PC-Compounds ::= { { id { id cid 54356672 }, 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, 57, 58, 59, 60, 61 }, 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, 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, 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, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 15, 25, 28, 26, 29, 27, 30, 9, 10, 13, 11, 12, 14, 15, 17, 18, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 19, 41, 42, 43, 44, 45, 46, 47, 20, 48, 21, 49, 22, 50, 23, 24, 26, 51, 25, 52, 27, 27, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, 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, double, 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 { planar { left 16, ltop 14, lbottom 41, right 19, rtop 20, rbottom 48, parity any, type planar }, planar { left 20, ltop 19, lbottom 49, right 21, rtop 22, rbottom 50, parity any, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -16856, 10, -4 }, { -753, 10, -2 }, { 51894, 10, -4 }, { 76273, 10, -4 }, { 75964, 10, -4 }, { -57276, 10, -4 }, { -31355, 10, -4 }, { -80201, 10, -4 }, { -45261, 10, -4 }, { -54145, 10, -4 }, { -3402, 10, -3 }, { -43288, 10, -4 }, { -68011, 10, -4 }, { -18799, 10, -4 }, { -74765, 10, -4 }, { -6954, 10, -4 }, { -79837, 10, -4 }, { -86861, 10, -4 }, { 4412, 10, -4 }, { 16532, 10, -4 }, { 27942, 10, -4 }, { 40515, 10, -4 }, { 52618, 10, -4 }, { 40319, 10, -4 }, { 52223, 10, -4 }, { 64523, 10, -4 }, { 64325, 10, -4 }, { 50322, 10, -4 }, { 75593, 10, -4 }, { 79476, 10, -4 }, { -41686, 10, -4 }, { -47469, 10, -4 }, { -63072, 10, -4 }, { -50855, 10, -4 }, { -25119, 10, -4 }, { -36746, 10, -4 }, { -46916, 10, -4 }, { -40774, 10, -4 }, { -75904, 10, -4 }, { -64111, 10, -4 }, { -7541, 10, -4 }, { -87831, 10, -4 }, { -81211, 10, -4 }, { -70135, 10, -4 }, { -81986, 10, -4 }, { -86403, 10, -4 }, { -97356, 10, -4 }, { 488, 10, -3 }, { 15905, 10, -4 }, { 28283, 10, -4 }, { 52202, 10, -4 }, { 31079, 10, -4 }, { 50398, 10, -4 }, { 58581, 10, -4 }, { 40768, 10, -4 }, { 8583, 10, -3 }, { 71905, 10, -4 }, { 6986, 10, -3 }, { 90376, 10, -4 }, { 76324, 10, -4 }, { 75223, 10, -4 } }, y { { -34969, 10, -4 }, { 10896, 10, -4 }, { 28006, 10, -4 }, { -9833, 10, -4 }, { 16246, 10, -4 }, { -5795, 10, -4 }, { -17152, 10, -4 }, { 21483, 10, -4 }, { 263, 10, -3 }, { -19425, 10, -4 }, { -3054, 10, -4 }, { -25599, 10, -4 }, { -53, 10, -4 }, { -23091, 10, -4 }, { 11129, 10, -4 }, { -14571, 10, -4 }, { 22237, 10, -4 }, { 32634, 10, -4 }, { -17521, 10, -4 }, { -9769, 10, -4 }, { -12715, 10, -4 }, { -513, 10, -3 }, { -11084, 10, -4 }, { 8005, 10, -4 }, { 15187, 10, -4 }, { -3903, 10, -4 }, { 9231, 10, -4 }, { 38332, 10, -4 }, { -23284, 10, -4 }, { 20931, 10, -4 }, { 3475, 10, -4 }, { 12777, 10, -4 }, { -25761, 10, -4 }, { -19383, 10, -4 }, { 3106, 10, -4 }, { -258, 10, -3 }, { -2681, 10, -3 }, { -35582, 10, -4 }, { -7444, 10, -4 }, { 321, 10, -3 }, { -6313, 10, -4 }, { 28755, 10, -4 }, { 12331, 10, -4 }, { 26293, 10, -4 }, { 41944, 10, -4 }, { 31793, 10, -4 }, { 32796, 10, -4 }, { -25893, 10, -4 }, { -1416, 10, -4 }, { -21316, 10, -4 }, { -21325, 10, -4 }, { 13052, 10, -4 }, { 47955, 10, -4 }, { 38165, 10, -4 }, { 37247, 10, -4 }, { -26396, 10, -4 }, { -3009, 10, -3 }, { -24032, 10, -4 }, { 20584, 10, -4 }, { 31331, 10, -4 }, { 14699, 10, -4 } }, z { { -2399, 10, -4 }, { -13149, 10, -4 }, { -7676, 10, -4 }, { 8675, 10, -4 }, { -637, 10, -4 }, { -1155, 10, -4 }, { -6096, 10, -4 }, { 6884, 10, -4 }, { -523, 10, -4 }, { 3345, 10, -4 }, { -9225, 10, -4 }, { -544, 10, -3 }, { 6945, 10, -4 }, { -5043, 10, -4 }, { -822, 10, -4 }, { -7332, 10, -4 }, { 21473, 10, -4 }, { 266, 10, -4 }, { -912, 10, -4 }, { -2508, 10, -4 }, { 3924, 10, -4 }, { 2738, 10, -4 }, { 6296, 10, -4 }, { -195, 10, -3 }, { -3082, 10, -4 }, { 5163, 10, -4 }, { 473, 10, -4 }, { 2038, 10, -4 }, { 13372, 10, -4 }, { -13639, 10, -4 }, { 983, 10, -3 }, { -4041, 10, -4 }, { 2705, 10, -4 }, { 13823, 10, -4 }, { -7795, 10, -4 }, { -19837, 10, -4 }, { -15724, 10, -4 }, { -1711, 10, -4 }, { 8827, 10, -4 }, { 16623, 10, -4 }, { -14315, 10, -4 }, { 25123, 10, -4 }, { 25875, 10, -4 }, { 24469, 10, -4 }, { 3306, 10, -4 }, { -1062, 10, -3 }, { 3352, 10, -4 }, { 6011, 10, -4 }, { -9418, 10, -4 }, { 10583, 10, -4 }, { 9863, 10, -4 }, { -4633, 10, -4 }, { -3152, 10, -4 }, { 922, 10, -3 }, { 7268, 10, -4 }, { 15704, 10, -4 }, { 5622, 10, -4 }, { 22676, 10, -4 }, { -14508, 10, -4 }, { -14857, 10, -4 }, { -21583, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033D6AC000000020" }, { 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 { 1080284, 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 { 40608, 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 { "10 15 18259705605912725199", "10625338 131 18412541007390957193", "10883706 163 18336547119462317701", "11181472 205 18341338816820767534", "11386260 185 14764333964446384946", "12013929 29 18340771554219813908", "125118 31 18410856563950581134", "12539765 74 18341619209144798382", "13167372 99 18411135862022730254", "13248334 5 17981328889919732119", "13782708 43 11746933218162523599", "14394314 77 18408888468798628949", "14933364 13 18334574694037707870", "15183329 4 18130511920165083466", "15461852 350 17774998034064482119", "1577012 14 18410570730094132014", "16989713 51 17201911751735317375", "1754908 1 15430039859352089969", "19302320 297 18408893940349294557", "2026 5 9799700294145492037", "20691028 202 18340763836210444857", "21585482 111 18408887304930959581", "22149856 69 13335001760766496470", "2747138 104 15430035452604777350", "3711267 37 18270691960141197432", "393628 194 18343586210320494561", "4073 2 17677612146146410986", "4169191 19 18411417281565805957", "4366758 26 18340776966269328313", "44555599 121 18412545426722354713", "5104073 3 17896871252792976538", "54039377 194 8574416648570699595", "5911458 16 18341898472128312097", "6328613 192 18412544344870371145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5731, 10, -1 }, { 3213, 10, -2 }, { 397, 10, -2 }, { 112, 10, -2 }, { 1652, 10, -2 }, { 178, 10, -2 }, { -25, 10, -2 }, { 2376, 10, -2 }, { -564, 10, -2 }, { 89, 10, -2 }, { -1, 10, -2 }, { 6, 10, -1 }, { 3, 10, -1 }, { -401, 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 { 1174384, 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 { 3322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 32, 77, 52, 139, 141, 132, 94, 84, 11, 133, 98, 40, 2, 124, 96, 80, 144, 138, 116, 92, 107, 21, 146, 118, 72, 66, 113, 85, 4, 36, 35, 100, 108, 115, 81, 128, 93, 64, 69, 20, 82, 42, 7, 79, 148, 130, 134, 25, 74, 14, 29, 58, 103, 18, 95, 6, 102, 142, 46, 101, 91, 87, 88, 97, 8, 140, 121, 110, 119, 57, 112, 90, 120, 135, 1, 30, 111, 122, 23, 43, 41, 27, 75, 104, 34, 28, 109, 71, 49, 68, 15, 31, 86, 22, 83, 70, 114, 125, 78, 126, 67, 63, 73, 55, 13, 9, 127, 60, 62, 16, 61, 17, 5, 89, 33, 137, 53, 50, 106, 123, 45, 3, 59, 26, 38, 65, 129, 143, 47, 76, 51, 48, 147, 37, 10, 24, 19, 131, 117, 39, 54, 56, 99, 136, 145, 105, 44, 12 } } } } }, 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 { "36", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.33", "14 0.62", "15 0.57", "16 -0.14", "17 0.3", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.18", "22 0.03", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "41 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.66", "8 -0.66", "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 { 112, 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 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 22 23 24 25 26 27 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }