PC-Compounds ::= { { id { id cid 12038868 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 17, 19, 13, 40, 13, 6, 7, 9, 18, 19, 8, 13, 25, 10, 11, 26, 27, 28, 29, 30, 31, 14, 32, 15, 33, 14, 15, 16, 34, 35, 20, 36, 18, 21, 22, 20, 37, 23, 38, 24, 39, 24, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 13, below 25, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 36, right 20, rtop 37, rbottom 19, parity opposite, 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, 41, 42 }, conformers { { x { { 38559, 10, -4 }, { -55409, 10, -4 }, { -5515, 10, -3 }, { -48192, 10, -4 }, { 3768, 10, -3 }, { -55819, 10, -4 }, { -34099, 10, -4 }, { -70133, 10, -4 }, { -55235, 10, -4 }, { -27222, 10, -4 }, { -27036, 10, -4 }, { -6418, 10, -4 }, { -55621, 10, -4 }, { -13282, 10, -4 }, { -13096, 10, -4 }, { 8317, 10, -4 }, { 53583, 10, -4 }, { 51085, 10, -4 }, { 30255, 10, -4 }, { 16129, 10, -4 }, { 66638, 10, -4 }, { 62061, 10, -4 }, { 7732, 10, -3 }, { 75084, 10, -4 }, { -51327, 10, -4 }, { -76074, 10, -4 }, { -70663, 10, -4 }, { -75249, 10, -4 }, { -63956, 10, -4 }, { -58388, 10, -4 }, { -49002, 10, -4 }, { -32041, 10, -4 }, { -32089, 10, -4 }, { -8376, 10, -4 }, { -7732, 10, -4 }, { 12943, 10, -4 }, { 11465, 10, -4 }, { 6846, 10, -3 }, { 60428, 10, -4 }, { -54995, 10, -4 }, { 87505, 10, -4 }, { 83517, 10, -4 } }, y { { -17622, 10, -4 }, { -26062, 10, -4 }, { -16446, 10, -4 }, { 7786, 10, -4 }, { 7464, 10, -4 }, { -202, 10, -3 }, { 7754, 10, -4 }, { 2715, 10, -4 }, { 17536, 10, -4 }, { -4199, 10, -4 }, { 19674, 10, -4 }, { 7689, 10, -4 }, { -15361, 10, -4 }, { -4231, 10, -4 }, { 19642, 10, -4 }, { 7661, 10, -4 }, { -9445, 10, -4 }, { 395, 10, -3 }, { -3042, 10, -4 }, { -3249, 10, -4 }, { -14517, 10, -4 }, { 12551, 10, -4 }, { -5795, 10, -4 }, { 7568, 10, -4 }, { -3257, 10, -4 }, { 2279, 10, -4 }, { 12825, 10, -4 }, { -3915, 10, -4 }, { 13256, 10, -4 }, { 26102, 10, -4 }, { 21318, 10, -4 }, { -13769, 10, -4 }, { 29185, 10, -4 }, { -13719, 10, -4 }, { 29013, 10, -4 }, { 17324, 10, -4 }, { -12803, 10, -4 }, { -24938, 10, -4 }, { 23008, 10, -4 }, { -34529, 10, -4 }, { -952, 10, -3 }, { 14204, 10, -4 } }, z { { -39, 10, -2 }, { 7745, 10, -4 }, { -12776, 10, -4 }, { -946, 10, -4 }, { 2027, 10, -4 }, { 6525, 10, -4 }, { -457, 10, -4 }, { 8405, 10, -4 }, { -9034, 10, -4 }, { 1642, 10, -4 }, { -2062, 10, -4 }, { 521, 10, -4 }, { -575, 10, -4 }, { 2134, 10, -4 }, { -1569, 10, -4 }, { 1029, 10, -4 }, { -1726, 10, -4 }, { 1407, 10, -4 }, { -58, 10, -3 }, { -859, 10, -4 }, { -2723, 10, -4 }, { 3618, 10, -4 }, { -488, 10, -4 }, { 2642, 10, -4 }, { 16468, 10, -4 }, { -786, 10, -4 }, { 12581, 10, -4 }, { 15496, 10, -4 }, { -14074, 10, -4 }, { -2985, 10, -4 }, { -17229, 10, -4 }, { 3071, 10, -4 }, { -35, 10, -2 }, { 4051, 10, -4 }, { -2804, 10, -4 }, { 2945, 10, -4 }, { -3105, 10, -4 }, { -5163, 10, -4 }, { 6069, 10, -4 }, { 281, 10, -3 }, { -121, 10, -3 }, { 4346, 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 "00B7B2D400000003" }, { 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 { 806093, 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 { 40727, 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 { "10 15 18410568518845195424", "10299344 5 18131353011688858266", "10595046 47 18410011010161605072", "10670039 82 9007065643242204215", "10835480 77 18339074883102498765", "10968037 39 18409166606162971093", "11135926 11 18040992930506471899", "11315181 36 17917992785537013513", "11524674 6 16415196793282174935", "11719270 70 18271803489704522358", "12091667 2 17894914018820770505", "12166972 35 18113340816941373876", "12236239 1 18113900451026489844", "12516196 113 18413951681131315536", "12616971 3 15195274348687537184", "12730499 353 18131914850205975702", "13073987 5 18340770317353004960", "13288520 33 18409167714897516677", "13533116 47 14764072203912615086", "13685833 64 18412827975957769592", "14251732 16 18411981373405294000", "14251764 18 18060137652100158180", "14251764 46 18409449176245591920", "14461889 52 18410569622351201258", "14856354 85 15626218044264021053", "14933364 13 18413671309929278552", "15142383 8 9223230742059928154", "15183329 4 9511466610599131460", "15352257 5 18413671309549801698", "15716309 27 18343584044680355603", "17093844 174 18408039598771998097", "17780758 139 17989212543114001401", "18335252 98 18411141346094665178", "18608769 82 18411981385947629498", "18927931 339 18186805790542326667", "21130935 74 18272090466133315218", "21267235 1 18408047298936164176", "21315763 28 18409166585468758928", "21521721 280 17704069625472185842", "21623969 137 17918279740296167998", "220451 1 14979952554456305444", "22224240 67 16702297953812070070", "23081809 10 16443060552729256456", "23402539 116 18260828194304583973", "23522609 53 18126878025044943761", "23559900 14 18411973693582328057", "23569943 247 17462844277789124770", "3004659 81 18114181934777887688", "335352 9 18408881829385214165", "3383291 50 17895202155223725763", "34797466 226 17847067679880771492", "3545911 37 18411981343604377388", "4073 2 18261117382599843090", "4325135 7 18410575089021447412", "5104073 3 18199746951769016336", "5969126 39 16877937226651057141", "59755656 520 17095240340967520307", "9953998 17 18272373070870547497", "9996256 80 18412825772613030010", "999808 66 18336271223320687235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47606, 10, -2 }, { 2341, 10, -2 }, { 201, 10, -2 }, { 79, 10, -2 }, { 1318, 10, -2 }, { 39, 10, -2 }, { 5, 10, -2 }, { 419, 10, -2 }, { -113, 10, -2 }, { -187, 10, -2 }, { 16, 10, -2 }, { -75, 10, -2 }, { 7, 10, -2 }, { 94, 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 { 101844, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2663, 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 { 3, 24, 28, 17, 5, 23, 2, 21, 25, 18, 13, 14, 6, 20, 10, 12, 27, 1, 19, 16, 26, 8, 4, 11, 22, 7, 15, 9 } } } } }, 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 { "34", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.03", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.04", "18 0.23", "19 0.33", "2 -0.65", "20 -0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.5", "41 0.15", "42 0.15", "5 -0.57", "6 0.43", "7 0.1", "9 0.37" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "5 1 5 17 18 19 rings", "6 17 18 21 22 23 24 rings", "6 7 10 11 12 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }