PC-Compounds ::= { { id { id cid 13878419 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 12, 18, 40, 18, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 10, 25, 9, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 15, 36, 16, 37, 17, 38, 17, 39, 18 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 25, 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 }, conformers { { x { { -1939, 10, -4 }, { 57498, 10, -4 }, { 4988, 10, -3 }, { -28217, 10, -4 }, { -23131, 10, -4 }, { -43436, 10, -4 }, { -7886, 10, -4 }, { -49045, 10, -4 }, { -64152, 10, -4 }, { -3051, 10, -4 }, { -69107, 10, -4 }, { 10188, 10, -4 }, { 11315, 10, -4 }, { 21272, 10, -4 }, { 23668, 10, -4 }, { 33625, 10, -4 }, { 34822, 10, -4 }, { 47698, 10, -4 }, { -25319, 10, -4 }, { -23598, 10, -4 }, { -26225, 10, -4 }, { -27825, 10, -4 }, { -48133, 10, -4 }, { -46263, 10, -4 }, { -512, 10, -3 }, { -46614, 10, -4 }, { -44003, 10, -4 }, { -66691, 10, -4 }, { -69333, 10, -4 }, { -7723, 10, -4 }, { -5291, 10, -4 }, { 7811, 10, -4 }, { -64347, 10, -4 }, { -79931, 10, -4 }, { -66959, 10, -4 }, { 2687, 10, -4 }, { 20376, 10, -4 }, { 24381, 10, -4 }, { 42048, 10, -4 }, { 66138, 10, -4 } }, y { { 1242, 10, -3 }, { -7026, 10, -4 }, { -21806, 10, -4 }, { 3458, 10, -4 }, { 17884, 10, -4 }, { 3071, 10, -4 }, { 18542, 10, -4 }, { -11105, 10, -4 }, { -11457, 10, -4 }, { 32952, 10, -4 }, { -25685, 10, -4 }, { 6358, 10, -4 }, { -4117, 10, -4 }, { 10716, 10, -4 }, { -10306, 10, -4 }, { 4528, 10, -4 }, { -5983, 10, -4 }, { -12445, 10, -4 }, { -2165, 10, -4 }, { -1532, 10, -4 }, { 2334, 10, -3 }, { 22819, 10, -4 }, { 7915, 10, -4 }, { 8934, 10, -4 }, { 13411, 10, -4 }, { -16877, 10, -4 }, { -16069, 10, -4 }, { -5442, 10, -4 }, { -7014, 10, -4 }, { 38177, 10, -4 }, { 38437, 10, -4 }, { 33346, 10, -4 }, { -30258, 10, -4 }, { -25724, 10, -4 }, { -3191, 10, -3 }, { -774, 10, -3 }, { 189, 10, -2 }, { -18507, 10, -4 }, { 8209, 10, -4 }, { -11447, 10, -4 } }, z { { 5964, 10, -4 }, { 5973, 10, -4 }, { -9525, 10, -4 }, { -3031, 10, -4 }, { -4126, 10, -4 }, { -1431, 10, -4 }, { -5445, 10, -4 }, { 19, 10, -4 }, { 2357, 10, -4 }, { -6372, 10, -4 }, { 445, 10, -3 }, { 4066, 10, -4 }, { -5015, 10, -4 }, { 11248, 10, -4 }, { -6935, 10, -4 }, { 9329, 10, -4 }, { 237, 10, -4 }, { -1766, 10, -4 }, { -11988, 10, -4 }, { 5568, 10, -4 }, { 4882, 10, -4 }, { -12722, 10, -4 }, { -10081, 10, -4 }, { 7402, 10, -4 }, { -14741, 10, -4 }, { -8988, 10, -4 }, { 8406, 10, -4 }, { 11162, 10, -4 }, { -6218, 10, -4 }, { -14777, 10, -4 }, { 2844, 10, -4 }, { -771, 10, -3 }, { 13183, 10, -4 }, { 6074, 10, -4 }, { -4294, 10, -4 }, { -10533, 10, -4 }, { 18336, 10, -4 }, { -14031, 10, -4 }, { 15119, 10, -4 }, { 4545, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00D3C49300000001" }, { 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 { 401724, 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 { 35579, 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 { "12623949 98 17988655068479433614", "12633257 