PC-Compounds ::= { { id { id cid 60167887 }, 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 { 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 14, 17, 43, 11, 17, 11, 25, 27, 29, 6, 8, 9, 30, 7, 10, 11, 12, 31, 32, 33, 34, 35, 36, 13, 37, 16, 38, 16, 41, 15, 39, 40, 19, 20, 42, 23, 21, 22, 24, 21, 44, 22, 45, 46, 47, 25, 48, 26, 27, 49, 28, 50, 51, 29, 52, 53 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 10025, 10, -4 }, { 21804, 10, -4 }, { 3827, 10, -3 }, { -65628, 10, -4 }, { 1612, 10, -3 }, { 26776, 10, -4 }, { 33872, 10, -4 }, { 2285, 10, -4 }, { 19511, 10, -4 }, { 29569, 10, -4 }, { 31172, 10, -4 }, { 43759, 10, -4 }, { 39458, 10, -4 }, { 2333, 10, -4 }, { -9336, 10, -4 }, { 46553, 10, -4 }, { 19511, 10, -4 }, { -31164, 10, -4 }, { -10688, 10, -4 }, { -18899, 10, -4 }, { -21602, 10, -4 }, { -29813, 10, -4 }, { 26103, 10, -4 }, { -42489, 10, -4 }, { 35471, 10, -4 }, { -41486, 10, -4 }, { -54671, 10, -4 }, { -52541, 10, -4 }, { -64273, 10, -4 }, { 14922, 10, -4 }, { 1789, 10, -4 }, { -106, 10, -4 }, { -5502, 10, -4 }, { 19897, 10, -4 }, { 11961, 10, -4 }, { 29226, 10, -4 }, { 24185, 10, -4 }, { 49385, 10, -4 }, { 8708, 10, -4 }, { -1444, 10, -4 }, { 41633, 10, -4 }, { 5425, 10, -3 }, { 7153, 10, -4 }, { -3335, 10, -4 }, { -1798, 10, -3 }, { -22394, 10, -4 }, { -36878, 10, -4 }, { 24184, 10, -4 }, { 41156, 10, -4 }, { -32227, 10, -4 }, { -56445, 10, -4 }, { -51977, 10, -4 }, { -73176, 10, -4 } }, y { { -33506, 10, -4 }, { -13135, 10, -4 }, { -8769, 10, -4 }, { 4544, 10, -4 }, { 17955, 10, -4 }, { 18617, 10, -4 }, { 7263, 10, -4 }, { 21891, 10, -4 }, { 2649, 10, -3 }, { 30953, 10, -4 }, { -5587, 10, -4 }, { 8244, 10, -4 }, { 31937, 10, -4 }, { -3021, 10, -3 }, { -21595, 10, -4 }, { 20582, 10, -4 }, { -25099, 10, -4 }, { -5479, 10, -4 }, { -9004, 10, -4 }, { -26129, 10, -4 }, { -946, 10, -4 }, { -18072, 10, -4 }, { -29536, 10, -4 }, { 288, 10, -3 }, { -20865, 10, -4 }, { 16746, 10, -4 }, { -268, 10, -3 }, { 24518, 10, -4 }, { 1799, 10, -3 }, { 7746, 10, -4 }, { 32509, 10, -4 }, { 16116, 10, -4 }, { 19969, 10, -4 }, { 37181, 10, -4 }, { 25092, 10, -4 }, { 23609, 10, -4 }, { 39946, 10, -4 }, { -506, 10, -4 }, { -25659, 10, -4 }, { -39504, 10, -4 }, { 41541, 10, -4 }, { 21348, 10, -4 }, { -41627, 10, -4 }, { -5357, 10, -4 }, { -35916, 10, -4 }, { 8674, 10, -4 }, { -21895, 10, -4 }, { -39161, 10, -4 }, { -23482, 10, -4 }, { 21894, 10, -4 }, { -13387, 10, -4 }, { 35344, 10, -4 }, { 23596, 10, -4 } }, z { { 2306, 10, -4 }, { 2553, 10, -4 }, { -14493, 10, -4 }, { -5997, 10, -4 }, { -11975, 10, -4 }, { -1507, 10, -4 }, { 2401, 10, -4 }, { -65, 10, -2 }, { -24324, 10, -4 }, { 4372, 10, -4 }, { -3499, 10, -4 }, { 12191, 10, -4 }, { 14161, 10, -4 }, { 14111, 10, -4 }, { 10649, 10, -4 }, { 1807, 10, -3 }, { -3248, 10, -4 }, { 4167, 10, -4 }, { 16496, 10, -4 }, { 1562, 10, -4 }, { 13256, 10, -4 }, { -1678, 10, -4 }, { -14531, 10, -4 }, { 808, 10, -4 }, { -19773, 10, -4 }, { 1049, 10, -4 }, { -275, 10, -3 }, { -2228, 10, -4 }, { -565, 10, -3 }, { -15744, 10, -4 }, { -3855, 10, -4 }, { 2473, 10, -4 }, { -1396, 10, -3 }, { -21976, 10, -4 }, { -32139, 10, -4 }, { -28492, 10, -4 }, { 1513, 10, -4 }, { 15362, 10, -4 }, { 21793, 10, -4 }, { 18555, 10, -4 }, { 18742, 10, -4 }, { 25693, 10, -4 }, { -3053, 10, -4 }, { 2362, 10, -3 }, { -3075, 10, -4 }, { 18246, 10, -4 }, { -8995, 10, -4 }, { -1911, 10, -3 }, { -28633, 10, -4 }, { 3457, 10, -4 }, { -2939, 10, -4 }, { -2172, 10, -4 }, { -8305, 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 "039616CF00000001" }, { 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 { 1017632, 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 { 45813, 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 { "10439779 11 18265044748097889578", "10673678 19 18271808965903193881", "10675989 125 18342458136263583969", "11370993 70 18269552904669658792", "11966995 178 18194686965642745765", "12156800 1 16468042775282554030", "12422481 6 18115848776803831760", "12633257 1 17386277817691482468", "12925494 130 18118405043519974969", "13150687 139 12174184801275667746", "13402501 40 18334014960719060932", "13533116 47 18201443545418826357", "13726171 33 17025474150752674172", "14068700 675 17629765578549134882", "14251764 38 18191305090036924339", "14468879 13 18261961867865018475", "15001296 14 18336826382425272089", "15210252 30 17532676575707197022", "15238133 3 17530686519880270866", "17093844 170 18408324372014423612", "20511986 3 17774987012745779541", "20715895 44 18410566293081347841", "20764821 26 17821723974686676375", "20775438 99 18271228487629991279", "21475661 188 18334858337440010010", "21860390 5 18340494369698641310", "22149856 69 18195832824251888931", "22749437 52 18195536023982136546", "23227448 37 18410013277830958559", "23559900 14 18273217469508837482", "238918 7 18263906826746604420", "3388396 114 17418102030996874896", "34797466 226 18131349679617357903", "376196 1 18270394031270947650", "4403749 210 17768798012465582968", "44317340 157 18271812294297399123", "508180 173 18050582750015516306", "508706 21 18188495786415300479", "513532 50 18411981321728887286", "53794403 172 18115040713346467717", "550186 83 16950283975162445492", "6036956 94 17326326031713072181", "6328613 192 18043815501772995204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57688, 10, -2 }, { 1253, 10, -2 }, { 457, 10, -2 }, { 172, 10, -2 }, { 1804, 10, -2 }, { 8, 10, -1 }, { -33, 10, -2 }, { -854, 10, -2 }, { -74, 10, -2 }, { -315, 10, -2 }, { -21, 10, -2 }, { -208, 10, -2 }, { -2, 10, -1 }, { 252, 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 { 1265034, 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 { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 193, 110, 71, 195, 121, 84, 103, 30, 86, 37, 214, 218, 69, 72, 182, 16, 111, 61, 73, 199, 48, 76, 28, 151, 153, 114, 159, 168, 130, 145, 136, 106, 203, 152, 27, 94, 209, 93, 64, 171, 105, 126, 14, 54, 85, 201, 78, 180, 216, 104, 210, 7, 142, 135, 39, 217, 186, 92, 123, 51, 188, 107, 169, 190, 9, 42, 101, 212, 131, 154, 191, 66, 24, 62, 53, 8, 33, 197, 134, 202, 147, 83, 150, 160, 38, 23, 215, 140, 36, 32, 176, 79, 95, 52, 165, 12, 161, 47, 189, 108, 179, 124, 156, 118, 198, 75, 196, 163, 115, 17, 213, 58, 99, 192, 167, 45, 6, 90, 19, 132, 204, 219, 70, 184, 143, 146, 155, 137, 116, 129, 133, 3, 172, 157, 173, 18, 20, 65, 82, 25, 50, 170, 29, 162, 119, 43, 158, 11, 97, 149, 174, 44, 141, 205, 2, 56, 63, 5, 102, 166, 207, 21, 4, 34, 77, 31, 74, 117, 10, 49, 35, 148, 206, 81, 60, 113, 88, 46, 178, 144, 100, 87, 22, 91, 177, 55, 96, 164, 183, 13, 128, 122, 67, 200, 138, 109, 127, 112, 211, 185, 40, 120, 26, 181, 194, 15, 139, 89, 57, 125, 175, 208, 187, 59, 68, 80, 41, 98 } } } } }, 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 { "39", "1 -0.87", "10 -0.15", "11 0.62", "12 -0.15", "13 -0.15", "14 0.51", "15 -0.14", "16 -0.15", "17 0.41", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.16", "26 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.62", "37 0.15", "38 0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -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 { 6, 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 1 donor", "1 4 acceptor", "3 1 2 17 cation", "3 2 3 11 cation", "3 5 8 9 hydrophobe", "6 15 18 19 20 21 22 rings", "6 2 3 11 17 23 25 rings", "6 4 24 26 27 28 29 rings", "6 6 7 10 12 13 16 rings" } } }, count { heavy-atom 29, 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 } } }