PC-Compounds ::= { { id { id cid 60566628 }, 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 }, element { f, f, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 30, 30, 15, 22, 30, 24, 31, 8, 9, 12, 15, 16, 40, 18, 10, 18, 12, 13, 14, 32, 15, 33, 34, 35, 36, 37, 38, 39, 17, 41, 42, 19, 20, 21, 22, 43, 23, 44, 25, 26, 24, 24, 45, 27, 46, 28, 47, 29, 48, 29, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 11, bottom 15, below 33, 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 }, conformers { { x { { -29639, 10, -4 }, { -36545, 10, -4 }, { 27993, 10, -4 }, { -34114, 10, -4 }, { -39246, 10, -4 }, { 27723, 10, -4 }, { 17508, 10, -4 }, { 16243, 10, -4 }, { 31203, 10, -4 }, { 21445, 10, -4 }, { 47161, 10, -4 }, { 36309, 10, -4 }, { 59127, 10, -4 }, { 41638, 10, -4 }, { 27065, 10, -4 }, { 7546, 10, -4 }, { -4898, 10, -4 }, { 12675, 10, -4 }, { -13877, 10, -4 }, { -7473, 10, -4 }, { 714, 10, -4 }, { -25429, 10, -4 }, { -19025, 10, -4 }, { -28004, 10, -4 }, { -2298, 10, -4 }, { -7917, 10, -4 }, { -13941, 10, -4 }, { -19559, 10, -4 }, { -22572, 10, -4 }, { -28687, 10, -4 }, { -41126, 10, -4 }, { 50927, 10, -4 }, { 40967, 10, -4 }, { 66981, 10, -4 }, { 63448, 10, -4 }, { 56273, 10, -4 }, { 49144, 10, -4 }, { 32734, 10, -4 }, { 3914, 10, -3 }, { 17382, 10, -4 }, { 5146, 10, -4 }, { 11821, 10, -4 }, { -11724, 10, -4 }, { -547, 10, -4 }, { -20366, 10, -4 }, { 4228, 10, -4 }, { -5894, 10, -4 }, { -16292, 10, -4 }, { -2629, 10, -3 }, { -31642, 10, -4 }, { -18414, 10, -4 }, { -50546, 10, -4 }, { -42228, 10, -4 }, { -33239, 10, -4 } }, y { { 1707, 10, -4 }, { 16695, 10, -4 }, { -27175, 10, -4 }, { -4414, 10, -4 }, { -16163, 10, -4 }, { 5871, 10, -4 }, { -19275, 10, -4 }, { 6697, 10, -4 }, { 1676, 10, -3 }, { 25459, 10, -4 }, { -6685, 10, -4 }, { -6704, 10, -4 }, { 2096, 10, -4 }, { -1537, 10, -4 }, { -18911, 10, -4 }, { -29693, 10, -4 }, { -26091, 10, -4 }, { 19148, 10, -4 }, { -16838, 10, -4 }, { -31986, 10, -4 }, { 25443, 10, -4 }, { -13477, 10, -4 }, { -28625, 10, -4 }, { -19369, 10, -4 }, { 38502, 10, -4 }, { 18517, 10, -4 }, { 44636, 10, -4 }, { 24651, 10, -4 }, { 3771, 10, -3 }, { 5689, 10, -4 }, { -22638, 10, -4 }, { -16891, 10, -4 }, { -7006, 10, -4 }, { 1572, 10, -4 }, { -1319, 10, -4 }, { 126, 10, -2 }, { -2809, 10, -4 }, { -7102, 10, -4 }, { 9118, 10, -4 }, { -12049, 10, -4 }, { -31269, 10, -4 }, { -39079, 10, -4 }, { -12622, 10, -4 }, { -39195, 10, -4 }, { -33589, 10, -4 }, { 44154, 10, -4 }, { 8327, 10, -4 }, { 54803, 10, -4 }, { 19249, 10, -4 }, { 42481, 10, -4 }, { 8628, 10, -4 }, { -18916, 10, -4 }, { -33473, 10, -4 }, { -19985, 10, -4 } }, z { { 31227, 10, -4 }, { 17066, 10, -4 }, { -5894, 10, -4 }, { 9893, 10, -4 }, { -14769, 10, -4 }, { 4382, 10, -4 }, { 13217, 10, -4 }, { -249, 10, -3 }, { 11379, 10, -4 }, { 9073, 10, -4 }, { -6903, 10, -4 }, { 426, 10, -3 }, { -293, 10, -3 }, { -20273, 10, -4 }, { 3164, 10, -4 }, { 13925, 10, -4 }, { 6336, 10, -4 }, { 761, 10, -4 }, { 11657, 10, -4 }, { -6042, 10, -4 }, { -3997, 10, -4 }, { 4601, 10, -4 }, { -13099, 10, -4 }, { -7777, 10, -4 }, { -131, 10, -4 }, { -12488, 10, -4 }, { -4755, 10, -4 }, { -17113, 10, -4 }, { -13247, 10, -4 }, { 18304, 10, -4 }, { -27339, 10, -4 }, { -833, 10, -3 }, { 14199, 10, -4 }, { -10549, 10, -4 }, { 6535, 10, -4 }, { -1782, 10, -4 }, { -28157, 10, -4 }, { -23355, 10, -4 }, { -1992, 10, -3 }, { 20355, 10, -4 }, { 24503, 10, -4 }, { 10208, 10, -4 }, { 21436, 10, -4 }, { -10306, 10, -4 }, { -22647, 10, -4 }, { 6477, 10, -4 }, { -15694, 10, -4 }, { -1743, 10, -4 }, { -23708, 10, -4 }, { -16841, 10, -4 }, { 15909, 10, -4 }, { -31502, 10, -4 }, { -26175, 10, -4 }, { -34462, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C2C6400000001" }, { 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 { 801817, 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 { 45675, 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 { "10871710 139 18409729530536668207", "11014199 57 18051139386567823138", "11370993 70 16461618475049474213", "12156800 1 15671165074136321573", "12553582 1 18262522605783564076", "12788726 201 18261661628286908614", "13122387 1 17544468661441730309", "13636023 20 17765109090476212207", "14363568 33 17611770172010527972", "15420108 30 17985278374377254081", "161222 619 17186738112887273521", "20764821 26 18335966606638016972", "21197605 99 17975700481438398705", "238 59 17257644522128479801", "25265897 201 17272328740731379943", "35225 105 18127418843178840957", "57527358 35 16414650379031795082", "57527585 103 17318452372848217298", "7226269 152 18042120024767221882" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5809, 10, -1 }, { 82, 10, -1 }, { 557, 10, -2 }, { 209, 10, -2 }, { 772, 10, -2 }, { 396, 10, -2 }, { 16, 10, -2 }, { -223, 10, -2 }, { -205, 10, -2 }, { -357, 10, -2 }, { -117, 10, -2 }, { -223, 10, -2 }, { -53, 10, -2 }, { -69, 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 { 1231554, 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 { 3262, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 129, 181, 131, 172, 153, 158, 184, 124, 152, 191, 44, 18, 73, 7, 67, 160, 28, 70, 143, 112, 17, 118, 200, 140, 93, 76, 201, 45, 86, 80, 58, 50, 90, 46, 43, 87, 78, 196, 113, 163, 128, 170, 188, 31, 114, 40, 164, 110, 42, 155, 127, 75, 71, 34, 166, 101, 142, 192, 48, 60, 116, 132, 106, 121, 119, 182, 203, 25, 144, 41, 189, 16, 15, 199, 133, 123, 66, 38, 141, 89, 149, 27, 11, 95, 148, 117, 102, 96, 177, 157, 185, 187, 72, 22, 134, 21, 94, 54, 168, 150, 13, 61, 64, 108, 47, 169, 146, 97, 202, 173, 57, 35, 52, 138, 145, 167, 159, 130, 19, 183, 85, 161, 180, 30, 33, 139, 32, 82, 88, 69, 175, 126, 36, 84, 83, 77, 79, 39, 198, 81, 190, 65, 24, 6, 179, 194, 165, 29, 122, 92, 109, 115, 197, 105, 2, 156, 91, 23, 4, 176, 14, 62, 53, 63, 147, 120, 137, 37, 154, 104, 10, 99, 5, 186, 100, 74, 125, 3, 136, 178, 55, 151, 9, 103, 162, 12, 98, 195, 171, 107, 56, 111, 51, 193, 135, 174, 49, 59, 8, 26, 20, 68 } } } } }, 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 { "37", "1 -0.34", "10 -0.23", "12 0.32", "15 0.57", "16 0.44", "17 -0.14", "18 0.46", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.05", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.96", "31 0.28", "4 -0.36", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 0.58", "7 -0.73", "8 -0.71", "9 -0.42" } }, { 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 { 1, 10, 1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 11 13 14 hydrophobe", "3 8 10 18 cation", "5 6 8 9 10 18 rings", "6 17 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 2 } } }