PC-Compounds ::= { { id { id cid 2983935 }, 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 { cl, s, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 19, 20, 20, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 22, 15, 17, 23, 25, 18, 19, 17, 19, 40, 18, 20, 41, 21, 23, 23, 24, 11, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 16, 15, 38, 39, 17, 18, 21, 42, 43, 44, 22, 24, 47, 26, 45, 46, 27, 28, 29, 48, 30, 49, 31, 50, 31, 51, 52 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 6587, 10, -4 }, { 37458, 10, -4 }, { -39768, 10, -4 }, { 2381, 10, -3 }, { 12497, 10, -4 }, { 134, 10, -2 }, { 5913, 10, -4 }, { -14617, 10, -4 }, { -2898, 10, -3 }, { 61198, 10, -4 }, { 48891, 10, -4 }, { 69494, 10, -4 }, { 41733, 10, -4 }, { 61376, 10, -4 }, { 47659, 10, -4 }, { 28515, 10, -4 }, { 24935, 10, -4 }, { 19649, 10, -4 }, { 7936, 10, -4 }, { -4234, 10, -4 }, { -4932, 10, -4 }, { -6083, 10, -4 }, { -26334, 10, -4 }, { -18588, 10, -4 }, { -35832, 10, -4 }, { -45958, 10, -4 }, { -57054, 10, -4 }, { -44087, 10, -4 }, { -66445, 10, -4 }, { -53479, 10, -4 }, { -64659, 10, -4 }, { 57972, 10, -4 }, { 67389, 10, -4 }, { 42192, 10, -4 }, { 52087, 10, -4 }, { 72948, 10, -4 }, { 78439, 10, -4 }, { 60477, 10, -4 }, { 66718, 10, -4 }, { 7445, 10, -4 }, { 2738, 10, -4 }, { -7682, 10, -4 }, { -12546, 10, -4 }, { -319, 10, -4 }, { -35266, 10, -4 }, { -25916, 10, -4 }, { -20789, 10, -4 }, { -58552, 10, -4 }, { -35439, 10, -4 }, { -75151, 10, -4 }, { -52092, 10, -4 }, { -71973, 10, -4 } }, y { { 51103, 10, -4 }, { 11803, 10, -4 }, { 10789, 10, -4 }, { -2706, 10, -3 }, { 24821, 10, -4 }, { 10563, 10, -4 }, { -16455, 10, -4 }, { 17229, 10, -4 }, { 35197, 10, -4 }, { -26745, 10, -4 }, { -25541, 10, -4 }, { -13821, 10, -4 }, { -12544, 10, -4 }, { -1848, 10, -4 }, { -18, 10, -2 }, { -9367, 10, -4 }, { 3538, 10, -4 }, { -18297, 10, -4 }, { 20587, 10, -4 }, { -24399, 10, -4 }, { 26354, 10, -4 }, { 39699, 10, -4 }, { 2232, 10, -3 }, { 43651, 10, -4 }, { -1672, 10, -4 }, { -12785, 10, -4 }, { -11684, 10, -4 }, { -24012, 10, -4 }, { -21992, 10, -4 }, { -34319, 10, -4 }, { -33309, 10, -4 }, { -28965, 10, -4 }, { -35161, 10, -4 }, { -33991, 10, -4 }, { -26191, 10, -4 }, { -11756, 10, -4 }, { -15129, 10, -4 }, { -255, 10, -3 }, { 7441, 10, -4 }, { 7018, 10, -4 }, { -9893, 10, -4 }, { -32012, 10, -4 }, { -17812, 10, -4 }, { -29192, 10, -4 }, { 3166, 10, -4 }, { -5922, 10, -4 }, { 54015, 10, -4 }, { -2912, 10, -4 }, { -24905, 10, -4 }, { -21205, 10, -4 }, { -43129, 10, -4 }, { -41334, 10, -4 } }, z { { 72, 10, -3 }, { -7081, 10, -4 }, { 747, 10, -3 }, { 19273, 10, -4 }, { -15341, 10, -4 }, { 3406, 10, -4 }, { 9334, 10, -4 }, { 1234, 10, -4 }, { 8414, 10, -4 }, { -7018, 10, -4 }, { 2106, 10, -4 }, { -7063, 10, -4 }, { 86, 10, -4 }, { -12259, 10, -4 }, { -6273, 10, -4 }, { 4429, 10, -4 }, { 1171, 10, -4 }, { 11466, 10, -4 }, { -4778, 10, -4 }, { 1588, 10, -3 }, { -56, 10, -4 }, { 2509, 10, -4 }, { 5494, 10, -4 }, { 6805, 10, -4 }, { -5128, 10, -4 }, { -5476, 10, -4 }, { -13755, 10, -4 }, { 2482, 10, -4 }, { -14081, 10, -4 }, { 2155, 10, -4 }, { -6126, 10, -4 }, { -17272, 10, -4 }, { -3712, 10, -4 }, { 158, 10, -4 }, { 1258, 10, -3 }, { 315, 10, -3 }, { -13257, 10, -4 }, { -2317, 10, -3 }, { -9963, 10, -4 }, { 10852, 10, -4 }, { 2271, 10, -4 }, { 8842, 10, -4 }, { 18501, 10, -4 }, { 24881, 10, -4 }, { -14952, 10, -4 }, { -3169, 10, -4 }, { 9176, 10, -4 }, { -19987, 10, -4 }, { 8988, 10, -4 }, { -20526, 10, -4 }, { 8354, 10, -4 }, { -6378, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002D87FF00000001" }, { 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 { 73857, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50806, 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 { "10190206 1 18261684697005057878", "10622 236 18043518435004619506", "11513181 2 18195816154545153398", "11552529 35 18195244412730237016", "11607047 403 18055053618488746560", "117089 54 18199756851558922830", "12124843 1 18186797024040069823", "1361 4 18269559343491040406", "13631057 29 18411699863921307780", "13782708 43 17489586727915985550", "14068700 675 18409728469368613661", "14429380 30 18411422829798356487", "14681490 219 18408320007995406511", "14866123 147 18342181025832851937", "14904385 45 18336550516738711891", "14931854 50 18187354446576003559", "15183329 4 18408324384747130810", "15250474 111 18046621214269320498", "15264996 163 18261115115548239241", "15351339 4 18114167641005706867", "15400415 2 17402894423812435560", "15803439 3 17247494999551028229", "15876981 60 18337399257641361213", "15927050 60 17476639153785587135", "15968369 26 17687451778233726373", "16067689 302 17543910566005491003", "17138139 8 18333732394989429922", "17909252 39 18342175604492179434", "19246450 95 18055659247938474529", "19311894 1 18124320410985129912", "19319366 153 17691972982758386533", "20028762 73 18411417294044974142", "20775438 99 17692511730702956407", "20775530 9 18337662088476087219", "208703 8 18342453764044372495", "21120745 212 18341331098485345241", "21133410 171 17684040852551518251", "23536364 44 18335692832922485039", "23559900 14 18265884934607586215", "3504750 166 17902786367725810410", "4017518 198 16679763157963319867", "42767 28 18113328739567034299", "463206 1 18335707135274558169", "6669772 16 17691403431445225877", "6700243 42 17628951991595575932", "7970288 3 18341330084709533199" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61587, 10, -2 }, { 1627, 10, -2 }, { 631, 10, -2 }, { 127, 10, -2 }, { 135, 10, -2 }, { 693, 10, -2 }, { -8, 10, -2 }, { -2109, 10, -2 }, { 698, 10, -2 }, { 443, 10, -2 }, { -103, 10, -2 }, { 12, 10, -2 }, { -6, 10, -1 }, { -197, 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 { 1296113, 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 { 3488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 58, 163, 141, 96, 36, 84, 109, 124, 46, 30, 157, 62, 21, 125, 164, 65, 83, 51, 92, 166, 178, 97, 105, 48, 19, 107, 34, 118, 49, 177, 40, 153, 59, 16, 72, 145, 110, 3, 180, 136, 79, 15, 27, 54, 68, 160, 137, 61, 172, 22, 6, 89, 37, 4, 81, 133, 74, 24, 44, 14, 176, 33, 94, 148, 104, 171, 5, 82, 52, 102, 95, 17, 101, 2, 173, 127, 28, 132, 29, 103, 151, 174, 123, 73, 88, 128, 98, 70, 138, 7, 152, 111, 43, 155, 113, 156, 130, 149, 116, 86, 117, 50, 42, 162, 60, 134, 112, 35, 120, 121, 69, 26, 11, 115, 39, 143, 159, 169, 167, 56, 41, 66, 165, 154, 47, 31, 38, 23, 25, 131, 87, 175, 80, 85, 168, 140, 158, 45, 146, 32, 144, 64, 93, 135, 71, 12, 142, 10, 147, 99, 20, 63, 57, 53, 150, 9, 67, 76, 122, 126, 8, 100, 55, 170, 182, 139, 13, 114, 108, 90, 181, 119, 78, 18, 129, 91, 161, 75, 77, 179 } } } } }, 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", "11 0.18", "13 -0.18", "14 0.18", "15 -0.14", "16 -0.09", "17 0.1", "18 0.72", "19 0.54", "2 -0.08", "20 0.3", "21 0.4", "22 0.18", "23 0.72", "24 0.16", "25 0.37", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.33", "30 -0.15", "31 -0.15", "4 -0.57", "40 0.37", "41 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.49", "7 -0.73", "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 { 88, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 8 9 23 cation", "5 2 13 15 16 17 rings", "6 10 11 12 13 14 15 rings", "6 26 27 28 29 30 31 rings", "6 8 9 21 22 23 24 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 7 } } }