PC-Compounds ::= { { id { id cid 70536815 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 16, 22, 25, 23, 26, 24, 27, 9, 10, 13, 11, 12, 15, 16, 41, 42, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 14, 16, 36, 37, 38, 39, 17, 18, 40, 19, 43, 20, 21, 23, 44, 22, 45, 24, 24, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { 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, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 16, below 36, parity any, type tetrahedral }, planar { left 17, ltop 15, lbottom 40, right 18, rtop 43, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { -10984, 10, -4 }, { -7419, 10, -3 }, { 4073, 10, -3 }, { 60254, 10, -4 }, { 63061, 10, -4 }, { -47336, 10, -4 }, { -22177, 10, -4 }, { -79016, 10, -4 }, { -35365, 10, -4 }, { -46842, 10, -4 }, { -22589, 10, -4 }, { -3445, 10, -3 }, { -59448, 10, -4 }, { -60081, 10, -4 }, { -11041, 10, -4 }, { -71478, 10, -4 }, { 1635, 10, -4 }, { 1224, 10, -3 }, { 2555, 10, -3 }, { 36775, 10, -4 }, { 26926, 10, -4 }, { 39523, 10, -4 }, { 49373, 10, -4 }, { 50747, 10, -4 }, { 43015, 10, -4 }, { 57976, 10, -4 }, { 67188, 10, -4 }, { -34963, 10, -4 }, { -35182, 10, -4 }, { -55445, 10, -4 }, { -46752, 10, -4 }, { -2211, 10, -3 }, { -13871, 10, -4 }, { -33997, 10, -4 }, { -34979, 10, -4 }, { -59525, 10, -4 }, { -53355, 10, -4 }, { -70199, 10, -4 }, { -5777, 10, -3 }, { 1673, 10, -4 }, { -87306, 10, -4 }, { -76687, 10, -4 }, { 11349, 10, -4 }, { 35143, 10, -4 }, { 18392, 10, -4 }, { 43823, 10, -4 }, { 52356, 10, -4 }, { 34647, 10, -4 }, { 67701, 10, -4 }, { 51652, 10, -4 }, { 54108, 10, -4 }, { 77178, 10, -4 }, { 60368, 10, -4 }, { 67658, 10, -4 } }, y { { 26008, 10, -4 }, { 1569, 10, -4 }, { -26762, 10, -4 }, { 15879, 10, -4 }, { -11367, 10, -4 }, { -3986, 10, -4 }, { 8839, 10, -4 }, { 126, 10, -4 }, { -12033, 10, -4 }, { 86, 10, -2 }, { -4459, 10, -4 }, { 16659, 10, -4 }, { -11486, 10, -4 }, { -24344, 10, -4 }, { 14814, 10, -4 }, { -2702, 10, -4 }, { 7235, 10, -4 }, { 12589, 10, -4 }, { 6318, 10, -4 }, { 14102, 10, -4 }, { -7408, 10, -4 }, { -13348, 10, -4 }, { 8163, 10, -4 }, { -5563, 10, -4 }, { -31099, 10, -4 }, { 2982, 10, -3 }, { -16162, 10, -4 }, { -14852, 10, -4 }, { -21247, 10, -4 }, { 15033, 10, -4 }, { 664, 10, -3 }, { -2892, 10, -4 }, { -1042, 10, -3 }, { 25797, 10, -4 }, { 19738, 10, -4 }, { -14211, 10, -4 }, { -3207, 10, -3 }, { -28561, 10, -4 }, { -22616, 10, -4 }, { -2317, 10, -4 }, { 5937, 10, -4 }, { -337, 10, -3 }, { 22329, 10, -4 }, { 24726, 10, -4 }, { -13822, 10, -4 }, { -42003, 10, -4 }, { -26905, 10, -4 }, { -28219, 10, -4 }, { 34399, 10, -4 }, { 3168, 10, -3 }, { 3461, 10, -3 }, { -20485, 10, -4 }, { -23937, 10, -4 }, { -7956, 10, -4 } }, z { { -12793, 10, -4 }, { 14455, 10, -4 }, { -4001, 10, -4 }, { 5698, 10, -4 }, { 1613, 10, -4 }, { 3492, 10, -4 }, { -1783, 10, -4 }, { -7944, 10, -4 }, { 715, 10, -4 }, { -4068, 10, -4 }, { 4433, 10, -4 }, { -24, 10, -3 }, { 193, 10, -4 }, { 8343, 10, -4 }, { -7641, 10, -4 }, { 3256, 10, -4 }, { -7617, 10, -4 }, { -1438, 10, -4 }, { -648, 10, -4 }, { 2178, 10, -4 }, { -2716, 10, -4 }, { -196, 10, -3 }, { 2935, 10, -4 }, { 867, 10, -4 }, { -17396, 10, -4 }, { 7677, 10, -4 }, { 14391, 10, -4 }, { -9892, 10, -4 }, { 6617, 10, -4 }, { -1945, 10, -4 }, { -14875, 10, -4 }, { 15281, 10, -4 }, { 1633, 10, -4 }, { -6256, 10, -4 }, { 10279, 10, -4 }, { -10448, 10, -4 }, { 4485, 10, -4 }, { 7997, 10, -4 }, { 18921, 10, -4 }, { -12709, 10, -4 }, { -7275, 10, -4 }, { -17182, 10, -4 }, { 3331, 10, -4 }, { 3682, 10, -4 }, { -4741, 10, -4 }, { -17374, 10, -4 }, { -21266, 10, -4 }, { -23837, 10, -4 }, { 9772, 10, -4 }, { 16425, 10, -4 }, { -1382, 10, -4 }, { 13362, 10, -4 }, { 17976, 10, -4 }, { 2162, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04344E6F00000007" }, { 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 { 102844, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45682, 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 { "10835480 77 18410565180669844605", "11315181 36 17988645238343407449", "11991303 11 13407085833536748897", "12516196 113 18408604794618853061", "12596602 18 18059862770104073233", "12623949 98 18200604592319085374", "12730499 353 18343302591948725132", "13402501 40 18408324380071861611", "13533116 47 18060139825306293219", "13685833 64 18334014990799610601", "13782708 43 18187642445607666274", "14216079 64 18335139770089468479", "14251764 18 18131633400497967313", "14461889 52 18337667624472700024", "15183329 4 12973603309439102317", "15352257 5 18408605855338462747", "15419008 91 17968359230951395253", "16990366 60 18052258389649498742", "1768 124 18343022228878499343", "17844677 252 18341055138078025736", "1813 80 17313107444766456156", "18222031 100 16588023503130522972", "21130935 74 18343589542824544259", "21197605 99 18339926025709848942", "21267235 1 18113623382870828089", "21623969 137 18342738507607135694", "23198884 109 12684807810724108781", "23424784 1240 18340772524956042006", "23522609 53 17971223385532336548", "23559900 14 18336539434858197349", "239999 70 18408039594640268674", "3004659 81 17385725811204052588", "3178227 256 18201432576857998106", "3383291 50 17676776495681426219", "3663271 9 18059862761825426889", "4073 2 18261115226605355851", "4325135 7 17968098655453883908", "439807 62 17895191065417329810", "5104073 3 18340481175786156096", "59755656 215 17968094193003948915", "6138700 20 18113617876939156091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51136, 10, -2 }, { 2238, 10, -2 }, { 288, 10, -2 }, { 107, 10, -2 }, { 1914, 10, -2 }, { 56, 10, -2 }, { -6, 10, -2 }, { 605, 10, -2 }, { 589, 10, -2 }, { -404, 10, -2 }, { -47, 10, -2 }, { -34, 10, -2 }, { 32, 10, -2 }, { 191, 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 { 1057738, 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 { 2936, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 112, 111, 62, 118, 96, 71, 11, 127, 64, 133, 105, 52, 125, 130, 114, 19, 85, 21, 16, 120, 113, 27, 132, 100, 93, 48, 46, 44, 8, 108, 34, 66, 90, 124, 56, 51, 110, 65, 14, 73, 82, 109, 91, 131, 107, 72, 76, 33, 87, 86, 81, 101, 38, 57, 88, 104, 35, 119, 63, 17, 41, 122, 47, 70, 103, 116, 9, 60, 102, 43, 59, 89, 36, 129, 77, 126, 55, 121, 49, 50, 117, 74, 106, 92, 80, 1, 123, 115, 67, 15, 95, 98, 99, 61, 84, 20, 24, 25, 58, 128, 31, 32, 12, 79, 94, 75, 23, 68, 54, 22, 53, 2, 30, 37, 5, 78, 97, 39, 45, 6, 26, 83, 18, 69, 29, 42, 40, 28, 3, 10, 4, 13 } } } } }, 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 { "32", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.33", "15 0.62", "16 0.57", "17 -0.14", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "40 0.15", "41 0.37", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 -0.81", "7 -0.66", "8 -0.8", "9 0.27" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "6 19 20 21 22 23 24 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }