PC-Compounds ::= { { id { id cid 64962660 }, 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 { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 10, 11, 6, 10, 12, 7, 11, 26, 8, 11, 22, 9, 10, 23, 13, 14, 24, 15, 16, 25, 17, 18, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 39, 21, 40, 21, 41, 42 }, order { single, double, double, 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, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 10, below 23, parity any, 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 }, conformers { { x { { -18685, 10, -4 }, { 2575, 10, -4 }, { 19575, 10, -4 }, { -2344, 10, -4 }, { 23558, 10, -4 }, { 2721, 10, -4 }, { 21045, 10, -4 }, { 4142, 10, -4 }, { 29891, 10, -4 }, { 6246, 10, -4 }, { 15845, 10, -4 }, { -16414, 10, -4 }, { 13292, 10, -4 }, { -9543, 10, -4 }, { 4467, 10, -3 }, { 26727, 10, -4 }, { -24728, 10, -4 }, { -21638, 10, -4 }, { -38266, 10, -4 }, { -35177, 10, -4 }, { -43492, 10, -4 }, { -4239, 10, -4 }, { 23224, 10, -4 }, { 8596, 10, -4 }, { 27951, 10, -4 }, { 32545, 10, -4 }, { 23709, 10, -4 }, { 13291, 10, -4 }, { 9954, 10, -4 }, { -8432, 10, -4 }, { -16274, 10, -4 }, { -14509, 10, -4 }, { 47971, 10, -4 }, { 46853, 10, -4 }, { 50863, 10, -4 }, { 28545, 10, -4 }, { 33142, 10, -4 }, { 164, 10, -2 }, { -15272, 10, -4 }, { -44882, 10, -4 }, { -39242, 10, -4 }, { -54033, 10, -4 } }, y { { 7626, 10, -4 }, { 2014, 10, -3 }, { -22263, 10, -4 }, { -152, 10, -4 }, { -2154, 10, -4 }, { -13867, 10, -4 }, { 6077, 10, -4 }, { -21841, 10, -4 }, { 18484, 10, -4 }, { 9797, 10, -4 }, { -13181, 10, -4 }, { 2501, 10, -4 }, { -33903, 10, -4 }, { -26329, 10, -4 }, { 14592, 10, -4 }, { 2719, 10, -3 }, { 611, 10, -3 }, { 1355, 10, -4 }, { 8574, 10, -4 }, { 3817, 10, -4 }, { 7428, 10, -4 }, { -19047, 10, -4 }, { 82, 10, -4 }, { -15681, 10, -4 }, { 24413, 10, -4 }, { -1626, 10, -4 }, { -3096, 10, -3 }, { -4023, 10, -3 }, { -4015, 10, -3 }, { -32096, 10, -4 }, { -18127, 10, -4 }, { -3282, 10, -3 }, { 10129, 10, -4 }, { 7563, 10, -4 }, { 23487, 10, -4 }, { 21942, 10, -4 }, { 3608, 10, -3 }, { 30783, 10, -4 }, { -1391, 10, -4 }, { 11393, 10, -4 }, { 2938, 10, -4 }, { 9348, 10, -4 } }, z { { 23672, 10, -4 }, { 9722, 10, -4 }, { -18132, 10, -4 }, { -1028, 10, -4 }, { -7805, 10, -4 }, { -3096, 10, -4 }, { 3836, 10, -4 }, { 9833, 10, -4 }, { 3643, 10, -4 }, { 4115, 10, -4 }, { -10724, 10, -4 }, { -3043, 10, -4 }, { 7759, 10, -4 }, { 14943, 10, -4 }, { 3719, 10, -4 }, { -8514, 10, -4 }, { 7558, 10, -4 }, { -15925, 10, -4 }, { 5278, 10, -4 }, { -18206, 10, -4 }, { -7605, 10, -4 }, { -9839, 10, -4 }, { 12742, 10, -4 }, { 17727, 10, -4 }, { 12676, 10, -4 }, { -12482, 10, -4 }, { 6134, 10, -4 }, { 16714, 10, -4 }, { -597, 10, -4 }, { 24196, 10, -4 }, { 17151, 10, -4 }, { 7641, 10, -4 }, { -571, 10, -3 }, { 11828, 10, -4 }, { 5349, 10, -4 }, { -17953, 10, -4 }, { -8504, 10, -4 }, { -8584, 10, -4 }, { -24298, 10, -4 }, { 1343, 10, -3 }, { -28239, 10, -4 }, { -9383, 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 "03DF406400000001" }, { 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 { 914958, 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 { 35521, 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 { "10165383 225 17609541260093173199", "10871710 139 16237894225079803004", "11582403 64 16229377133623116591", "11725454 13 16589958664811405823", "12553582 1 17836656223161025911", "12592029 89 18261379044981678800", "12716301 132 18049991492196229130", "12730499 353 18259984843417034109", "12788726 201 17473803492044703858", "13009979 54 16915666869469082327", "13134695 92 17682660836329928443", "13140716 1 18410857702655082578", "13149001 5 18193869013962488486", "13380535 76 18341614862515691300", "13583140 156 17241046629809309824", "14251764 3 17894627045784715652", "14787075 74 18126570244094164451", "15309172 13 18260827150226961453", "15852999 172 18339359777009722664", "16752209 62 17977369857331009898", "16945 1 18335985250927323566", "17349148 13 18272086106635553544", "1813 80 17768527188358763550", "18186145 218 18408889529095654212", "18219364 16 18261964040965586369", "19765921 60 18341319080881500947", "204376 136 18261107517012153148", "20600515 1 17050746146264544393", "20645477 70 18271517590546850765", "21524375 3 18340758359974025404", "22112679 90 17700128799166565675", "22182313 1 17984164788030502454", "2255824 54 18340767022791446039", "22907989 373 17616542095292965124", "23419403 2 17909029583009868286", "23493267 7 18191307281061212688", "23557571 272 16805614625110625633", "23558518 356 18198081221359445544", "23598288 3 17834390508222572236", "23598291 2 17916031149023590801", "238 59 18410290311510174615", "25 1 18342173396905356252", "2748010 2 18126869293976661222", "298252 57 17774713285631374214", "34934 24 17846779581516072041", "352729 6 18196945572151010896", "394222 165 18340190943059489546", "404807 14 15764464928882862718", "4340502 62 18336555979889269283", "474 4 18411980277714178693", "495365 180 17678444274194134455", "633830 44 18341339915847345533", "6992083 37 16767626330260539955", "77492 1 17774716464239410761", "81228 2 17255944092988906705", "9981440 41 16334943662677463288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41234, 10, -2 }, { 642, 10, -2 }, { 311, 10, -2 }, { 176, 10, -2 }, { 141, 10, -2 }, { 241, 10, -2 }, { 1, 10, -1 }, { -456, 10, -2 }, { -117, 10, -2 }, { -264, 10, -2 }, { 56, 10, -2 }, { 105, 10, -2 }, { 21, 10, -2 }, { 5, 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 { 854526, 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 { 2355, 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, 31, 7, 6, 10, 9, 3, 13, 14, 30, 4, 2, 20, 23, 16, 8, 24, 17, 19, 5, 27, 18, 28, 29, 32, 12, 15, 22, 11, 21, 25, 26 } } } } }, 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 { "20", "1 -0.18", "10 0.57", "11 0.57", "12 0.12", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "26 0.37", "3 -0.57", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 0.36", "7 0.36" } }, { 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 { 38, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 8 13 14 hydrophobe", "3 9 15 16 hydrophobe", "6 12 17 18 19 20 21 rings", "6 4 5 6 7 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }