PC-Compounds ::= { { id { id cid 60190182 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, n, n, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 63, 20, 25, 31, 35, 12, 17, 25, 14, 15, 20, 16, 21, 48, 25, 32, 62, 10, 11, 12, 13, 14, 36, 37, 15, 38, 39, 40, 41, 16, 18, 42, 43, 44, 45, 17, 22, 46, 21, 28, 20, 23, 24, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 27, 55, 56, 57, 58, 30, 59, 31, 60, 31, 61, 33, 34, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, double, double, single, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 16, bottom 22, below 46, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 51246, 10, -4 }, { -49627, 10, -4 }, { 13051, 10, -4 }, { 1105, 10, -3 }, { 19799, 10, -4 }, { -28623, 10, -4 }, { 28745, 10, -4 }, { 32951, 10, -4 }, { -661, 10, -4 }, { -1076, 10, -3 }, { -8457, 10, -4 }, { 7734, 10, -4 }, { 9018, 10, -4 }, { -21874, 10, -4 }, { -19833, 10, -4 }, { 22604, 10, -4 }, { 29871, 10, -4 }, { 6838, 10, -4 }, { -48579, 10, -4 }, { -42414, 10, -4 }, { 19385, 10, -4 }, { 39334, 10, -4 }, { -63086, 10, -4 }, { -49019, 10, -4 }, { 21341, 10, -4 }, { -71373, 10, -4 }, { -63638, 10, -4 }, { -4506, 10, -4 }, { 2114, 10, -3 }, { -2909, 10, -4 }, { 9746, 10, -4 }, { 36065, 10, -4 }, { 30015, 10, -4 }, { 5114, 10, -3 }, { 24286, 10, -4 }, { -15583, 10, -4 }, { -5557, 10, -4 }, { -1645, 10, -4 }, { -12825, 10, -4 }, { 11362, 10, -4 }, { 1609, 10, -4 }, { -28994, 10, -4 }, { -17926, 10, -4 }, { -1599, 10, -3 }, { -24958, 10, -4 }, { 35596, 10, -4 }, { -43534, 10, -4 }, { 38674, 10, -4 }, { 42044, 10, -4 }, { 34973, 10, -4 }, { -65381, 10, -4 }, { -65459, 10, -4 }, { -4547, 10, -3 }, { -42698, 10, -4 }, { -71783, 10, -4 }, { -81623, 10, -4 }, { -65631, 10, -4 }, { -66292, 10, -4 }, { -14535, 10, -4 }, { 31239, 10, -4 }, { -11718, 10, -4 }, { 396, 10, -2 }, { 5714, 10, -3 }, { 31654, 10, -4 }, { 3218, 10, -3 }, { 19134, 10, -4 }, { 33979, 10, -4 }, { 53601, 10, -4 }, { 55377, 10, -4 }, { 56113, 10, -4 }, { 23463, 10, -4 }, { 29025, 10, -4 }, { 30373, 10, -4 } }, y { { -103, 10, -4 }, { 5641, 10, -4 }, { 39397, 10, -4 }, { -62766, 10, -4 }, { 17435, 10, -4 }, { 11518, 10, -4 }, { -18221, 10, -4 }, { 32455, 10, -4 }, { 2452, 10, -4 }, { -1881, 10, -4 }, { 6736, 10, -4 }, { 14447, 10, -4 }, { -8758, 10, -4 }, { 8375, 10, -4 }, { 16573, 10, -4 }, { -6459, 10, -4 }, { 6539, 10, -4 }, { -22544, 10, -4 }, { 13181, 10, -4 }, { 9772, 10, -4 }, { -28189, 10, -4 }, { 6615, 10, -4 }, { 17675, 10, -4 }, { 79, 10, -3 }, { 30403, 10, -4 }, { 5359, 10, -4 }, { -947, 10, -4 }, { -30854, 10, -4 }, { -41638, 10, -4 }, { -44321, 10, -4 }, { -4963, 10, -3 }, { 45183, 10, -4 }, { 46039, 10, -4 }, { 47328, 10, -4 }, { -67604, 10, -4 }, { -11307, 10, -4 }, { -3817, 10, -4 }, { 11072, 10, -4 }, { -2169, 10, -4 }, { 12082, 10, -4 }, { 23434, 10, -4 }, { 4443, 10, -4 }, { 1773, 10, -3 }, { 26287, 10, -4 }, { 18266, 10, -4 }, { 7686, 10, -4 }, { 21602, 10, -4 }, { -19376, 10, -4 }, { 16866, 10, -4 }, { 1719, 10, -4 }, { 25579, 10, -4 }, { 21653, 10, -4 }, { -8177, 10, -4 }, { 2054, 10, -4 }, { -1472, 10, -4 }, { 7912, 10, -4 }, { 4467, 10, -4 }, { -11444, 10, -4 }, { -26984, 10, -4 }, { -45126, 10, -4 }, { -5062, 10, -3 }, { 25008, 10, -4 }, { 104, 10, -4 }, { 53125, 10, -4 }, { 55727, 10, -4 }, { 44828, 10, -4 }, { 38179, 10, -4 }, { 57105, 10, -4 }, { 46872, 10, -4 }, { 39632, 10, -4 }, { -78228, 10, -4 }, { -62661, 10, -4 }, { -66954, 10, -4 } }, z { { -13162, 10, -4 }, { -16927, 10, -4 }, { -2321, 10, -4 }, { 9098, 10, -4 }, { -592, 10, -3 }, { -8917, 10, -4 }, { -234, 10, -4 }, { 6777, 10, -4 }, { -8266, 10, -4 }, { -19252, 10, -4 }, { 4473, 10, -4 }, { -13915, 10, -4 }, { -4746, 10, -4 }, { -21509, 10, -4 }, { 1673, 10, -4 }, { -3477, 10, -4 }, { -4813, 10, -4 }, { -1387, 10, -4 }, { 5415, 10, -4 }, { -7809, 10, -4 }, { 1166, 10, -4 }, { -16804, 10, -4 }, { 3608, 10, -4 }, { 14428, 10, -4 }, { -601, 10, -4 }, { 6969, 10, -4 }, { 18408, 10, -4 }, { -38, 10, -4 }, { 4651, 10, -4 }, { 3451, 10, -4 }, { 571, 10, -3 }, { 12884, 10, -4 }, { 26842, 10, -4 }, { 13261, 10, -4 }, { 11282, 10, -4 }, { -165, 10, -2 }, { -28717, 10, -4 }, { 11903, 10, -4 }, { 9201, 10, -4 }, { -24012, 10, -4 }, { -14981, 10, -4 }, { -28838, 10, -4 }, { -25613, 10, -4 }, { -1609, 10, -4 }, { 11121, 10, -4 }, { 4431, 10, -4 }, { 1017, 10, -3 }, { 1263, 10, -4 }, { -19553, 10, -4 }, { -25582, 10, -4 }, { 10875, 10, -4 }, { -6309, 10, -4 }, { 9202, 10, -4 }, { 23282, 10, -4 }, { -1592, 10, -4 }, { 9806, 10, -4 }, { 27734, 10, -4 }, { 19963, 10, -4 }, { -1549, 10, -4 }, { 6419, 10, -4 }, { 4424, 10, -4 }, { 8312, 10, -4 }, { -20892, 10, -4 }, { 6741, 10, -4 }, { 31461, 10, -4 }, { 26483, 10, -4 }, { 33367, 10, -4 }, { 17531, 10, -4 }, { 3168, 10, -4 }, { 19271, 10, -4 }, { 13806, 10, -4 }, { 19831, 10, -4 }, { 2198, 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 "03966DE600000001" }, { 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 { 873287, 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 { 71223, 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 { "10074138 170 17763450021713372153", "10165383 225 18188505648050622508", "10258939 38 16588872253087155324", "10794284 68 17120048381891968862", "10985338 8 17240490203874399292", "11014199 57 17400645921979297282", "11115154 58 16826382011320467797", "11578080 2 18124323963255886904", "13140716 1 18339354270756453188", "13540713 4 17769393943609740708", "13583140 156 18338517422739767781", "13692114 37 18190745426219314211", "13726171 33 17615133617537675308", "13955234 65 18411136905446381065", "140371 6 16897080540076251399", "14705955 166 16972495519120173224", "14790565 3 18117578411673259287", "15775530 1 17908715273698938692", "15878777 1 12461640957003343917", "16096371 109 18340753897735555721", "16114785 44 17909547594884001667", "17980427 26 18270098184964484220", "19319366 153 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 1181, 10, -2 }, { 883, 10, -2 }, { 179, 10, -2 }, { 2261, 10, -2 }, { 1214, 10, -2 }, { 3, 10, -2 }, { -1131, 10, -2 }, { 382, 10, -2 }, { -156, 10, -1 }, { 654, 10, -2 }, { 5, 10, -2 }, { -132, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1450176, 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 { 3745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 34, 10, 26, 37, 4, 18, 9, 16, 19, 15, 35, 11, 5, 32, 31, 2, 23, 3, 41, 6, 20, 40, 36, 42, 24, 8, 28, 27, 25, 22, 29, 13, 30, 7, 21, 14, 33, 17, 38, 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 { "32", "1 -0.68", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "19 0.06", "2 -0.57", "20 0.57", "21 -0.15", "22 0.28", "25 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.3", "35 0.28", "4 -0.36", "48 0.27", "5 -0.66", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.37", "63 0.4", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 96, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 32 33 34 hydrophobe", "5 19 23 24 26 27 rings", "5 7 13 16 18 21 rings", "6 18 21 28 29 30 31 rings", "6 5 9 12 13 16 17 rings", "6 6 9 10 11 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }