PC-Compounds ::= { { id { id cid 56714291 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 20, 25, 6, 9, 10, 7, 34, 35, 11, 13, 14, 8, 11, 26, 8, 9, 27, 28, 29, 30, 31, 12, 32, 33, 15, 16, 17, 36, 37, 18, 38, 39, 19, 20, 21, 40, 41, 42, 43, 44, 45, 46, 22, 47, 23, 22, 48, 49, 24, 50, 25, 51, 52 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 8, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 8, bottom 9, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 16337, 10, -4 }, { -11624, 10, -4 }, { -1075, 10, -4 }, { 8148, 10, -4 }, { 30727, 10, -4 }, { 12989, 10, -4 }, { 5957, 10, -4 }, { 18489, 10, -4 }, { -3751, 10, -4 }, { -10176, 10, -4 }, { 20093, 10, -4 }, { -23634, 10, -4 }, { 3484, 10, -3 }, { 38504, 10, -4 }, { -25557, 10, -4 }, { -34317, 10, -4 }, { 27522, 10, -4 }, { 50344, 10, -4 }, { -38164, 10, -4 }, { -14653, 10, -4 }, { -46925, 10, -4 }, { -48848, 10, -4 }, { -6332, 10, -4 }, { 2365, 10, -4 }, { -1258, 10, -4 }, { 13373, 10, -4 }, { 2305, 10, -4 }, { 24361, 10, -4 }, { 2495, 10, -3 }, { -147, 10, -3 }, { -14111, 10, -4 }, { -6137, 10, -4 }, { -11342, 10, -4 }, { 148, 10, -2 }, { -555, 10, -4 }, { 33485, 10, -4 }, { 45628, 10, -4 }, { 32017, 10, -4 }, { 41753, 10, -4 }, { -33018, 10, -4 }, { 29411, 10, -4 }, { 16705, 10, -4 }, { 30894, 10, -4 }, { 57186, 10, -4 }, { 4709, 10, -3 }, { 55925, 10, -4 }, { -39864, 10, -4 }, { -55246, 10, -4 }, { -58667, 10, -4 }, { -6517, 10, -4 }, { 1028, 10, -3 }, { 2362, 10, -4 } }, y { { 248, 10, -4 }, { 22791, 10, -4 }, { -11968, 10, -4 }, { -47045, 10, -4 }, { 4892, 10, -4 }, { -12023, 10, -4 }, { -34604, 10, -4 }, { -2606, 10, -3 }, { -2518, 10, -3 }, { -913, 10, -3 }, { -1792, 10, -4 }, { -4438, 10, -4 }, { 2159, 10, -4 }, { 15088, 10, -4 }, { 8532, 10, -4 }, { -134, 10, -2 }, { 11039, 10, -4 }, { 9049, 10, -4 }, { 1254, 10, -3 }, { 18001, 10, -4 }, { -9393, 10, -4 }, { 3578, 10, -4 }, { 23483, 10, -4 }, { 32204, 10, -4 }, { 31427, 10, -4 }, { -9912, 10, -4 }, { -36946, 10, -4 }, { -26489, 10, -4 }, { -29475, 10, -4 }, { -24545, 10, -4 }, { -28611, 10, -4 }, { -1531, 10, -4 }, { -17926, 10, -4 }, { -52839, 10, -4 }, { -52324, 10, -4 }, { -8378, 10, -4 }, { 3956, 10, -4 }, { 20002, 10, -4 }, { 22745, 10, -4 }, { -23532, 10, -4 }, { 21627, 10, -4 }, { 9518, 10, -4 }, { 8943, 10, -4 }, { 4102, 10, -4 }, { 1581, 10, -4 }, { 16821, 10, -4 }, { 22616, 10, -4 }, { -16367, 10, -4 }, { 67, 10, -2 }, { 21619, 10, -4 }, { 38297, 10, -4 }, { 36124, 10, -4 } }, z { { -16149, 10, -4 }, { -12138, 10, -4 }, { -794, 10, -4 }, { -6991, 10, -4 }, { 1504, 10, -4 }, { 3706, 10, -4 }, { 197, 10, -4 }, { 1244, 10, -4 }, { -6745, 10, -4 }, { 10292, 10, -4 }, { -4575, 10, -4 }, { 5438, 10, -4 }, { 1525, 10, -3 }, { -5421, 10, -4 }, { 681, 10, -4 }, { 5773, 10, -4 }, { 25098, 10, -4 }, { -12686, 10, -4 }, { -3741, 10, -4 }, { 214, 10, -4 }, { 1349, 10, -4 }, { -3407, 10, -4 }, { 9698, 10, -4 }, { 2726, 10, -4 }, { -10523, 10, -4 }, { 14392, 10, -4 }, { 1028, 10, -3 }, { -8025, 10, -4 }, { 9403, 10, -4 }, { -17469, 10, -4 }, { -5984, 10, -4 }, { 17059, 10, -4 }, { 16785, 10, -4 }, { -1892, 10, -4 }, { -7452, 10, -4 }, { 17793, 10, -4 }, { 16071, 10, -4 }, { -1276, 10, -3 }, { 1703, 10, -4 }, { 9483, 10, -4 }, { 23048, 10, -4 }, { 24762, 10, -4 }, { 35298, 10, -4 }, { -5718, 10, -4 }, { -20005, 10, -4 }, { -17996, 10, -4 }, { -7465, 10, -4 }, { 1617, 10, -4 }, { -6845, 10, -4 }, { 20342, 10, -4 }, { 6841, 10, -4 }, { -1955, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0361643300000001" }, { 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 { 516265, 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 { "10498660 4 18408329873461374060", "10759866 29 17894911832751008200", "10906281 52 18188224143124970257", "1100329 8 18123477342995592757", "11112241 14 16842462746685996864", "11578080 2 16589415398561499783", "12011746 2 18410859901140566669", "12403259 226 18197491814370557362", "13140716 1 17977682123281739059", "13544592 271 18335424577823495187", "13911987 19 18336830887254725877", "14223421 5 18194397780033225967", "14790565 3 18337964500828386261", "15927050 60 17546736309859188077", "1601671 61 18408887351906119593", "16728300 4 17680956679549003634", "17492 54 18114466763659924013", "18681886 176 18261678177038967764", "19591789 44 17977954810612852403", "19958102 18 18196682673640611644", "20028762 73 17985549098819331591", "20600515 1 18054492867162779224", "20642791 178 18043829773490247821", "20715895 44 17389643212842943453", "20905425 154 18194962941873679711", "21033648 29 18129660931918295024", "22113638 7 18191869130864852284", "23227448 37 17980764053920558324", "23402539 116 18342458192192278998", "23558518 356 17902794055084384745", "23559900 14 18121208792841121114", "3052486 1 18122614213630774738", "350125 39 18338516323032557874", "3524813 1 18202277026560889184", "394222 165 17096949051130762756", "484989 97 17831024885702784391", "59755656 215 18338800005348587558", "70251023 43 17978235950809338019", "81228 2 17973454208862131353", "9709674 26 18050003290656481135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48781, 10, -2 }, { 769, 10, -2 }, { 43, 10, -1 }, { 139, 10, -2 }, { 161, 10, -2 }, { 29, 10, -1 }, { 5, 10, -1 }, { -173, 10, -2 }, { -5, 10, -1 }, { -81, 10, -2 }, { -94, 10, -2 }, { -14, 10, -1 }, { -52, 10, -2 }, { 36, 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 { 1033064, 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 { 2762, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 121, 116, 14, 29, 126, 112, 125, 122, 28, 61, 91, 117, 68, 107, 106, 56, 127, 104, 96, 85, 37, 30, 80, 41, 124, 113, 105, 65, 88, 69, 3, 103, 78, 77, 52, 54, 48, 72, 10, 55, 118, 57, 2, 111, 44, 58, 128, 123, 119, 86, 115, 32, 40, 67, 108, 23, 63, 82, 90, 12, 83, 22, 25, 47, 34, 120, 59, 11, 101, 81, 36, 92, 71, 50, 75, 35, 31, 110, 93, 20, 76, 18, 49, 60, 17, 39, 38, 100, 45, 21, 64, 95, 16, 26, 42, 74, 97, 8, 13, 46, 79, 94, 114, 73, 109, 66, 24, 15, 84, 19, 102, 9, 87, 7, 51, 43, 89, 4, 98, 27, 62, 33, 5, 53, 6, 70 } } } } }, 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 { "31", "1 -0.57", "10 0.41", "11 0.57", "12 -0.14", "13 0.3", "14 0.3", "15 0.05", "16 -0.15", "19 -0.15", "2 -0.28", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.81", "34 0.36", "35 0.36", "4 -0.99", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 0.33", "7 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 { 8, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "5 2 20 23 24 25 rings", "5 3 6 7 8 9 rings", "6 12 15 16 19 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }