PC-Compounds ::= { { id { id cid 46907708 }, 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 { s, o, o, n, n, n, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 14, 12, 19, 20, 10, 11, 13, 12, 34, 35, 13, 15, 8, 9, 12, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 15, 16, 36, 17, 18, 19, 37, 21, 38, 22, 23, 24, 39, 22, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 31, 10, -4 }, { 53154, 10, -4 }, { -51764, 10, -4 }, { 26535, 10, -4 }, { 70222, 10, -4 }, { 1141, 10, -3 }, { 53297, 10, -4 }, { 50513, 10, -4 }, { 40852, 10, -4 }, { 37997, 10, -4 }, { 28326, 10, -4 }, { 5866, 10, -3 }, { 13761, 10, -4 }, { -10023, 10, -4 }, { -2231, 10, -4 }, { -24335, 10, -4 }, { -31205, 10, -4 }, { -31324, 10, -4 }, { -45063, 10, -4 }, { -48231, 10, -4 }, { -45182, 10, -4 }, { -52052, 10, -4 }, { -4297, 10, -3 }, { -60379, 10, -4 }, { 61169, 10, -4 }, { 48988, 10, -4 }, { 58978, 10, -4 }, { 42528, 10, -4 }, { 38944, 10, -4 }, { 39664, 10, -4 }, { 3614, 10, -3 }, { 20062, 10, -4 }, { 28958, 10, -4 }, { 74735, 10, -4 }, { 74964, 10, -4 }, { -5973, 10, -4 }, { -2583, 10, -3 }, { -26139, 10, -4 }, { -40364, 10, -4 }, { -50625, 10, -4 }, { -62846, 10, -4 }, { -34197, 10, -4 }, { -40189, 10, -4 }, { -50503, 10, -4 }, { -63929, 10, -4 }, { -58064, 10, -4 }, { -68686, 10, -4 } }, y { { -2072, 10, -4 }, { 2235, 10, -3 }, { 11119, 10, -4 }, { -4759, 10, -4 }, { 6944, 10, -4 }, { -19593, 10, -4 }, { 4702, 10, -4 }, { -9839, 10, -4 }, { 11426, 10, -4 }, { -11453, 10, -4 }, { 9405, 10, -4 }, { 12261, 10, -4 }, { -9549, 10, -4 }, { -13108, 10, -4 }, { -21616, 10, -4 }, { -12448, 10, -4 }, { -836, 10, -4 }, { -23436, 10, -4 }, { -208, 10, -4 }, { 23112, 10, -4 }, { -2281, 10, -3 }, { -11196, 10, -4 }, { 33271, 10, -4 }, { 28335, 10, -4 }, { 4924, 10, -4 }, { -15485, 10, -4 }, { -14615, 10, -4 }, { 2215, 10, -3 }, { 7116, 10, -4 }, { -7286, 10, -4 }, { -22199, 10, -4 }, { 13632, 10, -4 }, { 15212, 10, -4 }, { 11223, 10, -4 }, { -1035, 10, -4 }, { -29561, 10, -4 }, { 7683, 10, -4 }, { -32566, 10, -4 }, { 21251, 10, -4 }, { -31362, 10, -4 }, { -10764, 10, -4 }, { 29388, 10, -4 }, { 4264, 10, -3 }, { 3545, 10, -3 }, { 20867, 10, -4 }, { 37559, 10, -4 }, { 30286, 10, -4 } }, z { { -6495, 10, -4 }, { 7485, 10, -4 }, { 5958, 10, -4 }, { -2553, 10, -4 }, { 8346, 10, -4 }, { 873, 10, -3 }, { -8658, 10, -4 }, { -4906, 10, -4 }, { -14416, 10, -4 }, { 3718, 10, -4 }, { -5864, 10, -4 }, { 3145, 10, -4 }, { 582, 10, -4 }, { 1947, 10, -4 }, { 9502, 10, -4 }, { 419, 10, -4 }, { 3958, 10, -4 }, { -4583, 10, -4 }, { 2495, 10, -4 }, { -922, 10, -4 }, { -6044, 10, -4 }, { -2509, 10, -4 }, { 9103, 10, -4 }, { -844, 10, -3 }, { -16314, 10, -4 }, { -14209, 10, -4 }, { 134, 10, -4 }, { -15992, 10, -4 }, { -24339, 10, -4 }, { 13726, 10, -4 }, { 491, 10, -3 }, { -11653, 10, -4 }, { 3412, 10, -4 }, { 16364, 10, -4 }, { 4251, 10, -4 }, { 15829, 10, -4 }, { 8052, 10, -4 }, { -7414, 10, -4 }, { -8362, 10, -4 }, { -9943, 10, -4 }, { -3675, 10, -4 }, { 14372, 10, -4 }, { 4179, 10, -4 }, { 16755, 10, -4 }, { -15624, 10, -4 }, { -13853, 10, -4 }, { -1569, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC13C00000001" }, { 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 { 679472, 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 { 40596, 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 { "10087517 78 18410008862129636325", "10411042 1 17979354493738298327", "10595046 47 18338234967835299462", "10670039 82 18410851079688930785", "10864689 126 18194121811247729180", "10906281 52 17677064537747014262", "11069576 57 14907073552080939468", "11089746 13 18336263548335091010", "12107183 9 18048029671078645434", "12236239 1 18411981377368445582", "12390115 104 18338527352439768375", "12422481 6 17095808711359034133", "13073987 5 18334857233675938010", "13167372 99 18408603652394468042", "13177829 73 18407762542736048340", "13690498 29 17774150353322598159", "13785724 45 17758673348472328818", "13914758 101 18411982460543905066", "14251764 75 18053391998779421137", "14466204 15 18407477764871990928", "14598715 104 17917414472158871880", "14739800 52 18340472431190043472", "14790565 3 18334300876475606318", "14950920 106 14057303982010385349", "15183329 4 18408890646008690830", "155225 5 18270121180415260497", "16126227 98 18201165335276800041", "17844677 252 18341339971454781238", "19427546 20 18410289238560050999", "20281389 69 18410014316874810513", "20511986 3 18260819363735830657", "21033650 10 18196402314374384398", "21130935 74 18334007320716689922", "21236236 1 18410011040041682061", "21279426 13 18342462508660758956", "21315763 129 18270118045241244304", "21424621 283 18333450958704380674", "21774942 28 17845374354300854808", "23081809 10 18040718095459166318", "23559900 14 17988637566276588507", "23569914 2 17553995040744850880", "25122255 55 7925634431406251064", "2838139 119 18341046402013721260", "2916195 48 18341330084672155010", "34797466 226 17489035966899999078", "3680242 22 17821725010248664408", "4073 2 18187651370692587258", "441001 317 18412265047363068619", "44249763 50 17631433709186189978", "465052 167 11314305045344887386", "5104073 3 18040715835736773923", "5283173 99 18343866632132892992", "6299153 45 18261951822136849594", "6327066 14 18264766555273135269", "636775 72 18266740363081050072", "7808743 9 18340488868478297049", "9981440 41 18261399961673461923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47108, 10, -2 }, { 1741, 10, -2 }, { 32, 10, -1 }, { 101, 10, -2 }, { 1005, 10, -2 }, { 163, 10, -2 }, { -7, 10, -2 }, { 1081, 10, -2 }, { -25, 10, -2 }, { -511, 10, -2 }, { 31, 10, -2 }, { 41, 10, -2 }, { 2, 10, -1 }, { -42, 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 { 985894, 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 { 2685, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 46, 33, 48, 44, 51, 18, 43, 40, 13, 27, 49, 30, 17, 11, 36, 52, 47, 35, 22, 53, 29, 45, 24, 19, 31, 15, 9, 34, 54, 21, 42, 32, 12, 50, 6, 25, 16, 39, 10, 28, 2, 37, 20, 7, 23, 14, 38, 3, 8, 5, 26, 4, 41 } } } } }, 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 -0.08", "10 0.37", "11 0.37", "12 0.57", "13 0.46", "14 -0.01", "15 0.08", "16 0.05", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.28", "21 -0.15", "22 -0.15", "3 -0.36", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.82", "40 0.15", "41 0.15", "5 -0.8", "6 -0.57", "7 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "3 20 23 24 hydrophobe", "3 4 6 13 cation", "5 1 6 13 14 15 rings", "6 16 17 18 19 21 22 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 2 } } }