PC-Compounds ::= { { id { id cid 71267792 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 25 }, aid2 { 11, 15, 12, 42, 13, 43, 22, 45, 23, 46, 14, 17, 19, 11, 20, 24, 21, 24, 19, 25, 20, 25, 12, 26, 13, 27, 15, 28, 16, 23, 29, 22, 30, 18, 31, 32, 18, 33, 34, 35, 36, 21, 21, 37, 38, 39, 40, 41, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 7, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 11, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 14, above 6, top 16, bottom 23, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 22, below 30, parity clockwise, 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 }, conformers { { x { { -36166, 10, -4 }, { -24232, 10, -4 }, { -35285, 10, -4 }, { -56729, 10, -4 }, { 50244, 10, -4 }, { 32017, 10, -4 }, { -13023, 10, -4 }, { 2549, 10, -4 }, { 24812, 10, -4 }, { 1184, 10, -4 }, { -26762, 10, -4 }, { -33289, 10, -4 }, { -42514, 10, -4 }, { 46311, 10, -4 }, { -47433, 10, -4 }, { 52181, 10, -4 }, { 29518, 10, -4 }, { 43409, 10, -4 }, { 21868, 10, -4 }, { -993, 10, -4 }, { 8531, 10, -4 }, { -52668, 10, -4 }, { 52404, 10, -4 }, { -10376, 10, -4 }, { 1444, 10, -3 }, { -25351, 10, -4 }, { -39393, 10, -4 }, { -50639, 10, -4 }, { 47914, 10, -4 }, { -55057, 10, -4 }, { 5101, 10, -3 }, { 62796, 10, -4 }, { 23681, 10, -4 }, { 24497, 10, -4 }, { 46569, 10, -4 }, { 43751, 10, -4 }, { -44868, 10, -4 }, { -61221, 10, -4 }, { 47999, 10, -4 }, { 6323, 10, -3 }, { -18152, 10, -4 }, { -29444, 10, -4 }, { -31296, 10, -4 }, { 17166, 10, -4 }, { -60068, 10, -4 }, { 54244, 10, -4 } }, y { { 1275, 10, -4 }, { -19111, 10, -4 }, { 627, 10, -3 }, { 19938, 10, -4 }, { -18149, 10, -4 }, { 6088, 10, -4 }, { -2459, 10, -4 }, { 12787, 10, -4 }, { -15539, 10, -4 }, { -2135, 10, -3 }, { -8537, 10, -4 }, { -14585, 10, -4 }, { -3586, 10, -4 }, { 3652, 10, -4 }, { 1974, 10, -4 }, { 17826, 10, -4 }, { 19913, 10, -4 }, { 25802, 10, -4 }, { -287, 10, -3 }, { -8671, 10, -4 }, { 949, 10, -4 }, { 16212, 10, -4 }, { -4369, 10, -4 }, { 10406, 10, -4 }, { -23868, 10, -4 }, { -16105, 10, -4 }, { -23143, 10, -4 }, { -7203, 10, -4 }, { -1451, 10, -4 }, { -4656, 10, -4 }, { 21771, 10, -4 }, { 18339, 10, -4 }, { 20539, 10, -4 }, { 25469, 10, -4 }, { 24096, 10, -4 }, { 36565, 10, -4 }, { 23241, 10, -4 }, { 17055, 10, -4 }, { -1781, 10, -4 }, { -2829, 10, -4 }, { 17643, 10, -4 }, { -22038, 10, -4 }, { 1862, 10, -4 }, { -33928, 10, -4 }, { 29056, 10, -4 }, { -23048, 10, -4 } }, z { { -10412, 10, -4 }, { 16847, 10, -4 }, { 19128, 10, -4 }, { -1406, 10, -3 }, { 6055, 10, -4 }, { -632, 10, -4 }, { -3523, 10, -4 }, { 1172, 10, -4 }, { -72, 10, -2 }, { -9112, 10, -4 }, { -5447, 10, -4 }, { 7031, 10, -4 }, { 11872, 10, -4 }, { -2971, 10, -4 }, { -1422, 10, -4 }, { -3692, 10, -4 }, { 352, 10, -3 }, { 5815, 10, -4 }, { -3406, 10, -4 }, { -5311, 10, -4 }, { -235, 10, -3 }, { -1006, 10, -4 }, { 8518, 10, -4 }, { 365, 10, -4 }, { -9779, 10, -4 }, { -1325, 10, -3 }, { 386, 10, -3 }, { 18241, 10, -4 }, { -1255, 10, -3 }, { -5714, 10, -4 }, { -13866, 10, -4 }, { -1103, 10, -4 }, { 12763, 10, -4 }, { -4486, 10, -4 }, { 16175, 10, -4 }, { 39, 10, -2 }, { 2085, 10, -4 }, { 5766, 10, -4 }, { 18205, 10, -4 }, { 9028, 10, -4 }, { 2361, 10, -4 }, { 24515, 10, -4 }, { 26822, 10, -4 }, { -12787, 10, -4 }, { -13533, 10, -4 }, { 13441, 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 "043F75D000000001" }, { 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 { 706615, 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 { 8146, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17694225474294057662", "11045977 3 18260270750341246946", "11089746 13 16917342623783884016", "11370993 144 18113334210742997819", "11405975 8 18259983781826707290", "12236239 1 17060339608972044063", "12403259 118 18115866489333382140", "12422481 6 17967531272308379357", "12644460 14 18409168822956965778", "13140716 1 18270678809267470938", "13583140 156 18116151245728215682", "13631057 29 17559383868150483095", "13675066 3 18113617932282938478", "13785724 45 18052538764855709126", "14341114 176 18186806885284200928", "14528608 73 18131630118636505828", "14790565 3 18199476622143371416", "15196674 1 18341330093183078742", "15375358 24 18409452475118150367", "15788980 27 17458064884502913787", "1601671 61 18410014359809204996", "17844677 252 18041002868559563532", "1813 80 13334730220007488766", "19784866 170 18409736187361209764", "19784866 9 18342175561806120298", "20739085 24 18409457998630897812", "21033648 29 18269545195119551024", "21859007 373 17387681713984037461", "22950370 63 10953732292273036006", "23557571 272 17241042098307121821", "23559900 14 17968386667075536686", "2838139 119 18339069386219612845", "335352 9 18342737408517248086", "34797466 226 13973677368867503346", "34934 24 18412543202309097095", "350125 39 18411417294229155188", "4072396 5 18342447107003136766", "474 4 18201722855425798190", "5104073 3 18410013273113628522", "5283173 99 18260824848436006645", "56616090 46 18113898230565236503", "59755656 215 18339928104478463990", "7495541 125 9079108968833869508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46024, 10, -2 }, { 1293, 10, -2 }, { 247, 10, -2 }, { 117, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 }, { 569, 10, -2 }, { -102, 10, -2 }, { -131, 10, -2 }, { 18, 10, -2 }, { 111, 10, -2 }, { -17, 10, -2 }, { 96, 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 { 995238, 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 { 2507, 10, -1 } } } } }, 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, 28, 49, 60, 57, 39, 15, 48, 26, 42, 40, 32, 23, 27, 6, 66, 63, 53, 47, 59, 25, 13, 14, 50, 69, 70, 54, 51, 19, 64, 29, 4, 41, 61, 30, 68, 11, 34, 18, 46, 38, 33, 22, 9, 36, 45, 44, 52, 55, 31, 35, 65, 21, 67, 58, 43, 2, 20, 17, 16, 62, 10, 37, 7, 56, 24, 3, 5, 8, 12 } } } } }, 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 { "29", "1 -0.56", "10 -0.57", "11 0.54", "12 0.28", "13 0.28", "14 0.37", "15 0.28", "17 0.37", "19 0.41", "2 -0.68", "20 0.11", "21 0.23", "22 0.28", "23 0.28", "24 0.04", "25 0.47", "3 -0.68", "4 -0.68", "41 0.15", "42 0.4", "43 0.4", "44 0.15", "45 0.4", "46 0.4", "5 -0.68", "6 -0.84", "7 0.05", "8 -0.57", "9 -0.62" } }, { 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 { 6, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 6 9 19 cation", "3 7 8 24 cation", "3 9 10 25 cation", "5 1 11 12 13 15 rings", "5 6 14 16 17 18 rings", "5 7 8 20 21 24 rings", "6 9 10 19 20 21 25 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }