PC-Compounds ::= { { id { id cid 69913132 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19 }, aid2 { 10, 14, 11, 14, 12, 13, 15, 34, 20, 7, 13, 18, 19, 18, 19, 20, 35, 36, 11, 12, 21, 13, 22, 15, 23, 24, 16, 17, 25, 26, 27, 28, 29, 30, 31, 32, 33, 20 }, order { single, single, single, single, single, single, single, single, double, single, 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 } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 11, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 15, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 6, below 24, parity counterclockwise, 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 }, conformers { { x { { 33912, 10, -4 }, { 21171, 10, -4 }, { 5765, 10, -4 }, { 2249, 10, -4 }, { -4475, 10, -3 }, { -8991, 10, -4 }, { -19242, 10, -4 }, { -28486, 10, -4 }, { -54615, 10, -4 }, { 23096, 10, -4 }, { 1333, 10, -3 }, { 15784, 10, -4 }, { 5226, 10, -4 }, { 34118, 10, -4 }, { 8702, 10, -4 }, { 44333, 10, -4 }, { 37637, 10, -4 }, { -15108, 10, -4 }, { -30792, 10, -4 }, { -43337, 10, -4 }, { 27028, 10, -4 }, { 7032, 10, -4 }, { 22386, 10, -4 }, { 919, 10, -3 }, { 15833, 10, -4 }, { 104, 10, -3 }, { 44704, 10, -4 }, { 5433, 10, -3 }, { 41695, 10, -4 }, { 47479, 10, -4 }, { 37505, 10, -4 }, { 30384, 10, -4 }, { -9809, 10, -4 }, { -2176, 10, -4 }, { -54056, 10, -4 }, { -63713, 10, -4 } }, y { { -2702, 10, -4 }, { 14579, 10, -4 }, { -11737, 10, -4 }, { -38549, 10, -4 }, { -11569, 10, -4 }, { 6738, 10, -4 }, { -993, 10, -4 }, { 18635, 10, -4 }, { 8978, 10, -4 }, { -8596, 10, -4 }, { 2715, 10, -4 }, { -18867, 10, -4 }, { 1952, 10, -4 }, { 1098, 10, -3 }, { -29329, 10, -4 }, { 12624, 10, -4 }, { 19878, 10, -4 }, { 18513, 10, -4 }, { 6151, 10, -4 }, { 598, 10, -4 }, { -12446, 10, -4 }, { 1775, 10, -4 }, { -23715, 10, -4 }, { 8326, 10, -4 }, { -34787, 10, -4 }, { -24774, 10, -4 }, { 22985, 10, -4 }, { 9566, 10, -4 }, { 6402, 10, -4 }, { 17349, 10, -4 }, { 30464, 10, -4 }, { 18588, 10, -4 }, { 27418, 10, -4 }, { -45121, 10, -4 }, { 18843, 10, -4 }, { 5351, 10, -4 } }, z { { 2387, 10, -4 }, { -6978, 10, -4 }, { 11026, 10, -4 }, { 3636, 10, -4 }, { -662, 10, -3 }, { 4787, 10, -4 }, { 894, 10, -4 }, { 3503, 10, -4 }, { -4101, 10, -4 }, { -4892, 10, -4 }, { -6305, 10, -4 }, { 3511, 10, -4 }, { 6616, 10, -4 }, { -1931, 10, -4 }, { -4974, 10, -4 }, { -1316, 10, -3 }, { 9912, 10, -4 }, { 6232, 10, -4 }, { 159, 10, -4 }, { -3703, 10, -4 }, { -14353, 10, -4 }, { -15213, 10, -4 }, { 10787, 10, -4 }, { 14597, 10, -4 }, { -1123, 10, -3 }, { -11334, 10, -4 }, { -16689, 10, -4 }, { -9902, 10, -4 }, { -21785, 10, -4 }, { 13994, 10, -4 }, { 7115, 10, -4 }, { 18016, 10, -4 }, { 9362, 10, -4 }, { -2, 10, -1 }, { -1777, 10, -4 }, { -6747, 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 "042ACA2C00000001" }, { 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 { 607607, 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 { 6931, 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 { "10090160 65 18335414686344935751", "10616163 171 18342175553654334535", "11069576 57 18055325000113288647", "11370993 70 18408037424922206863", "11759241 127 18040715857512154229", "12553582 1 17257659915318363491", "12714826 92 12103299169649823067", "12730499 353 18335994099055780379", "12788726 201 17274264925342778137", "128620 24 18341891905059993165", "13052359 8 18191868040233465130", "13583140 156 16081656706632957464", "14178342 30 17908410364726377346", "14787075 74 17844520213500499776", "15852999 172 17967543375673515922", "173720 79 18116415115770974250", "18186145 218 18131082545072322472", "19784866 135 9582425758493820212", "200 152 18411980265351425269", "20645477 70 18262798458985746375", "21054139 6 18341600573191471327", "21344244 181 17631189617410457830", "21524375 3 18261112984969556416", "21618674 54 18339358553155299749", "22182313 1 18191896563111381738", "22393880 68 18341335483092742028", "2255824 54 18265057920762878226", "23402539 116 18341325695020542668", "23402655 69 18409730630111683989", "23559900 14 18125148343119597627", "23598291 2 17914066299689468185", "2748010 2 18191613967290274362", "2871803 45 18343301457396916189", "3060560 45 18408608050251068942", "33824 294 18408603634555397699", "474 4 18186528717068649244", "5104073 3 18409731716748823737", "53777708 50 18126289640658172329", "57096353 35 18413388739472319533", "58051976 378 18342175548731268887", "59755656 520 18335975480636133966", "603831 33 18201992210389726821", "67856867 119 18337380552805403786", "6992083 37 16902443970644378488", "7364860 26 18196373615529590674", "7832392 63 17764313842568145336", "81228 2 17691138445106076986", "81539 233 18260548905028539414", "8272917 22 18338801092122493239", "84936 182 18271527481746166408", "8509985 295 8790888493014506015", "9709674 26 18338241436340779867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36232, 10, -2 }, { 879, 10, -2 }, { 292, 10, -2 }, { 96, 10, -2 }, { 79, 10, -1 }, { 307, 10, -2 }, { -3, 10, -2 }, { -449, 10, -2 }, { -224, 10, -2 }, { -109, 10, -2 }, { 36, 10, -2 }, { -6, 10, -1 }, { -15, 10, -2 }, { -32, 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 { 772285, 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 { 2036, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 25, 26, 59, 49, 9, 5, 56, 21, 23, 47, 19, 39, 20, 16, 14, 10, 54, 22, 40, 57, 6, 55, 13, 48, 42, 15, 53, 32, 24, 58, 12, 7, 62, 11, 18, 50, 43, 52, 31, 8, 41, 38, 17, 51, 45, 28, 3, 34, 2, 44, 33, 27, 36, 46, 4, 35, 29, 60, 30, 61 } } } } }, 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 { "22", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.54", "14 0.56", "15 0.28", "18 0.04", "19 0.43", "2 -0.56", "20 0.72", "3 -0.56", "33 0.15", "34 0.4", "35 0.37", "36 0.37", "4 -0.68", "5 -0.57", "6 0.31", "7 -0.71", "8 -0.57", "9 -0.8" } }, { 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 { 42, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 9 donor", "3 14 16 17 hydrophobe", "3 6 8 18 cation", "3 7 8 19 cation", "5 1 2 10 11 14 rings", "5 3 10 11 12 13 rings", "5 6 7 8 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }