PC-Compounds ::= { { id { id cid 58006175 }, 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 }, element { cl, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 15, 29, 25, 30, 27, 31, 11, 12, 36, 13, 22, 23, 14, 17, 39, 17, 28, 21, 28, 11, 13, 15, 32, 33, 14, 34, 35, 16, 37, 38, 19, 20, 40, 18, 21, 24, 20, 41, 42, 26, 43, 44, 45, 46, 47, 48, 25, 49, 27, 27, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 51223, 10, -4 }, { -42285, 10, -4 }, { 20512, 10, -4 }, { 4717, 10, -3 }, { -19017, 10, -4 }, { -369, 10, -2 }, { 9264, 10, -4 }, { 29503, 10, -4 }, { 48905, 10, -4 }, { -39515, 10, -4 }, { -32739, 10, -4 }, { -12628, 10, -4 }, { -4135, 10, -3 }, { 1575, 10, -4 }, { -43978, 10, -4 }, { -47651, 10, -4 }, { 22827, 10, -4 }, { 28467, 10, -4 }, { -50279, 10, -4 }, { -52117, 10, -4 }, { 41943, 10, -4 }, { -45635, 10, -4 }, { -23527, 10, -4 }, { 21287, 10, -4 }, { 27523, 10, -4 }, { 47935, 10, -4 }, { 40863, 10, -4 }, { 42308, 10, -4 }, { -4716, 10, -3 }, { 6877, 10, -4 }, { 46601, 10, -4 }, { -38579, 10, -4 }, { -32937, 10, -4 }, { -12386, 10, -4 }, { -18276, 10, -4 }, { -18911, 10, -4 }, { 5983, 10, -4 }, { 1411, 10, -4 }, { 611, 10, -3 }, { -49139, 10, -4 }, { -54007, 10, -4 }, { -57022, 10, -4 }, { -39916, 10, -4 }, { -51879, 10, -4 }, { -52233, 10, -4 }, { -21879, 10, -4 }, { -16, 10, -1 }, { -21855, 10, -4 }, { 10881, 10, -4 }, { 58378, 10, -4 }, { -44969, 10, -4 }, { -58037, 10, -4 }, { -41907, 10, -4 }, { 6015, 10, -4 }, { 867, 10, -4 }, { 2857, 10, -4 }, { 52007, 10, -4 }, { 51388, 10, -4 }, { 36228, 10, -4 } }, y { { 40943, 10, -4 }, { 18587, 10, -4 }, { -3219, 10, -3 }, { -32468, 10, -4 }, { 15967, 10, -4 }, { -1304, 10, -3 }, { 16818, 10, -4 }, { 27673, 10, -4 }, { 15023, 10, -4 }, { 3065, 10, -4 }, { 13691, 10, -4 }, { 26214, 10, -4 }, { -9761, 10, -4 }, { 28781, 10, -4 }, { 6113, 10, -4 }, { -19543, 10, -4 }, { 16032, 10, -4 }, { 3573, 10, -4 }, { -3669, 10, -4 }, { -16496, 10, -4 }, { 358, 10, -3 }, { -11204, 10, -4 }, { -182, 10, -2 }, { -8452, 10, -4 }, { -20583, 10, -4 }, { -8701, 10, -4 }, { -20704, 10, -4 }, { 26447, 10, -4 }, { 20798, 10, -4 }, { -31152, 10, -4 }, { -37141, 10, -4 }, { 22959, 10, -4 }, { 11249, 10, -4 }, { 23047, 10, -4 }, { 35599, 10, -4 }, { 18892, 10, -4 }, { 36749, 10, -4 }, { 32286, 10, -4 }, { 9726, 10, -4 }, { -29575, 10, -4 }, { -2048, 10, -4 }, { -2412, 10, -3 }, { -954, 10, -3 }, { -20086, 10, -4 }, { -2559, 10, -4 }, { -21138, 10, -4 }, { -10684, 10, -4 }, { -27076, 10, -4 }, { -7974, 10, -4 }, { -899, 10, -3 }, { 31224, 10, -4 }, { 19624, 10, -4 }, { 14588, 10, -4 }, { -27008, 10, -4 }, { -25666, 10, -4 }, { -4133, 10, -3 }, { -46628, 10, -4 }, { -29976, 10, -4 }, { -38836, 10, -4 } }, z { { -1784, 10, -4 }, { -17685, 10, -4 }, { 1736, 10, -4 }, { -6095, 10, -4 }, { 4318, 10, -4 }, { 1855, 10, -3 }, { 8745, 10, -4 }, { 3637, 10, -4 }, { -3011, 10, -4 }, { 388, 10, -4 }, { 8627, 10, -4 }, { 12481, 10, -4 }, { 5553, 10, -4 }, { 7613, 10, -4 }, { -12472, 10, -4 }, { -2143, 10, -4 }, { 4713, 10, -4 }, { 2116, 10, -4 }, { -20167, 10, -4 }, { -15001, 10, -4 }, { -1835, 10, -4 }, { 29958, 10, -4 }, { 20623, 10, -4 }, { 3312, 10, -4 }, { 564, 10, -4 }, { -4523, 10, -4 }, { -3357, 10, -4 }, { -212, 10, -4 }, { -30904, 10, -4 }, { 5814, 10, -4 }, { -19557, 10, -4 }, { 7768, 10, -4 }, { 19296, 10, -4 }, { 22983, 10, -4 }, { 11935, 10, -4 }, { -5454, 10, -4 }, { 13722, 10, -4 }, { -2782, 10, -4 }, { 15276, 10, -4 }, { 1771, 10, -4 }, { -30221, 10, -4 }, { -20983, 10, -4 }, { 39149, 10, -4 }, { 31371, 10, -4 }, { 28622, 10, -4 }, { 31044, 10, -4 }, { 18046, 10, -4 }, { 14432, 10, -4 }, { 6265, 10, -4 }, { -7598, 10, -4 }, { -33435, 10, -4 }, { -31451, 10, -4 }, { -3824, 10, -3 }, { 15915, 10, -4 }, { -1519, 10, -4 }, { 6217, 10, -4 }, { -20123, 10, -4 }, { -26308, 10, -4 }, { -22616, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03751A9F00000002" }, { 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 { 1413693, 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 { 61075, 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 { "10928967 22 17418087749924198901", "11135926 11 18341619273510960208", "11136131 41 18337100272768942802", "11315621 136 18412543189455616398", "11434127 23 17676761093311016517", "12596602 18 16414920880077050633", "13383661 66 16542397382709300903", "13402501 40 18189906494488725883", "13911987 19 18050015681379264880", "14251757 17 18186519912664852009", "14347329 18 16878517743068717230", "15537594 2 18059867202579153889", "16989378 47 17845107198981986372", "19315092 285 16270770447784231081", "19319366 153 18057034921172556076", "21033648 144 18265059213321564498", "21033650 10 16515693203785273705", "22393880 68 18041273275325982673", "235170 7 18040427819788757949", "23559900 14 18337947887994495200", "23572383 38 18334286595751765952", "314194 84 18272655696234361928", "3882209 13 17613411373773233754", "46194498 28 17605567745546038585", "463206 1 17905340532968212816", "508706 21 17676486129779020231" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59732, 10, -2 }, { 1471, 10, -2 }, { 493, 10, -2 }, { 214, 10, -2 }, { 242, 10, -2 }, { 17, 10, -2 }, { -32, 10, -2 }, { 115, 10, -2 }, { -561, 10, -2 }, { -74, 10, -1 }, { -71, 10, -2 }, { 47, 10, -1 }, { 24, 10, -2 }, { 317, 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 { 1256832, 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 { 3398, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 25, 67, 103, 149, 41, 9, 124, 152, 56, 127, 76, 128, 115, 133, 134, 104, 159, 29, 12, 30, 49, 65, 136, 84, 145, 78, 113, 89, 52, 63, 154, 4, 43, 53, 99, 58, 48, 60, 153, 106, 22, 42, 68, 69, 111, 131, 47, 107, 13, 86, 120, 118, 143, 156, 82, 74, 51, 57, 1, 27, 50, 77, 72, 6, 40, 61, 18, 95, 26, 75, 83, 17, 73, 144, 11, 59, 155, 130, 21, 135, 108, 87, 71, 15, 33, 80, 38, 14, 138, 151, 112, 157, 97, 16, 109, 122, 125, 141, 139, 116, 150, 34, 162, 158, 160, 137, 146, 114, 10, 121, 62, 142, 44, 102, 148, 39, 132, 64, 3, 70, 79, 37, 94, 96, 140, 8, 117, 20, 105, 91, 35, 90, 5, 36, 110, 93, 46, 66, 32, 28, 31, 100, 54, 23, 45, 88, 101, 123, 55, 147, 92, 119, 24, 129, 19, 126, 81, 161, 98, 85 } } } } }, 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 { "37", "1 -0.18", "10 -0.14", "11 0.41", "12 0.27", "13 0.1", "14 0.37", "15 0.08", "16 -0.15", "17 0.41", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.31", "22 0.37", "23 0.37", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.8", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "36 0.36", "39 0.4", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.9", "50 0.15", "6 -0.84", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { 1, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 donor", "3 7 8 17 cation", "3 8 9 28 cation", "6 10 13 15 16 19 20 rings", "6 18 21 24 25 26 27 rings", "6 8 9 17 18 21 28 rings" } } }, count { heavy-atom 31, 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 } } }