PC-Compounds ::= { { id { id cid 69231596 }, 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 }, element { o, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 21, 24, 6, 10, 6, 12, 10, 13, 34, 6, 7, 8, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 11, 12, 14, 15, 16, 35, 36, 17, 37, 18, 38, 19, 20, 18, 39, 40, 21, 41, 22, 42, 23, 23, 43, 44, 45, 46, 47 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -55246, 10, -4 }, { 15675, 10, -4 }, { 36518, 10, -4 }, { -4726, 10, -4 }, { 36416, 10, -4 }, { 29034, 10, -4 }, { 27514, 10, -4 }, { 44464, 10, -4 }, { 46565, 10, -4 }, { 9393, 10, -4 }, { 15941, 10, -4 }, { 29929, 10, -4 }, { -12148, 10, -4 }, { 9157, 10, -4 }, { 36831, 10, -4 }, { -26826, 10, -4 }, { 16306, 10, -4 }, { 30159, 10, -4 }, { -34319, 10, -4 }, { -32951, 10, -4 }, { -47937, 10, -4 }, { -46569, 10, -4 }, { -54062, 10, -4 }, { -69119, 10, -4 }, { 21809, 10, -4 }, { 20334, 10, -4 }, { 33556, 10, -4 }, { 37772, 10, -4 }, { 51839, 10, -4 }, { 49873, 10, -4 }, { 54003, 10, -4 }, { 41407, 10, -4 }, { 51983, 10, -4 }, { -8821, 10, -4 }, { -10668, 10, -4 }, { -8668, 10, -4 }, { -1647, 10, -4 }, { 47678, 10, -4 }, { 11105, 10, -4 }, { 35815, 10, -4 }, { -29597, 10, -4 }, { -27233, 10, -4 }, { -51329, 10, -4 }, { -64586, 10, -4 }, { -73374, 10, -4 }, { -74436, 10, -4 }, { -7065, 10, -3 } }, y { { -3935, 10, -4 }, { 10288, 10, -4 }, { -1757, 10, -4 }, { -1206, 10, -4 }, { 22354, 10, -4 }, { 9461, 10, -4 }, { 35225, 10, -4 }, { 22948, 10, -4 }, { 24268, 10, -4 }, { -1564, 10, -4 }, { -13849, 10, -4 }, { -13419, 10, -4 }, { 10977, 10, -4 }, { -26101, 10, -4 }, { -25516, 10, -4 }, { 8213, 10, -4 }, { -38037, 10, -4 }, { -37741, 10, -4 }, { 3355, 10, -4 }, { 10514, 10, -4 }, { 796, 10, -4 }, { 7957, 10, -4 }, { 3095, 10, -4 }, { -6323, 10, -4 }, { 35995, 10, -4 }, { 3507, 10, -3 }, { 44317, 10, -4 }, { 21916, 10, -4 }, { 14858, 10, -4 }, { 32425, 10, -4 }, { 16218, 10, -4 }, { 24198, 10, -4 }, { 33752, 10, -4 }, { -8838, 10, -4 }, { 16412, 10, -4 }, { 17627, 10, -4 }, { -26797, 10, -4 }, { -25557, 10, -4 }, { -47525, 10, -4 }, { -47014, 10, -4 }, { 1547, 10, -4 }, { 14278, 10, -4 }, { 9747, 10, -4 }, { 1325, 10, -4 }, { -1005, 10, -3 }, { 2929, 10, -4 }, { -14128, 10, -4 } }, z { { -15784, 10, -4 }, { -216, 10, -4 }, { -1307, 10, -4 }, { 2087, 10, -4 }, { -2577, 10, -4 }, { -1281, 10, -4 }, { -2507, 10, -4 }, { -1593, 10, -3 }, { 9119, 10, -4 }, { 934, 10, -4 }, { 1041, 10, -4 }, { -142, 10, -4 }, { 2057, 10, -4 }, { 2254, 10, -4 }, { -74, 10, -4 }, { 379, 10, -3 }, { 2293, 10, -4 }, { 1127, 10, -4 }, { -6925, 10, -4 }, { 1611, 10, -3 }, { -5323, 10, -4 }, { 17713, 10, -4 }, { 6998, 10, -4 }, { -13457, 10, -4 }, { 6823, 10, -4 }, { -10791, 10, -4 }, { -3491, 10, -4 }, { -24552, 10, -4 }, { -16496, 10, -4 }, { -16944, 10, -4 }, { 9292, 10, -4 }, { 18792, 10, -4 }, { 8227, 10, -4 }, { 7372, 10, -4 }, { -7364, 10, -4 }, { 10065, 10, -4 }, { 3051, 10, -4 }, { -974, 10, -4 }, { 3196, 10, -4 }, { 1142, 10, -4 }, { -16551, 10, -4 }, { 2455, 10, -3 }, { 27311, 10, -4 }, { 8935, 10, -4 }, { -22832, 10, -4 }, { -10989, 10, -4 }, { -5926, 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 "042063EC00000001" }, { 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 { 906358, 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 { 40768, 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 { "10090160 65 18410574019559097737", "10411042 1 17977386028184124610", "10595046 47 18342736317637953645", "10693767 8 18129672885699003430", "10835480 77 18334566946380806413", "10912923 1 17989491801565905241", "11049842 53 16125870049492366133", "11135609 187 18339354271389507745", "12107183 9 17694513550656023273", "12236239 1 17918275333295556129", "12597179 24 18187653560661210666", "12616971 3 18200319814675625025", "12730499 353 18335433390721749138", "12788726 201 17346331362649530513", "13009979 54 17629208104589209010", "13140716 1 18409732893918054410", "13167823 11 18201157655373601019", "13533116 47 18342455929118943115", "13631057 29 18055348300489930847", "13911987 19 18190191271963627133", "13955234 65 18410577262602038162", "14528608 73 18342178899085672437", "15250474 111 18201714038417381775", "15537594 2 17988074612909219959", "15842332 3 17915754093420275097", "17138139 8 17699827799574937719", "17844677 252 18338520721058093469", "1813 80 17912094845724780350", "18681886 176 17632857504136183566", "19319366 153 18272080655868432718", "19377110 9 18060419114666766683", "1979834 28 18114188569985759533", "20028762 73 18129372718313028767", "20511986 3 17988349430375508365", "20645477 70 18260822674907598551", "21033648 29 17313385604692857069", "21049683 118 17979326966864942864", "21054139 6 18200021988267944535", "21065198 48 18130509656817590841", "22149856 69 18264226823880761355", "2255824 54 18340211791237094722", "23557571 272 16950843601069259381", "23559900 14 18335704922791413850", "23845131 108 18190739924133995442", "23929065 36 17192898084143140168", "24771293 8 18271804567872870914", "25147074 1 18060424578187121641", "312423 11 18201446813709207265", "4015057 19 18335424539205557219", "4098825 35 18336254654032944901", "474 4 18338517542434154264", "504579 68 18201441355217458405", "5312544 6 18413107272990578279", "57634706 280 17557405871821046080", "6025842 7 18409726270276572151", "6327066 14 17972600159032193276", "67856867 119 18343016653714932841", "9841814 1 18042403526478126738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4731, 10, -1 }, { 1349, 10, -2 }, { 41, 10, -1 }, { 123, 10, -2 }, { 2159, 10, -2 }, { 257, 10, -2 }, { 0, 10, 0 }, { -329, 10, -2 }, { -286, 10, -2 }, { -861, 10, -2 }, { 6, 10, -2 }, { 162, 10, -2 }, { -48, 10, -2 }, { -152, 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 { 1018827, 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 { 2613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 34, 24, 28, 33, 29, 36, 20, 35, 22, 2, 21, 38, 25, 23, 27, 3, 5, 7, 14, 8, 9, 12, 4, 16, 10, 32, 19, 11, 15, 26, 18, 37, 31, 13, 6, 30, 17 } } } } }, 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 -0.36", "10 0.41", "12 0.31", "13 0.51", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.62", "34 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.14", "6 0.48" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 4 donor", "3 2 3 6 cation", "3 2 4 10 cation", "4 5 7 8 9 hydrophobe", "6 11 12 14 15 17 18 rings", "6 16 19 20 21 22 23 rings", "6 2 3 6 10 11 12 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }