, { 5563, 10, -4 }, { 5466, 10, -4 }, { -6347, 10, -4 }, { -1908, 10, -4 }, { -1697, 10, -4 }, { -4226, 10, -4 }, { -5369, 10, -4 }, { 7714, 10, -4 }, { -9148, 10, -4 }, { -9429, 10, -4 }, { 7455, 10, -4 }, { 13625, 10, -4 }, { -3744, 10, -4 }, { 15103, 10, -4 }, { 7113, 10, -4 }, { 9512, 10, -4 }, { 1102, 10, -4 }, { -7685, 10, -4 }, { -15865, 10, -4 }, { -3521, 10, -4 }, { -8001, 10, -4 }, { -15077, 10, -4 }, { -3032, 10, -4 }, { -636, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043AC7CF00000003" }, { 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 { 317631, 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 { 25373, 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 { "10616163 171 18410577284161731254", "11127187 94 18335134310769063703", "11458722 379 18408038511422650571", "12555020 224 18412535501438114327", "12757275 245 18410295826232624726", "13544592 145 18271799142432234185", "14115302 16 18333454252490791333", "14911166 2 18335693936713424309", "15048467 5 13912319054567121653", "15669948 3 18261382330547342074", "16945 1 18262778740891253785", "17804303 29 18413389860368969873", "17870717 6 18341062830495847894", "18186145 218 15502656061389757868", "19141452 34 18201161052540069667", "200 152 17346875633093906808", "20279233 1 18131637768305426358", "20374829 77 18410289224867786938", "20432913 95 16128660721952340902", "20645476 183 17167861954853566507", "20645477 70 17418092088500420660", "20871999 31 18187361068961542247", "21267235 1 18335708282088848259", "22485316 2 18411417319851025498", "23402539 116 18343293743983955237", "23403322 49 18341896281710763054", "23557571 272 18272375218243899756", "23559900 14 18340481261965018016", "2748010 2 18046895254863200849", "4175511 318 17967807224204488639", "559249 180 17972028155266073530", "58051976 100 18334294279622247390", "8809292 202 18409729586007129330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28819, 10, -2 }, { 98, 10, -1 }, { 22, 10, -1 }, { 8, 10, -1 }, { 1497, 10, -2 }, { 111, 10, -2 }, { 3, 10, -2 }, { 195, 10, -2 }, { 266, 10, -2 }, { -228, 10, -2 }, { 26, 10, -2 }, { -6, 10, -2 }, { 7, 10, -2 }, { 37, 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 { 561209, 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 { 1789, 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, 48, 44, 95, 18, 30, 72, 63, 16, 38, 35, 81, 53, 60, 74, 92, 76, 47, 34, 9, 28, 25, 4, 65, 8, 67, 20, 69, 11, 43, 12, 32, 55, 31, 2, 70, 49, 78, 39, 42, 24, 91, 68, 73, 64, 86, 71, 33, 54, 23, 27, 1, 19, 22, 79, 80, 58, 15, 85, 21, 46, 36, 61, 90, 10, 66, 13, 6, 93, 62, 14, 82, 51, 88, 37, 50, 57, 89, 96, 59, 7, 56, 77, 29, 41, 40, 17, 5, 94, 75, 45, 26, 52, 84, 87, 83 } } } } }, 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 { "13", "1 -0.11", "11 0.11", "12 -0.15", "13 -0.15", "2 -0.36", "23 0.15", "27 0.15", "28 0.15", "5 0.28", "6 -0.14", "7 0.08", "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 { 5, 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 { "5", "1 1 hydrophobe", "1 10 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "6 6 7 9 11 12 13 rings" } } }, count { heavy-atom 14, 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 } } }