PC-Compounds ::= { { id { id cid 53698854 }, 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 }, element { o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 13, 13, 22, 46, 22, 6, 7, 9, 23, 8, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 12, 35, 14, 15, 16, 36, 37, 38, 39, 40, 41, 17, 18, 19, 22, 20, 42, 21, 43, 21, 44, 45 }, order { single, single, double, single, single, double, 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, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 23, 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 }, conformers { { x { { -299, 10, -3 }, { -21696, 10, -4 }, { -2798, 10, -4 }, { -12898, 10, -4 }, { 24441, 10, -4 }, { 3916, 10, -3 }, { 19918, 10, -4 }, { 41726, 10, -4 }, { 22876, 10, -4 }, { 539, 10, -3 }, { 34731, 10, -4 }, { 26265, 10, -4 }, { -16373, 10, -4 }, { 22774, 10, -4 }, { 19601, 10, -4 }, { -2398, 10, -3 }, { -22058, 10, -4 }, { -33191, 10, -4 }, { -29347, 10, -4 }, { -40481, 10, -4 }, { -38559, 10, -4 }, { -12511, 10, -4 }, { 18067, 10, -4 }, { 42819, 10, -4 }, { 45401, 10, -4 }, { 21165, 10, -4 }, { 26363, 10, -4 }, { 39445, 10, -4 }, { 52502, 10, -4 }, { 26687, 10, -4 }, { 12377, 10, -4 }, { 28357, 10, -4 }, { 3053, 10, -4 }, { 3585, 10, -4 }, { 37002, 10, -4 }, { 28826, 10, -4 }, { 1223, 10, -3 }, { 23933, 10, -4 }, { 8716, 10, -4 }, { 22648, 10, -4 }, { 22257, 10, -4 }, { -34769, 10, -4 }, { -27988, 10, -4 }, { -47651, 10, -4 }, { -4424, 10, -3 }, { 362, 10, -3 } }, y { { -13242, 10, -4 }, { -26531, 10, -4 }, { 8222, 10, -4 }, { -11881, 10, -4 }, { -14082, 10, -4 }, { -9351, 10, -4 }, { -19763, 10, -4 }, { 3805, 10, -4 }, { -24436, 10, -4 }, { -24396, 10, -4 }, { 15532, 10, -4 }, { 24285, 10, -4 }, { -15725, 10, -4 }, { 22989, 10, -4 }, { 35835, 10, -4 }, { -3333, 10, -4 }, { 3634, 10, -4 }, { 1316, 10, -4 }, { 15252, 10, -4 }, { 12934, 10, -4 }, { 19901, 10, -4 }, { -966, 10, -4 }, { -5561, 10, -4 }, { -8077, 10, -4 }, { -17212, 10, -4 }, { -12004, 10, -4 }, { -28167, 10, -4 }, { 248, 10, -3 }, { 5859, 10, -4 }, { -20514, 10, -4 }, { -27007, 10, -4 }, { -33633, 10, -4 }, { -28189, 10, -4 }, { -32439, 10, -4 }, { 17034, 10, -4 }, { 29914, 10, -4 }, { 25562, 10, -4 }, { 1293, 10, -3 }, { 34684, 10, -4 }, { 36528, 10, -4 }, { 45262, 10, -4 }, { -4014, 10, -4 }, { 20776, 10, -4 }, { 16556, 10, -4 }, { 28943, 10, -4 }, { 5026, 10, -4 } }, z { { 7754, 10, -4 }, { 9595, 10, -4 }, { -19844, 10, -4 }, { -23088, 10, -4 }, { -3276, 10, -4 }, { -2876, 10, -4 }, { 10305, 10, -4 }, { 4618, 10, -4 }, { -14488, 10, -4 }, { 10536, 10, -4 }, { -1665, 10, -4 }, { 4085, 10, -4 }, { 7591, 10, -4 }, { 1868, 10, -3 }, { -283, 10, -3 }, { 4584, 10, -4 }, { -7345, 10, -4 }, { 13971, 10, -4 }, { -9888, 10, -4 }, { 11428, 10, -4 }, { -502, 10, -4 }, { -17345, 10, -4 }, { -5884, 10, -4 }, { -13156, 10, -4 }, { 157, 10, -3 }, { 17948, 10, -4 }, { 13154, 10, -4 }, { 15205, 10, -4 }, { 4197, 10, -4 }, { -23981, 10, -4 }, { -16161, 10, -4 }, { -12184, 10, -4 }, { 20556, 10, -4 }, { 3334, 10, -4 }, { -12216, 10, -4 }, { 24618, 10, -4 }, { 20237, 10, -4 }, { 22738, 10, -4 }, { -2585, 10, -4 }, { -13325, 10, -4 }, { 2058, 10, -4 }, { 23312, 10, -4 }, { -19152, 10, -4 }, { 18737, 10, -4 }, { -2484, 10, -4 }, { -26541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0333612600000001" }, { 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 { 518387, 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 { 40661, 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 { "10165383 225 17969236559203305846", "11221954 11 18264771133079940440", "11615756 256 18263084477900829664", "12633257 1 18260257556270019200", "12788726 201 17691133634785253990", "128993 33 18266171919357450840", "13402501 40 18334295331952746184", "14866123 147 14802891195886338603", "151778 21 18262531406267135752", "18219364 16 18187075135687283656", "18981168 100 18261656151760313059", "19930381 70 18263926536266759795", "20567600 299 18059852879079610328", "20645476 183 17203319005573087455", "21041028 32 17399224262329988130", "21475661 188 18336545993568696373", "23227448 37 18411702097314864291", "238 59 18053076687506338308", "35225 105 17479475863551925940", "3524813 1 18114185181451091774", "4409770 3 13598254230427632463", "474 4 18412818097153128616", "6287921 2 17971486331855990916" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42927, 10, -2 }, { 763, 10, -2 }, { 365, 10, -2 }, { 178, 10, -2 }, { 34, 10, -2 }, { 115, 10, -2 }, { 54, 10, -2 }, { 306, 10, -2 }, { -119, 10, -2 }, { -234, 10, -2 }, { -54, 10, -2 }, { 57, 10, -2 }, { -26, 10, -2 }, { 85, 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 { 868205, 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 { 2507, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 160, 194, 127, 115, 187, 108, 66, 93, 158, 62, 163, 95, 169, 14, 192, 90, 100, 208, 151, 168, 71, 162, 113, 155, 136, 4, 15, 32, 42, 11, 200, 139, 186, 49, 60, 188, 112, 61, 140, 202, 191, 176, 73, 180, 53, 6, 8, 128, 77, 102, 105, 165, 122, 161, 134, 45, 184, 209, 80, 144, 106, 16, 82, 83, 35, 199, 28, 10, 81, 56, 138, 103, 178, 183, 117, 126, 142, 109, 157, 3, 64, 132, 51, 201, 212, 37, 74, 154, 172, 89, 213, 33, 78, 182, 156, 69, 145, 211, 94, 210, 120, 40, 143, 75, 147, 153, 44, 185, 206, 130, 159, 31, 166, 203, 2, 72, 141, 118, 123, 114, 135, 205, 96, 67, 111, 54, 59, 101, 110, 26, 25, 20, 30, 104, 167, 171, 91, 13, 129, 5, 12, 99, 55, 146, 133, 7, 164, 207, 39, 41, 116, 121, 34, 197, 29, 9, 27, 36, 65, 175, 19, 97, 46, 57, 177, 38, 137, 174, 125, 52, 119, 149, 179, 193, 170, 150, 88, 92, 70, 198, 85, 214, 196, 131, 24, 23, 181, 58, 190, 47, 63, 107, 148, 76, 50, 98, 43, 68, 152, 21, 173, 48, 87, 86, 204, 195, 189, 124, 22, 79, 18, 17 } } } } }, 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 { "24", "1 -0.43", "10 0.28", "11 -0.29", "12 -0.28", "13 0.63", "14 0.14", "15 0.14", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "3 -0.65", "35 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.5", "8 0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 12 14 15 hydrophobe", "3 3 4 22 anion", "5 5 6 7 8 11 hydrophobe", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 22, 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 1 } } }