PC-Compounds ::= { { id { id cid 71171259 }, 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 }, element { s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 21, 10, 13, 11, 29, 12, 30, 18, 39, 10, 15, 17, 16, 17, 15, 20, 32, 19, 20, 11, 22, 12, 23, 13, 24, 14, 25, 26, 27, 16, 18, 28, 19, 31, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 6, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 19, below 31, 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 }, conformers { { x { { 48184, 10, -4 }, { 19998, 10, -4 }, { 19739, 10, -4 }, { 2001, 10, -3 }, { -4411, 10, -3 }, { -3607, 10, -4 }, { -18279, 10, -4 }, { -17832, 10, -4 }, { -42266, 10, -4 }, { 9826, 10, -4 }, { 14503, 10, -4 }, { 25597, 10, -4 }, { 30974, 10, -4 }, { 42341, 10, -4 }, { -15952, 10, -4 }, { -2488, 10, -3 }, { -5525, 10, -4 }, { -39648, 10, -4 }, { -45258, 10, -4 }, { -30164, 10, -4 }, { 56349, 10, -4 }, { 867, 10, -3 }, { 6458, 10, -4 }, { 33289, 10, -4 }, { 34132, 10, -4 }, { 38916, 10, -4 }, { 50728, 10, -4 }, { 264, 10, -3 }, { 12403, 10, -4 }, { 27308, 10, -4 }, { -43868, 10, -4 }, { -9765, 10, -4 }, { -4197, 10, -3 }, { -56192, 10, -4 }, { -28827, 10, -4 }, { 64153, 10, -4 }, { 49082, 10, -4 }, { 6098, 10, -3 }, { -53824, 10, -4 } }, y { { -4507, 10, -4 }, { 256, 10, -3 }, { -12391, 10, -4 }, { 23126, 10, -4 }, { 155, 10, -3 }, { 3728, 10, -4 }, { 193, 10, -2 }, { -14681, 10, -4 }, { -16531, 10, -4 }, { -2597, 10, -4 }, { -192, 10, -4 }, { 10022, 10, -4 }, { 7691, 10, -4 }, { -2435, 10, -4 }, { -1955, 10, -4 }, { 7748, 10, -4 }, { 16547, 10, -4 }, { 6493, 10, -4 }, { -2181, 10, -4 }, { -20773, 10, -4 }, { -2052, 10, -3 }, { -13208, 10, -4 }, { 3107, 10, -4 }, { 9253, 10, -4 }, { 17132, 10, -4 }, { -12196, 10, -4 }, { 826, 10, -4 }, { 23404, 10, -4 }, { -18763, 10, -4 }, { 29458, 10, -4 }, { 16564, 10, -4 }, { -20672, 10, -4 }, { 1526, 10, -4 }, { -1328, 10, -4 }, { -31722, 10, -4 }, { -19925, 10, -4 }, { -28213, 10, -4 }, { -23361, 10, -4 }, { 1195, 10, -4 } }, z { { -17523, 10, -4 }, { -7667, 10, -4 }, { 20675, 10, -4 }, { 14627, 10, -4 }, { -17695, 10, -4 }, { -1817, 10, -4 }, { -798, 10, -3 }, { 3273, 10, -4 }, { 5207, 10, -4 }, { 1128, 10, -4 }, { 15499, 10, -4 }, { 14107, 10, -4 }, { 64, 10, -4 }, { -486, 10, -4 }, { -658, 10, -4 }, { -4529, 10, -4 }, { -6233, 10, -4 }, { -5089, 10, -4 }, { 6233, 10, -4 }, { 4462, 10, -4 }, { -15595, 10, -4 }, { -13, 10, -2 }, { 22156, 10, -4 }, { 21855, 10, -4 }, { -4542, 10, -4 }, { 3078, 10, -4 }, { 5743, 10, -4 }, { -8025, 10, -4 }, { 21082, 10, -4 }, { 13525, 10, -4 }, { -4006, 10, -4 }, { 4829, 10, -4 }, { 16024, 10, -4 }, { 6099, 10, -4 }, { 4661, 10, -4 }, { -7964, 10, -4 }, { -12855, 10, -4 }, { -25082, 10, -4 }, { -17444, 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 "043DFCBB00000001" }, { 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 { 476777, 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 { 71087, 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 { "10498660 4 17967808366460346628", "10759866 29 17313377890246064131", "11128504 68 17095816489951047150", "11552529 35 16986310758063377815", "12186901 62 18260269629032711087", "12236239 1 16805600369945300196", "12553582 1 17822849905069901731", "12616971 3 15791723097133735680", "12623949 98 17556318471985843982", "12760667 363 17774169977049032038", "12954195 1 18264779761595553972", "13134695 92 16630520739771751224", "13296908 3 18337102488185726161", "13544592 145 18342741822957793623", "13631057 29 14274886436424790609", "13760787 19 17312816070343476713", "14289901 80 17275098483678349481", "14528608 73 15936416654027086142", "15415430 112 17967533506070725811", "15420108 30 14949030309969092658", "16945 1 18188196668082105517", "17804303 29 18411422825461028693", "18186145 218 18411130364227071969", "200 152 16917345944051865125", "20645477 70 17561075913260056284", "21267235 1 18114192968670164571", "2297311 6 18334024886372592863", "23175994 123 17704078365245485592", "23557571 272 18264763440403415704", "23559900 14 18409165528163259260", "3286 77 15482378833157992757", "345986 75 15553333488833719286", "474 4 14924239243630304356", "4990 188 18335141990529252438", "6049 1 18343297097899836608", "7495541 125 18272656770503160748", "9981440 41 16524729253016032804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39262, 10, -2 }, { 1063, 10, -2 }, { 195, 10, -2 }, { 162, 10, -2 }, { 347, 10, -2 }, { 1, 10, -1 }, { -22, 10, -2 }, { 514, 10, -2 }, { 395, 10, -2 }, { 4, 10, -1 }, { -16, 10, -2 }, { 99, 10, -2 }, { 5, 10, -2 }, { 198, 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 { 815836, 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 { 226, 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, 129, 61, 127, 107, 98, 31, 15, 166, 152, 83, 10, 158, 135, 114, 9, 165, 65, 91, 150, 55, 18, 93, 163, 47, 59, 119, 57, 46, 144, 39, 58, 43, 63, 112, 41, 147, 17, 45, 77, 54, 94, 116, 50, 111, 121, 26, 122, 81, 132, 99, 11, 124, 84, 113, 42, 76, 138, 110, 8, 141, 117, 62, 24, 160, 149, 13, 22, 125, 69, 162, 34, 120, 118, 51, 64, 100, 130, 137, 56, 53, 52, 92, 48, 33, 29, 36, 12, 49, 71, 139, 167, 131, 72, 103, 75, 40, 104, 115, 28, 32, 38, 73, 153, 85, 155, 3, 88, 95, 161, 30, 25, 66, 20, 90, 6, 96, 86, 156, 2, 44, 19, 97, 136, 133, 148, 126, 159, 134, 60, 21, 105, 14, 145, 35, 101, 79, 80, 74, 82, 140, 16, 23, 67, 108, 70, 157, 78, 68, 106, 154, 123, 143, 4, 109, 164, 27, 128, 7, 37, 87, 89, 102, 5, 151, 146, 142 } } } } }, 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 { "27", "1 -0.46", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.23", "15 -0.07", "16 0.05", "17 0.04", "18 0.46", "19 0.25", "2 -0.56", "20 0.44", "21 0.23", "28 0.15", "29 0.4", "3 -0.68", "30 0.4", "32 0.4", "35 0.06", "39 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.53", "9 -0.7" } }, { 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 { 46, 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 { "14", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 donor", "3 6 7 17 cation", "3 8 9 20 cation", "5 2 10 11 12 13 rings", "5 6 7 15 16 17 rings", "7 8 9 15 16 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }