PC-Compounds ::= { { id { id cid 46882988 }, 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 }, element { cl, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 25, 25, 25, 20, 22, 49, 22, 12, 15, 20, 20, 26, 48, 11, 12, 13, 16, 14, 32, 33, 34, 35, 17, 36, 37, 15, 38, 39, 40, 41, 18, 19, 22, 42, 43, 21, 44, 23, 45, 24, 25, 24, 46, 47, 27, 28, 29, 50, 30, 51, 31, 52, 31, 53 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 16, parity any, 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, 53 }, conformers { { x { { -64724, 10, -4 }, { -2645, 10, -4 }, { -794, 10, -4 }, { 17014, 10, -4 }, { -19686, 10, -4 }, { 59736, 10, -4 }, { 50512, 10, -4 }, { 723, 10, -4 }, { -1857, 10, -3 }, { 19379, 10, -4 }, { 26641, 10, -4 }, { 9954, 10, -4 }, { 30214, 10, -4 }, { 17072, 10, -4 }, { 75, 10, -2 }, { 11702, 10, -4 }, { 39929, 10, -4 }, { 11615, 10, -4 }, { 4852, 10, -4 }, { -13116, 10, -4 }, { 468, 10, -3 }, { 5045, 10, -3 }, { -2085, 10, -4 }, { -217, 10, -3 }, { 458, 10, -3 }, { -29599, 10, -4 }, { -3383, 10, -3 }, { -36228, 10, -4 }, { -44693, 10, -4 }, { -4709, 10, -3 }, { -51323, 10, -4 }, { 33376, 10, -4 }, { 33034, 10, -4 }, { 4643, 10, -4 }, { 15807, 10, -4 }, { 35836, 10, -4 }, { 25656, 10, -4 }, { 112, 10, -2 }, { 22932, 10, -4 }, { 316, 10, -4 }, { 12977, 10, -4 }, { 45318, 10, -4 }, { 34857, 10, -4 }, { 172, 10, -2 }, { 4712, 10, -4 }, { -7441, 10, -4 }, { -7643, 10, -4 }, { -14169, 10, -4 }, { 66433, 10, -4 }, { -28743, 10, -4 }, { -33256, 10, -4 }, { -47878, 10, -4 }, { -52124, 10, -4 } }, y { { -8714, 10, -4 }, { -46019, 10, -4 }, { -34421, 10, -4 }, { -41258, 10, -4 }, { 16448, 10, -4 }, { -2849, 10, -4 }, { 1725, 10, -3 }, { 22308, 10, -4 }, { 20944, 10, -4 }, { 11817, 10, -4 }, { 10015, 10, -4 }, { 24168, 10, -4 }, { 151, 10, -2 }, { 9424, 10, -4 }, { 21286, 10, -4 }, { -599, 10, -4 }, { 3601, 10, -4 }, { -12298, 10, -4 }, { -115, 10, -4 }, { 19635, 10, -4 }, { -23515, 10, -4 }, { 6929, 10, -4 }, { -1133, 10, -3 }, { -23031, 10, -4 }, { -36025, 10, -4 }, { 13855, 10, -4 }, { 16374, 10, -4 }, { 4355, 10, -4 }, { 9396, 10, -4 }, { -2626, 10, -4 }, { -104, 10, -4 }, { 18552, 10, -4 }, { 1128, 10, -4 }, { 26163, 10, -4 }, { 33206, 10, -4 }, { 24014, 10, -4 }, { 17864, 10, -4 }, { 217, 10, -4 }, { 9496, 10, -4 }, { 20268, 10, -4 }, { 30644, 10, -4 }, { 1251, 10, -4 }, { -5411, 10, -4 }, { -13437, 10, -4 }, { 8862, 10, -4 }, { -10944, 10, -4 }, { -31649, 10, -4 }, { 27435, 10, -4 }, { -591, 10, -4 }, { 23743, 10, -4 }, { 1727, 10, -4 }, { 11461, 10, -4 }, { -10051, 10, -4 } }, z { { 19833, 10, -4 }, { -3601, 10, -4 }, { -21899, 10, -4 }, { -11579, 10, -4 }, { -25303, 10, -4 }, { 21032, 10, -4 }, { 26216, 10, -4 }, { -16138, 10, -4 }, { -2604, 10, -4 }, { -3306, 10, -4 }, { -17033, 10, -4 }, { -4799, 10, -4 }, { 7231, 10, -4 }, { -29026, 10, -4 }, { -29057, 10, -4 }, { 1726, 10, -4 }, { 9342, 10, -4 }, { -587, 10, -3 }, { 13868, 10, -4 }, { -15357, 10, -4 }, { -1324, 10, -4 }, { 19628, 10, -4 }, { 18413, 10, -4 }, { 10819, 10, -4 }, { -9446, 10, -4 }, { 2758, 10, -4 }, { 1581, 10, -3 }, { -5012, 10, -4 }, { 21089, 10, -4 }, { 27, 10, -3 }, { 13319, 10, -4 }, { -18652, 10, -4 }, { -1728, 10, -3 }, { 4512, 10, -4 }, { -6951, 10, -4 }, { 4107, 10, -4 }, { 16829, 10, -4 }, { -29233, 10, -4 }, { -38293, 10, -4 }, { -37249, 10, -4 }, { -30686, 10, -4 }, { 119, 10, -4 }, { 12916, 10, -4 }, { -15066, 10, -4 }, { 19975, 10, -4 }, { 27854, 10, -4 }, { 14534, 10, -4 }, { 383, 10, -3 }, { 27836, 10, -4 }, { 21972, 10, -4 }, { -15086, 10, -4 }, { 31275, 10, -4 }, { -587, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB60AC00000001" }, { 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 { 824486, 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 { 40655, 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 18336838481653638434", "11115154 58 17049320526419136119", "11488393 25 18050837828535234594", "12166972 35 13984670269627934657", "12422481 6 18262227833688312666", "12788726 201 17404316577498411607", "12930653 34 18197770012187312696", "131258 38 16445597331780086384", "14117953 113 17749103371225238231", "14178342 30 18115870689796067037", "14713325 29 15983675948516581196", "14863182 85 18338253603813824213", "15219462 58 17342138920254453699", "16728300 4 16299764500362225961", "17492 54 16953701343227000965", "1979834 28 18337687360016158393", "20771845 140 18199208324711601939", "21304304 249 17603867818991213419", "21315764 371 18058747904479767299", "22149856 69 18053980396772521435", "22956985 138 17898573077190668882", "23419403 2 17904476299696325766", "255183 313 18265873883376815042", "27425 322 17346880074275045689", "392239 28 18130499838105881105", "4340502 62 17846786221229049987", "484985 159 14205288235408568416", "563151 248 17775281677181928118", "563151 74 18057309601315955113", "57527452 28 18120904400314753583", "59554788 248 18187355515605836820", "6287921 2 18266480736491567555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59044, 10, -2 }, { 999, 10, -2 }, { 399, 10, -2 }, { 291, 10, -2 }, { 686, 10, -2 }, { 467, 10, -2 }, { -38, 10, -2 }, { -117, 10, -2 }, { 1045, 10, -2 }, { -83, 10, -2 }, { -318, 10, -2 }, { -215, 10, -2 }, { -54, 10, -2 }, { 49, 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 { 1250937, 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 { 3312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 17, 90, 101, 52, 109, 103, 72, 9, 46, 131, 115, 33, 132, 116, 89, 36, 28, 100, 102, 75, 80, 62, 97, 53, 124, 40, 67, 69, 71, 129, 86, 110, 61, 84, 83, 57, 82, 94, 11, 56, 113, 66, 24, 107, 14, 73, 98, 93, 119, 48, 70, 21, 54, 114, 105, 37, 12, 88, 112, 92, 77, 63, 122, 31, 38, 25, 85, 34, 121, 87, 106, 128, 22, 76, 50, 60, 47, 74, 123, 133, 19, 126, 117, 39, 79, 127, 42, 95, 64, 104, 65, 29, 26, 58, 96, 13, 44, 130, 41, 27, 32, 15, 55, 30, 78, 59, 35, 134, 68, 99, 5, 118, 111, 49, 43, 81, 91, 125, 18, 51, 108, 4, 7, 45, 3, 8, 120, 10, 6, 2, 20, 23 } } } } }, 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 { "38", "1 -0.18", "10 0.14", "12 0.3", "15 0.3", "16 -0.14", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.69", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 1.16", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.18", "4 -0.34", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.5", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.57", "8 -0.66", "9 -0.55" } }, { 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 { 92, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 22 anion", "6 16 18 19 21 23 24 rings", "6 26 27 28 29 30 31 rings", "6 8 10 11 12 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }