PC-Compounds ::= { { id { id cid 53495082 }, 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 { cl, cl, cl, s, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 21, 23, 13, 15, 15, 12, 14, 11, 12, 15, 14, 16, 34, 19, 27, 14, 29, 30, 13, 17, 19, 31, 32, 18, 33, 20, 21, 22, 23, 24, 26, 35, 25, 25, 36, 37, 28, 38, 28, 39, 40 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 4, lbottom 12, right 17, rtop 18, rbottom 33, parity same, type planar } }, 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 { { -30983, 10, -4 }, { -48871, 10, -4 }, { -56548, 10, -4 }, { -13296, 10, -4 }, { 14099, 10, -4 }, { -6658, 10, -4 }, { 22168, 10, -4 }, { 4804, 10, -4 }, { 39864, 10, -4 }, { 49889, 10, -4 }, { 17479, 10, -4 }, { -6085, 10, -4 }, { -17465, 10, -4 }, { 26456, 10, -4 }, { 308, 10, -3 }, { 50618, 10, -4 }, { -29311, 10, -4 }, { -4099, 10, -3 }, { 54112, 10, -4 }, { -42686, 10, -4 }, { -50374, 10, -4 }, { 61332, 10, -4 }, { -53767, 10, -4 }, { -61455, 10, -4 }, { -63153, 10, -4 }, { 64418, 10, -4 }, { 53075, 10, -4 }, { 60248, 10, -4 }, { 22269, 10, -4 }, { 15588, 10, -4 }, { 59307, 10, -4 }, { 47666, 10, -4 }, { -31029, 10, -4 }, { 42408, 10, -4 }, { 64538, 10, -4 }, { -68866, 10, -4 }, { -7185, 10, -3 }, { 70061, 10, -4 }, { 49589, 10, -4 }, { 62538, 10, -4 } }, y { { 19419, 10, -4 }, { -23295, 10, -4 }, { 35783, 10, -4 }, { -1146, 10, -4 }, { -3794, 10, -4 }, { -24378, 10, -4 }, { -5478, 10, -4 }, { -15983, 10, -4 }, { -16378, 10, -4 }, { 15148, 10, -4 }, { -22811, 10, -4 }, { -17554, 10, -4 }, { -9479, 10, -4 }, { -13969, 10, -4 }, { -7647, 10, -4 }, { -901, 10, -3 }, { -8937, 10, -4 }, { -1111, 10, -4 }, { 3413, 10, -4 }, { 12077, 10, -4 }, { -6985, 10, -4 }, { 2308, 10, -4 }, { 19392, 10, -4 }, { 331, 10, -4 }, { 13519, 10, -4 }, { 14001, 10, -4 }, { 26299, 10, -4 }, { 26267, 10, -4 }, { -25661, 10, -4 }, { -3194, 10, -3 }, { -15649, 10, -4 }, { -6404, 10, -4 }, { -14604, 10, -4 }, { -23553, 10, -4 }, { -7311, 10, -4 }, { -4086, 10, -4 }, { 19068, 10, -4 }, { 13557, 10, -4 }, { 35605, 10, -4 }, { 35509, 10, -4 } }, z { { 17274, 10, -4 }, { -11615, 10, -4 }, { 7212, 10, -4 }, { -13579, 10, -4 }, { -25722, 10, -4 }, { 15955, 10, -4 }, { 15845, 10, -4 }, { -2776, 10, -4 }, { 544, 10, -3 }, { 9225, 10, -4 }, { -319, 10, -4 }, { 5811, 10, -4 }, { 82, 10, -3 }, { 8071, 10, -4 }, { -13765, 10, -4 }, { 11682, 10, -4 }, { 6929, 10, -4 }, { 2471, 10, -4 }, { 4009, 10, -4 }, { 6685, 10, -4 }, { -6015, 10, -4 }, { -7766, 10, -4 }, { 2413, 10, -4 }, { -10287, 10, -4 }, { -6072, 10, -4 }, { -14627, 10, -4 }, { 2278, 10, -4 }, { -9576, 10, -4 }, { -9724, 10, -4 }, { 5439, 10, -4 }, { 12354, 10, -4 }, { 21911, 10, -4 }, { 16058, 10, -4 }, { -1286, 10, -4 }, { -11621, 10, -4 }, { -16902, 10, -4 }, { -9503, 10, -4 }, { -23894, 10, -4 }, { 6635, 10, -4 }, { -14757, 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 "0330452A00000001" }, { 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 { 628474, 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 { 40598, 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 { "10319926 262 12757154576125002127", "10591671 39 17561081427771243431", "10670039 82 17131561557093415080", "10674148 151 18262247707673467340", "10693767 8 11599717346797519276", "10906281 52 18040726861128994214", "11112241 14 16950281810588138009", "11991303 11 16845287306057570551", "12422481 6 16877660167032419934", "12596602 18 17967814950856176067", "1361 4 9583219661470753064", "13782708 