PC-Compounds ::= { { id { id cid 60167922 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 13, 14, 43, 11, 13, 11, 19, 28, 30, 6, 8, 9, 31, 7, 10, 11, 12, 32, 33, 34, 35, 36, 37, 15, 38, 17, 39, 18, 16, 40, 41, 17, 42, 20, 21, 44, 19, 25, 45, 23, 46, 24, 47, 23, 24, 26, 48, 49, 50, 51, 52, 27, 28, 29, 53, 54, 30, 55, 56 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 14065, 10, -4 }, { 20711, 10, -4 }, { 40597, 10, -4 }, { -64373, 10, -4 }, { 13854, 10, -4 }, { 20076, 10, -4 }, { 27662, 10, -4 }, { 19298, 10, -4 }, { -1507, 10, -4 }, { 18163, 10, -4 }, { 29773, 10, -4 }, { 33333, 10, -4 }, { 22993, 10, -4 }, { 5087, 10, -4 }, { 23835, 10, -4 }, { -7133, 10, -4 }, { 31421, 10, -4 }, { 33707, 10, -4 }, { 42268, 10, -4 }, { -10363, 10, -4 }, { -15332, 10, -4 }, { -29991, 10, -4 }, { -21792, 10, -4 }, { -26761, 10, -4 }, { 36178, 10, -4 }, { -4185, 10, -3 }, { -42417, 10, -4 }, { -52996, 10, -4 }, { -5395, 10, -3 }, { -64554, 10, -4 }, { 16104, 10, -4 }, { 16651, 10, -4 }, { 15236, 10, -4 }, { 3022, 10, -3 }, { -5048, 10, -4 }, { -553, 10, -3 }, { -5789, 10, -4 }, { 123, 10, -2 }, { 39271, 10, -4 }, { 10293, 10, -4 }, { 2031, 10, -4 }, { 22346, 10, -4 }, { 1258, 10, -3 }, { 35835, 10, -4 }, { 51005, 10, -4 }, { -4091, 10, -4 }, { -12943, 10, -4 }, { -24062, 10, -4 }, { -32715, 10, -4 }, { 45755, 10, -4 }, { 28334, 10, -4 }, { 36551, 10, -4 }, { -34022, 10, -4 }, { -53547, 10, -4 }, { -54598, 10, -4 }, { -73768, 10, -4 } }, y { { -31389, 10, -4 }, { -8927, 10, -4 }, { -1942, 10, -4 }, { -469, 10, -4 }, { 18729, 10, -4 }, { 22708, 10, -4 }, { 13725, 10, -4 }, { 26918, 10, -4 }, { 19579, 10, -4 }, { 35745, 10, -4 }, { 212, 10, -4 }, { 17777, 10, -4 }, { -21482, 10, -4 }, { -30274, 10, -4 }, { 39798, 10, -4 }, { -2254, 10, -3 }, { 30815, 10, -4 }, { -24996, 10, -4 }, { -1471, 10, -3 }, { -10909, 10, -4 }, { -26935, 10, -4 }, { -8068, 10, -4 }, { -3674, 10, -4 }, { -19699, 10, -4 }, { -38836, 10, -4 }, { -563, 10, -4 }, { 13212, 10, -4 }, { -6876, 10, -4 }, { 20155, 10, -4 }, { 12916, 10, -4 }, { 8293, 10, -4 }, { 37519, 10, -4 }, { 23158, 10, -4 }, { 26207, 10, -4 }, { 29867, 10, -4 }, { 13619, 10, -4 }, { 15711, 10, -4 }, { 42938, 10, -4 }, { 10904, 10, -4 }, { -25941, 10, -4 }, { -40342, 10, -4 }, { 49948, 10, -4 }, { -39124, 10, -4 }, { 33972, 10, -4 }, { -16369, 10, -4 }, { -7388, 10, -4 }, { -35976, 10, -4 }, { 5177, 10, -4 }, { -23344, 10, -4 }, { -39619, 10, -4 }, { -41929, 10, -4 }, { -45872, 10, -4 }, { 18955, 10, -4 }, { -17613, 10, -4 }, { 30902, 10, -4 }, { 17864, 10, -4 } }, z { { 3168, 10, -4 }, { 386, 10, -3 }, { -7823, 10, -4 }, { -8295, 10, -4 }, { -16118, 10, -4 }, { -3118, 10, -4 }, { 4387, 10, -4 }, { -27957, 10, -4 }, { -15758, 10, -4 }, { 146, 10, -3 }, { -106, 10, -4 }, { 16469, 10, -4 }, { -525, 10, -4 }, { 14461, 10, -4 }, { 13541, 10, -4 }, { 10825, 10, -4 }, { 21045, 10, -4 }, { -8481, 10, -4 }, { -1185, 10, -3 }, { 17816, 10, -4 }, { 431, 10, -4 }, { 4018, 10, -4 }, { 14413, 10, -4 }, { -2971, 10, -4 }, { -13301, 10, -4 }, { 49, 10, -3 }, { 2295, 10, -4 }, { -4793, 10, -4 }, { -1188, 10, -4 }, { -6396, 10, -4 }, { -18548, 10, -4 }, { -27206, 10, -4 }, { -37412, 10, -4 }, { -28482, 10, -4 }, { -1451, 10, -3 }, { -7497, 10, -4 }, { -2507, 10, -3 }, { -4189, 10, -4 }, { 2245, 10, -3 }, { 23093, 10, -4 }, { 17567, 10, -4 }, { 17108, 10, -4 }, { -3216, 10, -4 }, { 30453, 10, -4 }, { -18074, 10, -4 }, { 25963, 10, -4 }, { -5108, 10, -4 }, { 20292, 10, -4 }, { -11298, 10, -4 }, { -18565, 10, -4 }, { -20286, 10, -4 }, { -4917, 10, -4 }, { 6112, 10, -4 }, { -6284, 10, -4 }, { 68, 10, -4 }, { -9287, 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 "039616F200000007" }, { 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 { 1059682, 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 { 45814, 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 { "10256941 240 17194025078602096288", "10439779 11 18338224995015716442", "10675989 125 18341891922409356809", "10764073 3 18265591317805894072", "11370993 70 18124588940661502496", "11421498 54 12396300352777966870", "11582403 64 16627427985430242832", "12156800 1 15386044246002030598", "12166972 35 17917149399488092875", "12633257 1 17024011843210660205", "12788726 201 18049457950544181930", "12925494 130 18335981949300785801", "13402501 40 18260548896443671790", "13533116 47 18342176674635420189", "13965767 371 18043789065484040376", "14068700 675 17773596022893123538", "14114206 34 17483442738217661400", "14468879 13 18117841225296630883", "15210252 30 17749688293904305510", "15420108 30 18055612153284313346", "16988056 13 18413106139325011748", "17093844 170 18333733528982303404", "18681886 176 18200302200577992091", "20567600 299 18341898519283060290", "20715895 44 18339629131620496617", "20775438 99 18199164343793239039", "21304303 282 16982342659501008822", "21860390 5 18341337708049637014", "21987440 362 18046635774546545340", "23559900 14 18343581866989460113", "376196 1 18196362848083698258", "437815 12 18129107710493255174", "44317340 157 18343303682939042307", "474 4 18113337527080288027", "508180 173 18267311928004683171", "508706 21 17676764280741298429", "513532 50 18341039749236227674", "53794403 172 18041852834282149453", "550186 83 16660357073838183604", "6443956 14 18410579448661321964", "77296 10 18271520996714652375", "9981440 41 17838045262918701770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59746, 10, -2 }, { 1135, 10, -2 }, { 523, 10, -2 }, { 187, 10, -2 }, { 2037, 10, -2 }, { 21, 10, -2 }, { 23, 10, -2 }, { 243, 10, -2 }, { 267, 10, -2 }, { -606, 10, -2 }, { -27, 10, -2 }, { -163, 10, -2 }, { 109, 10, -2 }, { 222, 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 { 1307961, 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 { 3207, 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 { 7, 115, 34, 84, 124, 67, 51, 63, 31, 76, 40, 105, 121, 47, 62, 93, 61, 41, 8, 65, 71, 25, 103, 21, 12, 82, 48, 99, 69, 73, 64, 108, 125, 50, 14, 57, 55, 22, 92, 66, 52, 17, 59, 83, 42, 9, 60, 117, 58, 96, 85, 20, 5, 114, 32, 104, 74, 19, 29, 77, 80, 44, 11, 3, 53, 109, 30, 56, 49, 98, 75, 88, 110, 89, 81, 10, 6, 87, 111, 70, 39, 101, 100, 16, 23, 95, 15, 120, 45, 1, 4, 123, 18, 33, 43, 72, 94, 118, 79, 116, 68, 36, 112, 90, 86, 35, 13, 37, 78, 26, 119, 2, 97, 54, 27, 113, 106, 91, 46, 102, 38, 107, 122, 28, 24 } } } } }, 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 -0.87", "10 -0.15", "11 0.62", "12 -0.15", "13 0.41", "14 0.51", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.14", "19 0.16", "2 -0.62", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.62", "30 0.16", "38 0.15", "39 0.15", "4 -0.62", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.14" } }, { 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 { 6, 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 { "9", "1 1 donor", "1 4 acceptor", "3 1 2 13 cation", "3 2 3 11 cation", "3 5 8 9 hydrophobe", "6 16 20 21 22 23 24 rings", "6 2 3 11 13 18 19 rings", "6 4 26 27 28 29 30 rings", "6 6 7 10 12 15 17 rings" } } }, count { heavy-atom 30, 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 3 } } }