PC-Compounds ::= { { id { id cid 56846669 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 10, 16, 4, 16, 38, 18, 39, 8, 9, 13, 14, 7, 11, 15, 17, 10, 12, 10, 25, 26, 12, 27, 28, 16, 18, 29, 30, 31, 32, 33, 34, 19, 20, 35, 36, 37, 21, 22, 40, 23, 41, 42, 43, 44, 24, 45, 24, 46, 47 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 15, below 17, parity any, 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 }, conformers { { x { { 1188, 10, -3 }, { 8516, 10, -4 }, { -12468, 10, -4 }, { -25045, 10, -4 }, { 36481, 10, -4 }, { -6691, 10, -4 }, { 8616, 10, -4 }, { 29754, 10, -4 }, { 32057, 10, -4 }, { 14825, 10, -4 }, { -13004, 10, -4 }, { 17006, 10, -4 }, { 32805, 10, -4 }, { 51766, 10, -4 }, { -12727, 10, -4 }, { -4349, 10, -4 }, { -9044, 10, -4 }, { -25463, 10, -4 }, { -11469, 10, -4 }, { -19445, 10, -4 }, { -38516, 10, -4 }, { -16929, 10, -4 }, { -24906, 10, -4 }, { -23648, 10, -4 }, { 34249, 10, -4 }, { 31774, 10, -4 }, { 35884, 10, -4 }, { 35981, 10, -4 }, { 37654, 10, -4 }, { 2203, 10, -3 }, { 36076, 10, -4 }, { 56882, 10, -4 }, { 55245, 10, -4 }, { 5498, 10, -3 }, { -4497, 10, -4 }, { -19699, 10, -4 }, { -4725, 10, -4 }, { -9834, 10, -4 }, { -33022, 10, -4 }, { -627, 10, -3 }, { -20688, 10, -4 }, { -43678, 10, -4 }, { -37413, 10, -4 }, { -44915, 10, -4 }, { -15947, 10, -4 }, { -3014, 10, -3 }, { -27899, 10, -4 } }, y { { -20398, 10, -4 }, { 23511, 10, -4 }, { 3463, 10, -3 }, { 3087, 10, -3 }, { -1305, 10, -4 }, { 768, 10, -4 }, { 1363, 10, -4 }, { 12477, 10, -4 }, { -9708, 10, -4 }, { 12007, 10, -4 }, { 13282, 10, -4 }, { -10411, 10, -4 }, { -8309, 10, -4 }, { 465, 10, -4 }, { -1149, 10, -3 }, { 24192, 10, -4 }, { 1192, 10, -4 }, { 18375, 10, -4 }, { -12827, 10, -4 }, { -21243, 10, -4 }, { 12484, 10, -4 }, { -23919, 10, -4 }, { -32335, 10, -4 }, { -33672, 10, -4 }, { 18306, 10, -4 }, { 18072, 10, -4 }, { -19942, 10, -4 }, { -5589, 10, -4 }, { -18112, 10, -4 }, { -9912, 10, -4 }, { -2366, 10, -4 }, { -9208, 10, -4 }, { 6612, 10, -4 }, { 5353, 10, -4 }, { 10145, 10, -4 }, { 1479, 10, -4 }, { -7412, 10, -4 }, { 4305, 10, -3 }, { 37056, 10, -4 }, { -5359, 10, -4 }, { -20654, 10, -4 }, { 19077, 10, -4 }, { 2731, 10, -4 }, { 11167, 10, -4 }, { -24962, 10, -4 }, { -39933, 10, -4 }, { -42309, 10, -4 } }, z { { -15035, 10, -4 }, { 429, 10, -3 }, { 7178, 10, -4 }, { 4848, 10, -4 }, { 3416, 10, -4 }, { -7944, 10, -4 }, { -5674, 10, -4 }, { 2414, 10, -4 }, { -8575, 10, -4 }, { -36, 10, -4 }, { -2482, 10, -4 }, { -9976, 10, -4 }, { 16657, 10, -4 }, { 3031, 10, -4 }, { -8, 10, -2 }, { 3259, 10, -4 }, { -23267, 10, -4 }, { -1048, 10, -4 }, { 13028, 10, -4 }, { -8167, 10, -4 }, { -5019, 10, -4 }, { 19489, 10, -4 }, { -1707, 10, -4 }, { 12121, 10, -4 }, { -5744, 10, -4 }, { 11653, 10, -4 }, { -7595, 10, -4 }, { -17957, 10, -4 }, { 17377, 10, -4 }, { 17705, 10, -4 }, { 25266, 10, -4 }, { 3619, 10, -4 }, { 11409, 10, -4 }, { -6235, 10, -4 }, { -27722, 10, -4 }, { -25841, 10, -4 }, { -28492, 10, -4 }, { 12118, 10, -4 }, { 5242, 10, -4 }, { 1897, 10, -3 }, { -18923, 10, -4 }, { -12073, 10, -4 }, { -9814, 10, -4 }, { 3767, 10, -4 }, { 30254, 10, -4 }, { -7438, 10, -4 }, { 1715, 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 "0363694D00000002" }, { 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 { 873305, 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 { 47514, 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 { "10764073 3 11154799751927963230", "10906281 52 18271537428552982373", "1100329 8 18409727387543289745", "12035758 1 18339938077508583027", "12293681 4 18412538847502259927", "12553582 1 17979927325566727950", "12633257 1 18339940301826973003", "12788726 201 18409160026331161195", "12824470 246 17676756690953817954", "13134695 92 17760368086410163743", "13140716 1 18269557293883992768", "13965767 371 17410805826353029075", "14178342 30 18336255770107243554", "14223421 5 18268711786991094368", "14787075 74 18340477898926380645", "14844126 61 18339066173177887050", "16945 1 18271810073050344405", "19591789 44 17834396722169908798", "20567600 347 17901959539007801481", "20691752 17 17977114465448276540", "22182313 1 17988660575133681694", "23184049 29 18263648527038642778", "2334 1 18053943128106883836", "23419403 2 17613686608035122279", "23493267 7 18338241462384415954", "23557571 272 18411420639665722282", "23558518 356 18268436728532000325", "23559900 14 17243276491098481654", "2748010 2 18127685148215238540", "3380486 145 18270697462030914803", "3383291 50 17977387135811297394", "35225 105 18113898208816048443", "352729 6 18341898488923163252", "43471831 8 17832987148600781633", "57527295 17 17829856044475546487", "58807428 26 17907860604475460929", "6443956 14 17902796597916267075", "7364860 26 16970552110636707629", "81228 2 18335151890117750295", "9709674 26 18272090457484799780", "9981440 41 17986653918994464826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4731, 10, -1 }, { 623, 10, -2 }, { 393, 10, -2 }, { 154, 10, -2 }, { 649, 10, -2 }, { 59, 10, -2 }, { -16, 10, -2 }, { -123, 10, -2 }, { 92, 10, -2 }, { -443, 10, -2 }, { 127, 10, -2 }, { -2, 10, -1 }, { -79, 10, -2 }, { 58, 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 { 1044176, 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 { 2547, 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 { 2, 1, 3, 4 } } } } }, 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 { "27", "1 -0.57", "10 0.03", "11 -0.12", "12 0.49", "15 -0.14", "16 0.49", "18 -0.04", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.45", "38 0.4", "39 0.4", "4 -0.5", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "6 0.42", "7 -0.12", "8 0.14", "9 0.06" } }, { 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 { 22, 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 3 donor", "1 4 donor", "3 2 3 16 cation", "3 5 13 14 hydrophobe", "5 3 4 11 16 18 rings", "6 15 19 20 22 23 24 rings", "6 2 6 7 10 11 16 rings", "6 5 7 8 9 10 12 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }