PC-Compounds ::= { { id { id cid 60167852 }, 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, 57, 58 }, element { n, 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, h, h, h, h, h, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 8, 9, 11, 10, 13, 39, 13, 17, 14, 18, 17, 22, 7, 8, 10, 30, 9, 31, 32, 33, 34, 35, 36, 37, 38, 12, 14, 16, 40, 15, 41, 22, 23, 18, 42, 19, 44, 21, 26, 21, 24, 25, 43, 27, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 29, 56, 28, 55, 29, 57, 58 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 30, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 43426, 10, -4 }, { 2859, 10, -4 }, { -20078, 10, -4 }, { 7925, 10, -3 }, { -35107, 10, -4 }, { 21363, 10, -4 }, { 26237, 10, -4 }, { 30973, 10, -4 }, { 41426, 10, -4 }, { 6763, 10, -4 }, { 55587, 10, -4 }, { 5675, 10, -3 }, { -9932, 10, -4 }, { 67036, 10, -4 }, { -11561, 10, -4 }, { 69148, 10, -4 }, { -3222, 10, -3 }, { 79989, 10, -4 }, { -43293, 10, -4 }, { -40038, 10, -4 }, { -47174, 10, -4 }, { -245, 10, -2 }, { -359, 10, -4 }, { -49199, 10, -4 }, { -33477, 10, -4 }, { -50174, 10, -4 }, { -57938, 10, -4 }, { -64821, 10, -4 }, { -60939, 10, -4 }, { 22967, 10, -4 }, { 22971, 10, -4 }, { 22661, 10, -4 }, { 27432, 10, -4 }, { 32114, 10, -4 }, { 45804, 10, -4 }, { 45607, 10, -4 }, { 5073, 10, -4 }, { 61, 10, -3 }, { 9167, 10, -4 }, { 48242, 10, -4 }, { 67047, 10, -4 }, { 70291, 10, -4 }, { -31828, 10, -4 }, { 89876, 10, -4 }, { -26902, 10, -4 }, { 7578, 10, -4 }, { 3777, 10, -4 }, { -3657, 10, -4 }, { -57277, 10, -4 }, { -53757, 10, -4 }, { -4347, 10, -3 }, { -40883, 10, -4 }, { -27589, 10, -4 }, { -26726, 10, -4 }, { -61167, 10, -4 }, { -47282, 10, -4 }, { -73203, 10, -4 }, { -66298, 10, -4 } }, y { { 8069, 10, -4 }, { -7682, 10, -4 }, { -3409, 10, -4 }, { 7794, 10, -4 }, { -21395, 10, -4 }, { 775, 10, -3 }, { 22191, 10, -4 }, { 507, 10, -4 }, { 20673, 10, -4 }, { 6162, 10, -4 }, { 378, 10, -3 }, { -8357, 10, -4 }, { -12299, 10, -4 }, { 11417, 10, -4 }, { -25712, 10, -4 }, { -12428, 10, -4 }, { -8561, 10, -4 }, { -4066, 10, -4 }, { 637, 10, -4 }, { 5551, 10, -4 }, { 7471, 10, -4 }, { -29733, 10, -4 }, { -35476, 10, -4 }, { -291, 10, -4 }, { 18527, 10, -4 }, { 2664, 10, -4 }, { 16331, 10, -4 }, { 18358, 10, -4 }, { 11525, 10, -4 }, { 3971, 10, -4 }, { 28177, 10, -4 }, { 27081, 10, -4 }, { 799, 10, -4 }, { -9925, 10, -4 }, { 29253, 10, -4 }, { 20012, 10, -4 }, { 9777, 10, -4 }, { 12271, 10, -4 }, { -14063, 10, -4 }, { -14876, 10, -4 }, { 20967, 10, -4 }, { -2184, 10, -3 }, { -1622, 10, -4 }, { -6781, 10, -4 }, { -4006, 10, -3 }, { -32113, 10, -4 }, { -36854, 10, -4 }, { -45293, 10, -4 }, { 6585, 10, -4 }, { -9669, 10, -4 }, { -2424, 10, -4 }, { 2621, 10, -3 }, { 1659, 10, -3 }, { 22667, 10, -4 }, { 21777, 10, -4 }, { -2579, 10, -4 }, { 25256, 10, -4 }, { 13104, 10, -4 } }, z { { 376, 10, -3 }, { 9192, 10, -4 }, { 674, 10, -3 }, { -402, 10, -3 }, { 1139, 10, -4 }, { 12049, 10, -4 }, { 11388, 10, -4 }, { 2539, 10, -4 }, { 1087, 10, -3 }, { 8196, 10, -4 }, { -1109, 10, -4 }, { -7793, 10, -4 }, { 6475, 10, -4 }, { 503, 10, -4 }, { 3663, 10, -4 }, { -12593, 10, -4 }, { 4019, 10, -4 }, { -10468, 10, -4 }, { 421, 10, -3 }, { -20312, 10, -4 }, { -7313, 10, -4 }, { 1045, 10, -4 }, { 3393, 10, -4 }, { -3121, 10, -3 }, { -25355, 10, -4 }, { 16172, 10, -4 }, { -6875, 10, -4 }, { 5087, 10, -4 }, { 16611, 10, -4 }, { 22249, 10, -4 }, { 19944, 10, -4 }, { 2239, 10, -4 }, { -7833, 10, -4 }, { 5693, 10, -4 }, { 566, 10, -3 }, { 20978, 10, -4 }, { -2021, 10, -4 }, { 14913, 10, -4 }, { 13922, 10, -4 }, { -9524, 10, -4 }, { 5649, 10, -4 }, { -17848, 10, -4 }, { -19297, 10, -4 }, { -14019, 10, -4 }, { -1276, 10, -4 }, { -3363, 10, -4 }, { 13436, 10, -4 }, { -182, 10, -4 }, { -33931, 10, -4 }, { -27843, 10, -4 }, { -40301, 10, -4 }, { -27819, 10, -4 }, { -34389, 10, -4 }, { -17781, 10, -4 }, { -15704, 10, -4 }, { 25251, 10, -4 }, { 5432, 10, -4 }, { 25925, 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 "039616AC00000007" }, { 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 { 1038367, 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 { 50888, 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 { "10 15 16153425026560851745", "10165383 225 18410296887759349825", "10369192 42 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 312, 10, 0 } } } } }, 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 { 7, 98, 201, 43, 228, 32, 185, 154, 233, 163, 108, 99, 195, 148, 128, 120, 64, 182, 153, 141, 117, 62, 119, 225, 3, 150, 122, 199, 97, 217, 44, 190, 27, 140, 208, 212, 167, 205, 57, 31, 69, 160, 42, 126, 29, 180, 172, 40, 166, 22, 220, 68, 121, 197, 51, 115, 213, 207, 136, 82, 89, 164, 203, 219, 37, 133, 189, 49, 15, 215, 100, 142, 178, 18, 86, 226, 149, 183, 28, 10, 88, 71, 5, 196, 87, 45, 60, 77, 143, 80, 192, 127, 198, 229, 135, 92, 101, 146, 145, 131, 70, 54, 159, 152, 161, 111, 223, 169, 125, 174, 26, 4, 204, 134, 47, 21, 206, 156, 130, 106, 118, 124, 227, 177, 16, 168, 123, 221, 210, 184, 110, 12, 191, 9, 65, 104, 230, 216, 202, 36, 25, 20, 224, 170, 2, 78, 79, 96, 73, 175, 194, 209, 33, 144, 157, 50, 222, 165, 55, 147, 138, 200, 53, 176, 114, 56, 35, 46, 14, 63, 59, 19, 112, 232, 1, 188, 67, 11, 109, 39, 151, 129, 193, 132, 214, 186, 85, 23, 139, 179, 158, 84, 58, 38, 211, 48, 103, 162, 187, 105, 76, 137, 94, 91, 218, 52, 30, 81, 102, 116, 72, 8, 171, 13, 74, 107, 6, 231, 155, 93, 41, 61, 173, 83, 113, 75, 95, 17, 66, 34, 181, 90, 24 } } } } }, 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 { "34", "1 -0.84", "10 0.37", "11 0.1", "12 -0.15", "13 0.41", "14 0.16", "15 -0.14", "16 -0.15", "17 0.62", "18 0.16", "2 -0.87", "20 0.14", "21 -0.14", "22 0.16", "23 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "39 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "44 0.15", "45 0.15", "5 -0.62", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "8 0.37", "9 0.37" } }, { 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 { "10", "1 1 cation", "1 2 donor", "1 4 acceptor", "3 2 3 13 cation", "3 20 24 25 hydrophobe", "3 3 5 17 cation", "5 1 6 7 8 9 rings", "6 19 21 26 27 28 29 rings", "6 3 5 13 15 17 22 rings", "6 4 11 12 14 16 18 rings" } } }, count { heavy-atom 29, 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 3 } } }