PC-Compounds ::= { { id { id cid 54676535 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 7, 8, 11, 22, 14, 25, 19, 44, 22, 32, 58, 13, 17, 18, 9, 10, 11, 15, 14, 16, 12, 14, 19, 15, 33, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 20, 22, 23, 24, 43, 26, 27, 28, 29, 45, 46, 47, 30, 48, 31, 49, 50, 51, 52, 53, 54, 55, 32, 56, 32, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -37892, 10, -4 }, { 8979, 10, -4 }, { -5688, 10, -4 }, { 18763, 10, -4 }, { 30983, 10, -4 }, { 80271, 10, -4 }, { -42018, 10, -4 }, { -24595, 10, -4 }, { -14498, 10, -4 }, { -21399, 10, -4 }, { -1186, 10, -4 }, { 2236, 10, -4 }, { -30958, 10, -4 }, { -8093, 10, -4 }, { -18076, 10, -4 }, { -32289, 10, -4 }, { -49327, 10, -4 }, { -51861, 10, -4 }, { 16362, 10, -4 }, { 25966, 10, -4 }, { -39975, 10, -4 }, { 2245, 10, -3 }, { 40205, 10, -4 }, { -4587, 10, -3 }, { -5554, 10, -4 }, { 45997, 10, -4 }, { 47879, 10, -4 }, { -45332, 10, -4 }, { -53414, 10, -4 }, { 59461, 10, -4 }, { 61343, 10, -4 }, { 67134, 10, -4 }, { -33668, 10, -4 }, { -10422, 10, -4 }, { -39326, 10, -4 }, { -28321, 10, -4 }, { -53505, 10, -4 }, { -4256, 10, -3 }, { -57499, 10, -4 }, { -46928, 10, -4 }, { -56159, 10, -4 }, { -60073, 10, -4 }, { -41003, 10, -4 }, { 28305, 10, -4 }, { 1713, 10, -4 }, { -1537, 10, -3 }, { -2737, 10, -4 }, { 40143, 10, -4 }, { 43505, 10, -4 }, { -38205, 10, -4 }, { -55189, 10, -4 }, { -42643, 10, -4 }, { -63845, 10, -4 }, { -48867, 10, -4 }, { -53379, 10, -4 }, { 63854, 10, -4 }, { 67269, 10, -4 }, { 82596, 10, -4 } }, y { { 11088, 10, -4 }, { 21884, 10, -4 }, { -22682, 10, -4 }, { -17773, 10, -4 }, { 26952, 10, -4 }, { -10192, 10, -4 }, { 24646, 10, -4 }, { 7957, 10, -4 }, { 17086, 10, -4 }, { -5314, 10, -4 }, { 12584, 10, -4 }, { -614, 10, -4 }, { 34325, 10, -4 }, { -9566, 10, -4 }, { 30853, 10, -4 }, { -15075, 10, -4 }, { 29533, 10, -4 }, { 23883, 10, -4 }, { -4509, 10, -4 }, { 4466, 10, -4 }, { -19488, 10, -4 }, { 18565, 10, -4 }, { 637, 10, -4 }, { -3139, 10, -3 }, { -31851, 10, -4 }, { -4036, 10, -4 }, { 1675, 10, -4 }, { -42227, 10, -4 }, { -35145, 10, -4 }, { -7673, 10, -4 }, { -1962, 10, -4 }, { -6636, 10, -4 }, { 44607, 10, -4 }, { 38102, 10, -4 }, { -10286, 10, -4 }, { -23559, 10, -4 }, { 39574, 10, -4 }, { 29726, 10, -4 }, { 22723, 10, -4 }, { 19981, 10, -4 }, { 33669, 10, -4 }, { 16971, 10, -4 }, { -1208, 10, -3 }, { -19519, 10, -4 }, { -3972, 10, -3 }, { -36518, 10, -4 }, { -27055, 10, -4 }, { -49, 10, -2 }, { 5301, 10, -4 }, { -49978, 10, -4 }, { -46911, 10, -4 }, { -3872, 10, -3 }, { -37448, 10, -4 }, { -43921, 10, -4 }, { -27021, 10, -4 }, { -11301, 10, -4 }, { -1133, 10, -4 }, { -1319, 10, -3 } }, z { { -3174, 10, -4 }, { 3245, 10, -4 }, { -8795, 10, -4 }, { -5615, 10, -4 }, { 624, 10, -3 }, { 1153, 10, -4 }, { -473, 10, -4 }, { -2877, 10, -4 }, { 172, 10, -4 }, { -5842, 10, -4 }, { 155, 10, -4 }, { -2785, 10, -4 }, { 2939, 10, -4 }, { -58, 10, -2 }, { 3264, 10, -4 }, { -9095, 10, -4 }, { -13034, 10, -4 }, { 11258, 10, -4 }, { -2591, 10, -4 }, { 365, 10, -4 }, { 3089, 10, -4 }, { 3517, 10, -4 }, { 577, 10, -4 }, { 5316, 10, -4 }, { 2105, 10, -4 }, { 12375, 10, -4 }, { -11025, 10, -4 }, { -5124, 10, -4 }, { 17753, 10, -4 }, { 12571, 10, -4 }, { -10831, 10, -4 }, { 967, 10, -4 }, { 5212, 10, -4 }, { 5749, 10, -4 }, { -1604, 10, -3 }, { -14733, 10, -4 }, { -11714, 10, -4 }, { -21662, 10, -4 }, { -15691, 10, -4 }, { 20243, 10, -4 }, { 13667, 10, -4 }, { 9019, 10, -4 }, { 11017, 10, -4 }, { -5246, 10, -4 }, { -113, 10, -4 }, { 3161, 10, -4 }, { 11543, 10, -4 }, { 21497, 10, -4 }, { -20296, 10, -4 }, { -2127, 10, -4 }, { -6147, 10, -4 }, { -15111, 10, -4 }, { 15363, 10, -4 }, { 2246, 10, -3 }, { 25094, 10, -4 }, { 21824, 10, -4 }, { -199, 10, -2 }, { 1011, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424C3700000001" }, { 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 { 1198627, 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 { 55875, 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 { "10050765 1 18339078302202655104", "10319926 262 18341601625452787960", "10411042 1 18195526120173128527", "1100329 8 18341891883290186496", "11545043 162 18273208716512895690", "11991303 11 18113892720528514669", "12107698 1 18336265755473683442", "12166972 35 17677331752657018078", "12236239 1 18113900443111522172", "12422481 6 17774457095343802559", "12788726 201 18261957456665053979", "13073987 5 18336823191279628536", "13140716 1 18413107281960606841", "13540713 4 18198324329514892993", "13726171 33 18124907731032135564", "13782708 43 17846778546592568574", "14790565 3 18053387587288831904", "14844126 61 18408886257106379251", "14856354 85 18410014320942976829", "14866123 147 18411139143361920475", "15042514 8 18411419540169905761", "15131766 46 16879376565119434844", "15927050 60 18267302032791215295", "16087824 20 18411417277756265333", "17492 89 18266174113885382792", "18608769 82 18413111679716603706", "21033648 29 17273956031189101258", "21236236 1 18412825780933952303", "21267235 1 18338520841327850614", "21792961 116 17203332158023333790", "22182313 1 17845670169508397543", "22311459 1 18339642222470493173", "23522609 53 18047506514092244821", "23559900 14 18130777950466258856", "23569943 247 16770991983036049870", "23576562 1 18187091680313506092", "25269216 80 18190485864571969062", "3178227 256 18339655429494961489", "335352 9 18342171133584562348", "350125 39 18411985788341751333", "392239 28 18337962289341825987", "4058900 60 17976256834200798949", "4073 2 18341049636635979882", "4409770 3 18408880742610691263", "5104073 3 18342453781197926592", "513202 73 18336836398051200779", "5265222 85 18200876292583037614", "5385378 56 18055641607272827649", "59755656 215 18199463269031753308", "7226269 152 17917143893139936664", "9896288 288 18411422782723034771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62333, 10, -2 }, { 1549, 10, -2 }, { 475, 10, -2 }, { 111, 10, -2 }, { 2264, 10, -2 }, { 137, 10, -2 }, { -14, 10, -2 }, { 503, 10, -2 }, { -187, 10, -2 }, { -1085, 10, -2 }, { -64, 10, -2 }, { -23, 10, -2 }, { 27, 10, -2 }, { 78, 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 { 1366473, 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 { 3383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 14, 11, 10, 5, 13, 4, 12, 3, 9, 2, 8, 6 } } } } }, 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 { "39", "1 -0.36", "10 -0.14", "11 0.08", "12 0.03", "13 -0.29", "14 0.08", "15 -0.18", "16 0.28", "19 0.05", "2 -0.23", "20 -0.01", "21 -0.29", "22 0.71", "23 0.03", "24 -0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.15", "34 0.15", "4 -0.53", "43 0.15", "44 0.45", "48 0.15", "49 0.15", "5 -0.57", "56 0.15", "57 0.15", "58 0.45", "6 -0.53", "7 0.42", "8 0.08", "9 0.03" } }, { 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 { 44, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "3 24 28 29 hydrophobe", "3 7 17 18 hydrophobe", "6 1 7 8 9 13 15 rings", "6 2 11 12 19 20 22 rings", "6 23 26 27 30 31 32 rings", "6 8 9 10 11 12 14 rings" } } }, count { heavy-atom 32, 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 8 } } }