PC-Compounds ::= { { id { id cid 70691674 }, 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 { s, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 5, 6, 7, 13, 16, 17, 14, 33, 15, 34, 18, 16, 19, 20, 20, 21, 19, 24, 22, 23, 36, 22, 24, 45, 46, 15, 16, 27, 17, 28, 29, 18, 30, 31, 32, 21, 35, 22, 25, 26, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 30, parity clockwise, 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 { { 47976, 10, -4 }, { 20747, 10, -4 }, { 656, 10, -3 }, { 29302, 10, -4 }, { 41696, 10, -4 }, { 60893, 10, -4 }, { 37633, 10, -4 }, { -2375, 10, -4 }, { -13469, 10, -4 }, { -21052, 10, -4 }, { -4386, 10, -3 }, { -424, 10, -2 }, { 50574, 10, -4 }, { 14096, 10, -4 }, { 28543, 10, -4 }, { 9301, 10, -4 }, { 327, 10, -2 }, { 38248, 10, -4 }, { -15637, 10, -4 }, { -1582, 10, -4 }, { -22346, 10, -4 }, { -36248, 10, -4 }, { -58187, 10, -4 }, { -34536, 10, -4 }, { -63444, 10, -4 }, { -6313, 10, -3 }, { 13618, 10, -4 }, { 34706, 10, -4 }, { 5893, 10, -4 }, { 39852, 10, -4 }, { 30786, 10, -4 }, { 47153, 10, -4 }, { 10933, 10, -4 }, { 38682, 10, -4 }, { 7853, 10, -4 }, { -3881, 10, -3 }, { -61942, 10, -4 }, { -39797, 10, -4 }, { -74392, 10, -4 }, { -60343, 10, -4 }, { -5979, 10, -3 }, { -74069, 10, -4 }, { -5929, 10, -3 }, { -59824, 10, -4 }, { 42185, 10, -4 }, { 5796, 10, -3 } }, y { { 23657, 10, -4 }, { -801, 10, -3 }, { -32186, 10, -4 }, { -36054, 10, -4 }, { 9665, 10, -4 }, { 208, 10, -2 }, { 30164, 10, -4 }, { -5378, 10, -4 }, { 13582, 10, -4 }, { -20513, 10, -4 }, { 14508, 10, -4 }, { -8871, 10, -4 }, { 33125, 10, -4 }, { -20887, 10, -4 }, { -24208, 10, -4 }, { -14791, 10, -4 }, { -12442, 10, -4 }, { -734, 10, -4 }, { -8519, 10, -4 }, { 8002, 10, -4 }, { 337, 10, -3 }, { 2922, 10, -4 }, { 14618, 10, -4 }, { -19695, 10, -4 }, { 9046, 10, -4 }, { 28828, 10, -4 }, { -13473, 10, -4 }, { -25718, 10, -4 }, { -22338, 10, -4 }, { -15326, 10, -4 }, { 312, 10, -3 }, { -3808, 10, -4 }, { -36048, 10, -4 }, { -37571, 10, -4 }, { 13133, 10, -4 }, { 22972, 10, -4 }, { 8458, 10, -4 }, { -28962, 10, -4 }, { 9283, 10, -4 }, { -1339, 10, -4 }, { 14872, 10, -4 }, { 29144, 10, -4 }, { 32751, 10, -4 }, { 35606, 10, -4 }, { 36349, 10, -4 }, { 29934, 10, -4 } }, z { { -1428, 10, -4 }, { 10129, 10, -4 }, { -12501, 10, -4 }, { 2501, 10, -4 }, { 4306, 10, -4 }, { -7402, 10, -4 }, { -9265, 10, -4 }, { 2769, 10, -4 }, { -1025, 10, -4 }, { 6251, 10, -4 }, { -729, 10, -4 }, { 416, 10, -3 }, { 12628, 10, -4 }, { -858, 10, -3 }, { -5416, 10, -4 }, { 4552, 10, -4 }, { 3321, 10, -4 }, { -4677, 10, -4 }, { 3646, 10, -4 }, { -49, 10, -4 }, { 1263, 10, -4 }, { 1584, 10, -4 }, { -519, 10, -4 }, { 6302, 10, -4 }, { -1368, 10, -3 }, { 186, 10, -3 }, { -16649, 10, -4 }, { -14324, 10, -4 }, { 11742, 10, -4 }, { 11109, 10, -4 }, { -11705, 10, -4 }, { -1026, 10, -3 }, { -2028, 10, -3 }, { 4571, 10, -4 }, { -131, 10, -3 }, { -3121, 10, -4 }, { 7749, 10, -4 }, { 8331, 10, -4 }, { -13885, 10, -4 }, { -15232, 10, -4 }, { -22216, 10, -4 }, { 2254, 10, -4 }, { 11343, 10, -4 }, { -6092, 10, -4 }, { 17621, 10, -4 }, { 19028, 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 "0436AB5A00000001" }, { 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 { 532557, 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 { 86906, 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 { "10835480 77 18408038494812305245", "10906281 52 18341622486346470409", "12403259 118 18264197170914891850", "12422481 6 17603859035551426212", "14528608 73 18343581845609718469", "14790565 3 18194406821156103536", "15375358 24 18339362964123934843", "15840311 113 18193000323242743373", "15961568 22 18114181938593294996", "17980427 23 17749955582108152398", "18335252 114 18341609296660303108", "19427546 62 18411418384475991767", "20715895 44 18409728422081703912", "21033648 144 18260823791963132069", "21304253 335 18187653500447239869", "21315764 268 18116148862264076469", "21859007 373 17024854975635276781", "23559900 14 18338799992342450602", "2838139 119 18269552913718632892", "3298306 158 18270119140341964168", "3472631 163 18260827090323947831", "34797466 226 17989495112816885469", "34934 24 18408321090385057395", "5104073 3 18113621170772722003", "550186 72 18050850219652494197", "59755656 215 18408608045935723708", "6327066 14 18266458883835460140", "67856867 119 18409162199922534850", "9981440 41 18190463942626243642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47382, 10, -2 }, { 1451, 10, -2 }, { 405, 10, -2 }, { 96, 10, -2 }, { 951, 10, -2 }, { 26, 10, -2 }, { 12, 10, -2 }, { 1441, 10, -2 }, { 157, 10, -2 }, { -457, 10, -2 }, { 16, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { 72, 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 { 988832, 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 { 272, 10, 0 } } } } }, 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, 60, 79, 136, 218, 163, 153, 176, 196, 131, 58, 205, 167, 214, 178, 192, 177, 66, 127, 152, 188, 197, 232, 154, 159, 190, 200, 212, 29, 179, 208, 211, 13, 133, 109, 233, 187, 227, 49, 108, 103, 180, 134, 207, 146, 224, 110, 59, 82, 130, 93, 52, 135, 222, 191, 137, 83, 201, 156, 7, 33, 164, 168, 223, 157, 169, 165, 185, 234, 100, 73, 226, 72, 219, 126, 69, 114, 210, 53, 194, 143, 172, 225, 175, 235, 206, 203, 220, 202, 80, 141, 121, 229, 97, 128, 193, 56, 171, 87, 215, 31, 140, 170, 231, 113, 184, 9, 95, 161, 213, 91, 34, 151, 119, 21, 160, 37, 84, 199, 236, 132, 217, 88, 101, 149, 144, 71, 50, 104, 30, 230, 216, 150, 112, 92, 183, 181, 158, 20, 209, 94, 26, 41, 147, 98, 42, 28, 74, 4, 162, 99, 145, 139, 142, 148, 198, 76, 106, 189, 155, 174, 2, 65, 47, 129, 44, 124, 195, 123, 125, 32, 70, 75, 138, 102, 182, 116, 81, 117, 22, 3, 63, 90, 16, 105, 221, 38, 85, 96, 77, 173, 186, 36, 228, 68, 122, 111, 12, 14, 48, 62, 204, 46, 107, 11, 166, 51, 27, 64, 40, 18, 120, 35, 67, 6, 86, 54, 25, 45, 43, 24, 8, 115, 57, 89, 23, 55, 39, 19, 61, 5, 118, 15, 17, 78, 10 } } } } }, 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 { "31", "1 1.62", "10 -0.57", "11 -0.87", "12 -0.62", "13 -0.98", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.37", "24 0.47", "3 -0.68", "33 0.4", "34 0.4", "35 0.15", "36 0.4", "38 0.15", "4 -0.68", "45 0.42", "46 0.42", "5 -0.46", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.57" } }, { 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 { "17", "1 11 cation", "1 11 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 12 24 cation", "3 23 25 26 hydrophobe", "3 8 10 19 cation", "3 8 9 20 cation", "5 2 14 15 16 17 rings", "5 8 9 19 20 21 rings", "6 10 12 19 21 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }