PC-Compounds ::= { { id { id cid 56924668 }, 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 }, element { cl, o, o, o, o, o, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34 }, aid2 { 33, 17, 30, 19, 23, 16, 19, 34, 58, 10, 11, 16, 9, 10, 12, 11, 13, 15, 14, 19, 35, 36, 17, 37, 18, 38, 39, 40, 41, 20, 18, 42, 21, 22, 25, 43, 26, 44, 28, 29, 27, 31, 32, 33, 45, 33, 46, 34, 47, 48, 31, 49, 32, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -88354, 10, -4 }, { -17545, 10, -4 }, { 34168, 10, -4 }, { -24839, 10, -4 }, { 2222, 10, -3 }, { 72437, 10, -4 }, { -20472, 10, -4 }, { -2383, 10, -4 }, { -10389, 10, -4 }, { -8676, 10, -4 }, { -21615, 10, -4 }, { 10464, 10, -4 }, { -9013, 10, -4 }, { -31558, 10, -4 }, { -3943, 10, -4 }, { -29406, 10, -4 }, { -18859, 10, -4 }, { -29979, 10, -4 }, { 22665, 10, -4 }, { -43937, 10, -4 }, { -49752, 10, -4 }, { -51859, 10, -4 }, { 45913, 10, -4 }, { 69361, 10, -4 }, { -63487, 10, -4 }, { -65594, 10, -4 }, { 81893, 10, -4 }, { 51502, 10, -4 }, { 52049, 10, -4 }, { -5889, 10, -4 }, { 63224, 10, -4 }, { 63773, 10, -4 }, { -71408, 10, -4 }, { 79284, 10, -4 }, { 10607, 10, -4 }, { 1167, 10, -3 }, { -154, 10, -4 }, { -40264, 10, -4 }, { -488, 10, -4 }, { -11882, 10, -4 }, { 4421, 10, -4 }, { -37598, 10, -4 }, { -43677, 10, -4 }, { -47453, 10, -4 }, { -6788, 10, -3 }, { -71642, 10, -4 }, { 88048, 10, -4 }, { 87843, 10, -4 }, { 46764, 10, -4 }, { 47744, 10, -4 }, { 325, 10, -3 }, { -562, 10, -3 }, { -6476, 10, -4 }, { 67468, 10, -4 }, { 68448, 10, -4 }, { 88766, 10, -4 }, { 73153, 10, -4 }, { 71012, 10, -4 } }, y { { 10983, 10, -4 }, { -47106, 10, -4 }, { -5466, 10, -4 }, { 28869, 10, -4 }, { 4336, 10, -4 }, { 9801, 10, -4 }, { 6986, 10, -4 }, { -3802, 10, -4 }, { -13225, 10, -4 }, { 8365, 10, -4 }, { -6405, 10, -4 }, { -655, 10, -3 }, { -27042, 10, -4 }, { -13235, 10, -4 }, { 21203, 10, -4 }, { 17516, 10, -4 }, { -33766, 10, -4 }, { -26934, 10, -4 }, { -176, 10, -3 }, { 15896, 10, -4 }, { 19565, 10, -4 }, { 1071, 10, -3 }, { -1457, 10, -4 }, { 6557, 10, -4 }, { 18047, 10, -4 }, { 919, 10, -3 }, { 10837, 10, -4 }, { 11006, 10, -4 }, { -9912, 10, -4 }, { -53507, 10, -4 }, { 15013, 10, -4 }, { -5904, 10, -4 }, { 12859, 10, -4 }, { 18334, 10, -4 }, { -1746, 10, -4 }, { -17312, 10, -4 }, { -31876, 10, -4 }, { -8221, 10, -4 }, { 27912, 10, -4 }, { 26174, 10, -4 }, { 1984, 10, -3 }, { -32233, 10, -4 }, { 23596, 10, -4 }, { 7841, 10, -4 }, { 20941, 10, -4 }, { 5138, 10, -4 }, { 1981, 10, -4 }, { 17171, 10, -4 }, { 17634, 10, -4 }, { -19632, 10, -4 }, { -49496, 10, -4 }, { -53177, 10, -4 }, { -64064, 10, -4 }, { 24754, 10, -4 }, { -12598, 10, -4 }, { 21363, 10, -4 }, { 27247, 10, -4 }, { 14887, 10, -4 } }, z { { -7541, 10, -4 }, { -7627, 10, -4 }, { 17392, 10, -4 }, { -26, 10, -3 }, { -159, 10, -4 }, { -30869, 10, -4 }, { 3528, 10, -4 }, { 11404, 10, -4 }, { 4535, 10, -4 }, { 10596, 10, -4 }, { -363, 10, -4 }, { 18188, 10, -4 }, { 2046, 10, -4 }, { -7631, 10, -4 }, { 16302, 10, -4 }, { 584, 10, -4 }, { -5217, 10, -4 }, { -9972, 10, -4 }, { 10444, 10, -4 }, { -1422, 10, -4 }, { -13558, 10, -4 }, { 8821, 10, -4 }, { 10982, 10, -4 }, { -1833, 10, -4 }, { -15453, 10, -4 }, { 6928, 10, -4 }, { -8686, 10, -4 }, { 13818, 10, -4 }, { 1739, 10, -4 }, { -2464, 10, -4 }, { 7411, 10, -4 }, { -4668, 10, -4 }, { -521, 10, -3 }, { -21787, 10, -4 }, { 28041, 10, -4 }, { 19863, 10, -4 }, { 5977, 10, -4 }, { -11664, 10, -4 }, { 837, 10, -3 }, { 21973, 10, -4 }, { 23221, 10, -4 }, { -15641, 10, -4 }, { -2162, 10, -3 }, { 18335, 10, -4 }, { -24964, 10, -4 }, { 14999, 10, -4 }, { -10741, 10, -4 }, { -1991, 10, -4 }, { 21007, 10, -4 }, { -507, 10, -4 }, { -6978, 10, -4 }, { 8482, 10, -4 }, { -5314, 10, -4 }, { 9692, 10, -4 }, { -11841, 10, -4 }, { -26338, 10, -4 }, { -20087, 10, -4 }, { -39033, 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 "036499FC00000002" }, { 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 { 1038423, 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 { 45762, 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 { "10076449 9 18412267264062124529", "10369192 42 18335695006482132365", "10674148 151 16486966272471307433", "10835480 77 17917138512009924440", "11007060 377 18060134349755884473", "11578821 258 16878218663706974213", "11991303 11 18411132563108428855", "12166972 35 12031494523611511675", "13383668 40 16987744353500623607", "13540713 4 17700960304982680610", "13782708 43 12174461843719371461", "13911987 19 18339911620563312593", "1454969 45 18338787937165257609", "14790565 3 18199744744171747825", "15064981 194 18338529649794234456", "15064986 266 18339643459584396946", "15131766 46 17023192690612052836", "15183329 4 18131347484271689952", "15188451 53 10807935968667879138", "15444296 7 18040439914258207077", "15575132 122 18116422661971075557", "15685185 35 17313959648626406116", "15849732 13 18113336392945262445", "15927050 60 18272359859573302855", "16090146 7 18271539636271245913", "16992610 120 18341057358290852780", "18393751 57 13118291368801032144", "19301679 30 9078846211472958280", "19958102 18 18270681965836045838", "20505436 4 18040428893625651522", "21365058 27 18272930506234114911", "21792934 111 8214139660148614559", "23559900 14 18059847407365050528", "23576562 1 18263917895215294037", "249057 3 18413386557745224280", "25269216 80 18337678640805844918", "255183 451 17478602872779315943", "27425 322 17821734931781900002", "3178227 256 18413671306235835049", "3610482 184 18186806911360109310", "4258327 124 18114473330912910900", "44249763 50 18338221770033671848", "44426701 291 14116369858302271479", "5265222 85 18412260674669669019", "563151 97 18128539250508587713", "57035037 87 15647043834450853045", "57527306 92 17095520678300097757", "58902169 19 18040716996532717990", "6669772 16 18200309923108272175", "6703917 75 18413394224667587787", "6898599 12 18338234994052970006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66725, 10, -2 }, { 2306, 10, -2 }, { 415, 10, -2 }, { 174, 10, -2 }, { 194, 10, -1 }, { 761, 10, -2 }, { 63, 10, -2 }, { -1935, 10, -2 }, { 1198, 10, -2 }, { -391, 10, -2 }, { 125, 10, -2 }, { 267, 10, -2 }, { -78, 10, -2 }, { -113, 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 { 144746, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3651, 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, 150, 66, 113, 44, 120, 77, 124, 141, 143, 179, 100, 172, 175, 95, 37, 161, 159, 170, 75, 128, 111, 16, 74, 92, 32, 122, 134, 136, 165, 132, 55, 104, 174, 68, 133, 80, 123, 109, 101, 99, 102, 158, 50, 89, 160, 42, 39, 84, 157, 57, 156, 137, 73, 180, 70, 67, 82, 88, 127, 65, 166, 86, 144, 106, 152, 52, 119, 94, 147, 110, 155, 169, 103, 125, 26, 149, 116, 129, 146, 178, 108, 139, 4, 130, 142, 167, 181, 69, 60, 93, 151, 107, 20, 173, 97, 46, 83, 13, 79, 140, 59, 105, 117, 40, 163, 118, 176, 34, 22, 71, 96, 11, 81, 145, 17, 171, 47, 72, 168, 154, 91, 78, 85, 98, 31, 48, 61, 27, 164, 18, 64, 162, 138, 29, 45, 177, 90, 153, 114, 87, 49, 25, 9, 33, 131, 126, 7, 12, 62, 58, 135, 35, 115, 30, 15, 148, 14, 41, 8, 10, 21, 112, 28, 38, 121, 54, 6, 63, 24, 36, 19, 76, 5, 1, 53, 56, 43, 51, 23, 3 } } } } }, 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 { "45", "1 -0.18", "10 -0.33", "11 -0.15", "12 0.24", "13 -0.15", "14 -0.15", "15 0.18", "16 0.49", "17 0.08", "18 -0.15", "19 0.66", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.23", "30 0.28", "31 -0.15", "32 -0.15", "33 0.18", "34 0.28", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "58 0.4", "6 -0.68", "7 0.29", "8 -0.18" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "5 7 8 9 10 11 rings", "6 20 21 22 25 26 33 rings", "6 23 24 28 29 31 32 rings", "6 9 11 13 14 17 18 rings" } } }, count { heavy-atom 34, 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 1 } } }