1 15985099747760950453", "13103583 49 15985097540079091253", "13402501 40 18412265034510471455", "13464513 79 18409728495407059539", "13533116 47 18198625626419198441", "13740256 8 18407760352666815213", "13955234 65 18057878237420896704", "14123256 34 18187089490275414003", "14178000 29 18408042926949756749", "14251764 30 18334857225571066071", "15238133 3 12751234839400876514", "18222031 100 18261109690561153577", "18335252 98 18272654533384739070", "193927 3 18187369878656644481", "19784866 240 18409173234046517177", "20374829 77 18335417942088460033", "20388580 30 18114185276151908509", "20621476 21 18201447921769007206", "20645477 70 18043807800801233141", "20871999 31 17895469224937900245", "21054139 6 17749106656516842362", "21267235 1 18341618113521214806", "23402539 116 17968938578757103476", "23557571 272 18195805176439777476", "270888 7 9655581799213394963", "2838139 119 8070029939476436379", "3004659 81 17749388196023167359", "3421961 26 18338797944096432193", "351380 3 18335417989502165283", "465052 167 18272936028828542270", "5104073 3 18059285449295555288", "59682541 35 18272077328197193682", "59682541 52 13551735323827887795", "636775 8 17986684667325389790", "7495541 125 18413386519332897408", "77188 2 18410575128325986829", "7970288 3 18408322203151410907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35282, 10, -2 }, { 1492, 10, -2 }, { 273, 10, -2 }, { 92, 10, -2 }, { 1639, 10, -2 }, { 117, 10, -2 }, { -7, 10, -2 }, { -1543, 10, -2 }, { -146, 10, -2 }, { 145, 10, -2 }, { 54, 10, -2 }, { -6, 10, -1 }, { 5, 10, -2 }, { 144, 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 { 704411, 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 { 2093, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 203, 70, 7, 137, 111, 194, 120, 60, 187, 19, 29, 182, 146, 11, 64, 129, 154, 59, 109, 81, 102, 40, 112, 143, 79, 165, 42, 32, 199, 141, 126, 186, 133, 6, 31, 169, 140, 197, 180, 52, 115, 188, 132, 98, 156, 18, 56, 114, 107, 179, 3, 192, 63, 174, 82, 80, 117, 99, 153, 74, 67, 184, 75, 14, 196, 201, 189, 155, 150, 200, 177, 103, 202, 100, 13, 138, 16, 170, 167, 44, 26, 23, 77, 41, 61, 110, 152, 89, 9, 87, 125, 164, 105, 136, 55, 36, 72, 162, 28, 20, 123, 139, 168, 4, 190, 58, 93, 69, 191, 172, 88, 45, 54, 118, 39, 71, 128, 62, 173, 130, 198, 51, 163, 76, 113, 148, 101, 53, 86, 147, 35, 84, 96, 57, 119, 160, 10, 193, 97, 66, 94, 161, 116, 73, 171, 37, 85, 48, 2, 145, 38, 33, 144, 159, 83, 24, 47, 91, 185, 50, 127, 8, 181, 142, 43, 25, 34, 122, 158, 46, 65, 183, 30, 135, 149, 15, 27, 121, 166, 68, 22, 131, 195, 178, 90, 78, 124, 151, 49, 92, 157, 17, 175, 176, 106, 104, 134, 12, 108, 5, 95, 21 } } } } }, 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 { "16", "1 -0.36", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.65", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.5", "7 0.28" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "5 4 5 6 8 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 1 } } }