43 11312055456632361175", "14202776 33 18130778014795245295", "14251751 18 10665227068405933700", "14251764 30 8718823176324654319", "14840074 17 17240202162023995652", "15163728 17 17774738471277451554", "15183329 4 12391510893164977396", "15475509 35 11458435651926308316", "15575132 122 18130790070362554609", "15840311 113 18187929417978764949", "15961568 22 18272091569428376117", "17980427 23 18259988180253325879", "19784866 140 12607404377592162367", "19958102 18 14620792699838627860", "20058555 10 18335981987132552045", "20511986 3 18115015326147812271", "20567600 234 18187363233508781047", "21033648 29 16081079339128230431", "21344244 181 12607397823340291845", "21521239 73 13183017415136179924", "21641784 216 15913333455152572667", "22122407 14 18410860983841629688", "23536364 44 13829858967437857003", "23559900 14 17129011669638932999", "23569914 152 10877213834012790985", "23569943 247 11239731768212602405", "249057 25 18201435818645898434", "255183 451 16694679670115583135", "2748736 6 18261105296767431264", "2838139 119 18201714059290552104", "328310 630 18334012791987410389", "33382 64 8358258155264710422", "34797466 226 17917716781837175639", "394071 54 17095245839226603484", "3986486 107 18267888172121868740", "4058900 60 18409452457537770850", "4169191 19 17531530991833595436", "44555599 121 18338234860349990208", "5104073 3 17603584153734474562", "54583773 228 18409442593469365717", "59682541 52 16486979453757574236", "6328613 192 18333733528628810508", "7970288 3 9366470718485078849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56285, 10, -2 }, { 1881, 10, -2 }, { 322, 10, -2 }, { 173, 10, -2 }, { 863, 10, -2 }, { 183, 10, -2 }, { -47, 10, -2 }, { 1352, 10, -2 }, { -266, 10, -2 }, { -135, 10, -2 }, { 57, 10, -2 }, { 82, 10, -2 }, { -2, 10, -1 }, { -237, 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 { 1158732, 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 { 3274, 10, -1 } } } } }, 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 { 1, 104, 46, 92, 54, 87, 164, 141, 124, 111, 127, 160, 78, 81, 139, 162, 41, 152, 131, 72, 100, 69, 140, 166, 134, 126, 169, 25, 84, 40, 132, 43, 156, 119, 88, 165, 10, 148, 35, 37, 101, 130, 107, 94, 89, 51, 151, 138, 144, 75, 6, 82, 58, 96, 44, 113, 168, 159, 31, 59, 171, 116, 70, 117, 158, 66, 91, 33, 23, 135, 90, 5, 122, 12, 143, 7, 83, 128, 49, 76, 125, 17, 29, 50, 170, 56, 129, 18, 120, 9, 163, 57, 108, 80, 146, 95, 123, 115, 102, 64, 53, 34, 21, 27, 71, 142, 52, 150, 103, 65, 137, 99, 67, 85, 105, 93, 153, 86, 149, 2, 133, 114, 157, 16, 11, 97, 47, 118, 147, 38, 26, 110, 68, 73, 42, 121, 112, 145, 77, 28, 8, 136, 20, 15, 161, 167, 24, 3, 79, 106, 45, 61, 14, 155, 154, 62, 60, 4, 36, 39, 19, 98, 48, 22, 63, 109, 13, 74, 55, 30, 32 } } } } }, 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 { "36", "1 -0.18", "10 -0.62", "11 0.36", "12 0.62", "13 0.12", "14 0.57", "15 0.58", "16 0.44", "17 -0.18", "18 0.03", "19 0.17", "2 -0.18", "20 0.18", "21 0.18", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.18", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "5 -0.38", "6 -0.57", "7 -0.57", "8 -0.42", "9 -0.73" } }, { 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 { 64, 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 { "8", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 4 8 12 13 15 rings", "6 10 19 22 26 27 28 rings", "6 18 20 21 23 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }