PC-Compounds ::= { { id { id cid 60167842 }, 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 }, element { f, f, f, f, f, f, 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, c, c, c, c, c, c, 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, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 37 }, aid2 { 36, 36, 36, 38, 38, 38, 11, 13, 41, 13, 17, 15, 17, 35, 37, 12, 39, 40, 18, 19, 14, 15, 24, 25, 21, 22, 23, 20, 21, 42, 22, 43, 26, 29, 44, 45, 31, 32, 28, 46, 30, 47, 27, 48, 33, 36, 30, 49, 34, 50, 51, 35, 52, 37, 53, 34, 54, 55, 38, 56 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 1972, 10, -3 }, { 2002, 10, -3 }, { 17565, 10, -4 }, { 6213, 10, -3 }, { 70036, 10, -4 }, { 50692, 10, -4 }, { -30197, 10, -4 }, { -26546, 10, -4 }, { -42371, 10, -4 }, { 58743, 10, -4 }, { -2069, 10, -3 }, { -6697, 10, -4 }, { -34506, 10, -4 }, { -46466, 10, -4 }, { -50087, 10, -4 }, { 19267, 10, -4 }, { -31022, 10, -4 }, { -2026, 10, -4 }, { 1614, 10, -4 }, { -22815, 10, -4 }, { 10955, 10, -4 }, { 14596, 10, -4 }, { 32734, 10, -4 }, { -54612, 10, -4 }, { -61994, 10, -4 }, { -8987, 10, -4 }, { -104, 10, -3 }, { -66457, 10, -4 }, { -28696, 10, -4 }, { -70149, 10, -4 }, { 38798, 10, -4 }, { 39661, 10, -4 }, { -6919, 10, -4 }, { -20748, 10, -4 }, { 517, 10, -2 }, { 1375, 10, -3 }, { 52523, 10, -4 }, { 58519, 10, -4 }, { -22765, 10, -4 }, { -21594, 10, -4 }, { -31964, 10, -4 }, { -8385, 10, -4 }, { -1871, 10, -4 }, { 14062, 10, -4 }, { 20803, 10, -4 }, { -52091, 10, -4 }, { -65111, 10, -4 }, { -4173, 10, -4 }, { -72789, 10, -4 }, { -39451, 10, -4 }, { -79383, 10, -4 }, { 33665, 10, -4 }, { 35643, 10, -4 }, { -91, 10, -3 }, { -25327, 10, -4 }, { 5838, 10, -3 } }, y { { 24382, 10, -4 }, { 42639, 10, -4 }, { 2336, 10, -3 }, { 8105, 10, -4 }, { 6673, 10, -4 }, { 15994, 10, -4 }, { -23906, 10, -4 }, { -1118, 10, -4 }, { 11472, 10, -4 }, { -18648, 10, -4 }, { -24169, 10, -4 }, { -23194, 10, -4 }, { -11869, 10, -4 }, { -11733, 10, -4 }, { 541, 10, -4 }, { -2139, 10, -3 }, { 10049, 10, -4 }, { -32757, 10, -4 }, { -12729, 10, -4 }, { 21797, 10, -4 }, { -31855, 10, -4 }, { -11826, 10, -4 }, { -2045, 10, -3 }, { -23097, 10, -4 }, { 1068, 10, -4 }, { 20531, 10, -4 }, { 31916, 10, -4 }, { -22286, 10, -4 }, { 34446, 10, -4 }, { -10188, 10, -4 }, { -8026, 10, -4 }, { -31976, 10, -4 }, { 44565, 10, -4 }, { 45829, 10, -4 }, { -7669, 10, -4 }, { 30576, 10, -4 }, { -30547, 10, -4 }, { 5491, 10, -4 }, { -16299, 10, -4 }, { -3365, 10, -3 }, { -32534, 10, -4 }, { -40967, 10, -4 }, { -5243, 10, -4 }, { -39366, 10, -4 }, { -3683, 10, -4 }, { -32679, 10, -4 }, { 10419, 10, -4 }, { 10793, 10, -4 }, { -31033, 10, -4 }, { 35766, 10, -4 }, { -9467, 10, -4 }, { 1233, 10, -4 }, { -41981, 10, -4 }, { 53558, 10, -4 }, { 55678, 10, -4 }, { -39227, 10, -4 } }, z { { 5672, 10, -4 }, { -6133, 10, -4 }, { -15884, 10, -4 }, { 21184, 10, -4 }, { 104, 10, -3 }, { 4459, 10, -4 }, { -10034, 10, -4 }, { -5446, 10, -4 }, { 7659, 10, -4 }, { 10088, 10, -4 }, { -20666, 10, -4 }, { -15251, 10, -4 }, { -3922, 10, -4 }, { 32, 10, -2 }, { 8985, 10, -4 }, { -5209, 10, -4 }, { 517, 10, -4 }, { -6233, 10, -4 }, { -19247, 10, -4 }, { -861, 10, -4 }, { -1213, 10, -4 }, { -14226, 10, -4 }, { 3, 10, -4 }, { 4651, 10, -4 }, { 16191, 10, -4 }, { -2183, 10, -4 }, { -3521, 10, -4 }, { 11905, 10, -4 }, { -876, 10, -4 }, { 17681, 10, -4 }, { 1494, 10, -4 }, { 3548, 10, -4 }, { -3534, 10, -4 }, { -2212, 10, -4 }, { 6534, 10, -4 }, { -4934, 10, -4 }, { 8498, 10, -4 }, { 8278, 10, -4 }, { -28024, 10, -4 }, { -26109, 10, -4 }, { -5013, 10, -4 }, { -3027, 10, -4 }, { -26314, 10, -4 }, { 5997, 10, -4 }, { -17858, 10, -4 }, { 203, 10, -4 }, { 20808, 10, -4 }, { -1982, 10, -4 }, { 13034, 10, -4 }, { 32, 10, -4 }, { 23355, 10, -4 }, { -862, 10, -4 }, { 2377, 10, -4 }, { -4567, 10, -4 }, { -2247, 10, -4 }, { 11343, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616A200000001" }, { 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 { 115015, 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 { 45845, 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 { "10190108 129 18410012148670914362", "10256941 240 16959283262892398269", "10939801 23 18339646762799375820", "11828422 8 13827074906108664465", "11828532 37 17387714901576363075", "12422481 6 18273214196833162363", "12677640 9 17763176243308084246", "13111901 25 18268155429427201045", "13947930 73 17532382052657394611", "14020679 6 18042403698018726082", "14394314 77 18197218254992524137", "14840074 17 18343303677652155082", "14950920 106 17824530873454798402", "15183329 4 9943811075352663419", "15264996 154 18189071917977073934", "15274700 259 17895181162346495653", "15320467 1 18410570725651289514", "15406563 185 17627808727310060420", "15406563 190 18336809928131378424", "15419008 145 18264476301320091874", "15685185 35 17390812299152558076", "16110190 28 18343302569751325739", "16120349 306 17912367833830211777", "18393751 57 18060143107574781359", "19301679 30 18335432292012579169", "19319366 153 17829066629117030173", "19611394 137 18188502392054481627", "21133410 52 18055348304136435375", "24771293 8 18131638855718122795", "25019877 29 17132114646002892231", "354706 109 17761743223301355072", "392239 28 18336555988374429763", "437795 96 18049156674966195045", "44880168 125 17489588918475816518", "469060 322 18195549020711553683", "474144 1 18115045072664231996", "50677037 204 18199166551284550666", "6036956 94 18337386045921870125", "9961470 85 17839166751856850337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71846, 10, -2 }, { 156, 10, -1 }, { 603, 10, -2 }, { 149, 10, -2 }, { 407, 10, -2 }, { 609, 10, -2 }, { -15, 10, -2 }, { -796, 10, -2 }, { 1126, 10, -2 }, { -1, 10, -1 }, { -124, 10, -2 }, { -34, 10, -2 }, { -72, 10, -2 }, { 26, 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 { 1611442, 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 { 3798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 65, 118, 62, 121, 72, 127, 56, 69, 94, 87, 85, 114, 63, 11, 86, 122, 21, 59, 60, 52, 103, 104, 57, 124, 95, 48, 88, 116, 34, 79, 25, 81, 123, 33, 23, 112, 77, 102, 5, 50, 108, 66, 7, 101, 128, 51, 129, 97, 43, 100, 45, 110, 36, 76, 111, 74, 9, 55, 83, 54, 31, 130, 82, 92, 44, 27, 47, 70, 106, 32, 39, 93, 90, 113, 41, 15, 71, 30, 109, 8, 61, 105, 107, 75, 96, 68, 99, 119, 4, 16, 80, 53, 14, 89, 10, 6, 46, 91, 78, 3, 98, 19, 29, 37, 58, 126, 28, 84, 117, 40, 49, 120, 125, 42, 26, 12, 17, 38, 64, 24, 115, 67, 73, 35, 2, 20, 13, 22 } } } } }, 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 { "50", "1 -0.34", "10 -0.62", "11 0.51", "12 -0.14", "13 0.41", "15 0.31", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.34", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.17", "36 1.16", "37 0.16", "38 1.16", "4 -0.34", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.34", "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 { 7, 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 10 acceptor", "1 7 donor", "3 7 8 13 cation", "3 8 9 17 cation", "6 10 23 31 32 35 37 rings", "6 12 16 18 19 21 22 rings", "6 14 15 24 25 28 30 rings", "6 20 26 27 29 33 34 rings", "6 8 9 13 14 15 17 rings" } } }, count { heavy-atom 38, 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 } } }