PC-Compounds ::= { { id { id cid 60156249 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 7, 8, 11, 9, 10, 12, 13, 15, 18, 13, 16, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 17, 17, 20, 19, 21, 22, 23, 44, 24, 45, 25, 46, 26, 47, 24, 28, 48, 27, 49, 27, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 18766, 10, -4 }, { -20155, 10, -4 }, { -42341, 10, -4 }, { 4278, 10, -4 }, { 12376, 10, -4 }, { 72899, 10, -4 }, { -18546, 10, -4 }, { -33923, 10, -4 }, { -28575, 10, -4 }, { -43956, 10, -4 }, { -10604, 10, -4 }, { -51901, 10, -4 }, { 2841, 10, -4 }, { -66205, 10, -4 }, { 16366, 10, -4 }, { 24793, 10, -4 }, { 27181, 10, -4 }, { -6174, 10, -4 }, { 39656, 10, -4 }, { 35077, 10, -4 }, { -11332, 10, -4 }, { -11163, 10, -4 }, { 49812, 10, -4 }, { 47532, 10, -4 }, { -2148, 10, -3 }, { -21308, 10, -4 }, { -26467, 10, -4 }, { 62552, 10, -4 }, { -8479, 10, -4 }, { -19871, 10, -4 }, { -36162, 10, -4 }, { -35221, 10, -4 }, { -26307, 10, -4 }, { -27313, 10, -4 }, { -5389, 10, -3 }, { -42716, 10, -4 }, { -9974, 10, -4 }, { -13339, 10, -4 }, { -50601, 10, -4 }, { -50265, 10, -4 }, { -69105, 10, -4 }, { -67859, 10, -4 }, { -73067, 10, -4 }, { 41502, 10, -4 }, { 3342, 10, -3 }, { -7642, 10, -4 }, { -7028, 10, -4 }, { 55344, 10, -4 }, { -25518, 10, -4 }, { -25137, 10, -4 }, { -34362, 10, -4 } }, y { { 19853, 10, -4 }, { -7148, 10, -4 }, { -20563, 10, -4 }, { 8475, 10, -4 }, { -10671, 10, -4 }, { -4947, 10, -4 }, { -20381, 10, -4 }, { -5347, 10, -4 }, { -22348, 10, -4 }, { -7327, 10, -4 }, { -5295, 10, -4 }, { -22432, 10, -4 }, { -2341, 10, -4 }, { -21312, 10, -4 }, { 10596, 10, -4 }, { -9114, 10, -4 }, { 969, 10, -4 }, { 1814, 10, -3 }, { 211, 10, -3 }, { -18111, 10, -4 }, { 20324, 10, -4 }, { 25333, 10, -4 }, { -692, 10, -3 }, { -17021, 10, -4 }, { 29702, 10, -4 }, { 34711, 10, -4 }, { 36895, 10, -4 }, { -5832, 10, -4 }, { -2149, 10, -3 }, { -2836, 10, -3 }, { -12353, 10, -4 }, { 4791, 10, -4 }, { -15331, 10, -4 }, { -3249, 10, -3 }, { -6185, 10, -4 }, { 654, 10, -4 }, { -14166, 10, -4 }, { 2997, 10, -4 }, { -32471, 10, -4 }, { -15252, 10, -4 }, { -10973, 10, -4 }, { -27375, 10, -4 }, { -24972, 10, -4 }, { 9998, 10, -4 }, { -26078, 10, -4 }, { 14715, 10, -4 }, { 24063, 10, -4 }, { -2415, 10, -3 }, { 3138, 10, -3 }, { 4037, 10, -3 }, { 44202, 10, -4 } }, z { { 1129, 10, -3 }, { -7537, 10, -4 }, { 5255, 10, -4 }, { -3393, 10, -4 }, { -14965, 10, -4 }, { 1531, 10, -3 }, { -1389, 10, -4 }, { -12301, 10, -4 }, { 1003, 10, -3 }, { -885, 10, -4 }, { -18445, 10, -4 }, { 16152, 10, -4 }, { -12115, 10, -4 }, { 11158, 10, -4 }, { 3571, 10, -4 }, { -8729, 10, -4 }, { 608, 10, -4 }, { -142, 10, -3 }, { 6861, 10, -4 }, { -11764, 10, -4 }, { 11355, 10, -4 }, { -12278, 10, -4 }, { 375, 10, -3 }, { -5565, 10, -4 }, { 13271, 10, -4 }, { -10364, 10, -4 }, { 241, 10, -3 }, { 10128, 10, -4 }, { 2807, 10, -4 }, { -8824, 10, -4 }, { -20461, 10, -4 }, { -16273, 10, -4 }, { 18174, 10, -4 }, { 14011, 10, -4 }, { -5342, 10, -4 }, { 6561, 10, -4 }, { -24877, 10, -4 }, { -25017, 10, -4 }, { 20377, 10, -4 }, { 24287, 10, -4 }, { 9048, 10, -4 }, { 2186, 10, -4 }, { 18878, 10, -4 }, { 1412, 10, -3 }, { -18979, 10, -4 }, { 19904, 10, -4 }, { -22247, 10, -4 }, { -8097, 10, -4 }, { 23212, 10, -4 }, { -18806, 10, -4 }, { 3902, 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 "0395E95900000001" }, { 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 { 896876, 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 { 40628, 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 { "10290309 65 17988081080993220662", "10674148 151 14851595605673923519", "10688039 33 18408891762932250589", "11135609 12 18409729573280762440", "11646440 116 18336277829001650155", "12422481 6 17915486951023594875", "12633257 1 16630251406430007803", "12788726 201 18336280010385495868", "13004483 165 18337396044900068315", "13140716 1 17984126335114896494", "13540713 4 17986681363845958286", "14790565 3 17405142314673164057", "15420108 30 17128174163077675572", "15885798 251 18337399335014081803", "17980427 23 14548740638361947515", "20642791 268 16415205614838713593", "21033648 29 17345448446153841730", "21236236 1 18270954649062148212", "21756936 100 13758350090190362078", "22182313 1 17703233906298312356", "23845131 108 17691417313243815385", "3380486 145 18060411439676253349", "350125 39 18273207621571203984", "4073 2 18268988696987249114", "4409770 3 18337377271993773693", "469060 322 17967824799158130333", "5104073 3 18199175197686889786", "56638632 10 16198151080798674736", "57527295 17 17978471362256161263", "6009941 240 17968086513596811447", "6086070 43 18189599705803245735", "9981440 41 17557684894508502270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54545, 10, -2 }, { 1286, 10, -2 }, { 381, 10, -2 }, { 159, 10, -2 }, { 1046, 10, -2 }, { 33, 10, -1 }, { -9, 10, -2 }, { -1074, 10, -2 }, { 686, 10, -2 }, { -578, 10, -2 }, { 56, 10, -2 }, { -18, 10, -2 }, { -11, 10, -2 }, { 171, 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 { 1181665, 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 { 2961, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 2, 19, 17, 21, 7, 13, 15, 3, 5, 16, 10, 6, 9, 12, 8, 4, 18, 14, 20 } } } } }, 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 { "35", "1 -0.57", "10 0.27", "11 0.33", "12 0.27", "13 0.45", "15 0.54", "16 0.18", "17 0.09", "18 0.12", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.07", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.48", "3 -0.81", "4 -0.24", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.56", "7 0.27", "8 0.27", "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 { 52, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 6 acceptor", "6 16 17 19 20 23 24 rings", "6 18 21 22 25 26 27 rings", "6 2 3 7 8 9 10 rings", "6 4 5 13 15 16 17 rings" } } }, count { heavy-atom 28, 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 5 } } }