PC-Compounds ::= { { id { id cid 46891218 }, 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 }, element { cl, cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24 }, aid2 { 19, 25, 8, 14, 13, 11, 12, 13, 13, 15, 35, 21, 22, 9, 10, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 17, 18, 16, 36, 37, 19, 20, 21, 38, 22, 39, 23, 24, 40, 41, 42, 25, 43, 25, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37378, 10, -4 }, { 60876, 10, -4 }, { -32747, 10, -4 }, { 17674, 10, -4 }, { -776, 10, -4 }, { 21212, 10, -4 }, { -73988, 10, -4 }, { -25938, 10, -4 }, { -15831, 10, -4 }, { -18963, 10, -4 }, { -7247, 10, -4 }, { -1018, 10, -3 }, { 13011, 10, -4 }, { -46312, 10, -4 }, { 35617, 10, -4 }, { 41883, 10, -4 }, { -51589, 10, -4 }, { -54858, 10, -4 }, { 43066, 10, -4 }, { 4657, 10, -3 }, { -6537, 10, -3 }, { -68493, 10, -4 }, { 48937, 10, -4 }, { 52443, 10, -4 }, { 53627, 10, -4 }, { -32937, 10, -4 }, { -21015, 10, -4 }, { -9432, 10, -4 }, { -12852, 10, -4 }, { -26423, 10, -4 }, { -21, 10, -3 }, { -13493, 10, -4 }, { -16304, 10, -4 }, { -4897, 10, -4 }, { 17478, 10, -4 }, { 38251, 10, -4 }, { 39387, 10, -4 }, { -45264, 10, -4 }, { -51018, 10, -4 }, { 45722, 10, -4 }, { -69986, 10, -4 }, { -75581, 10, -4 }, { 49867, 10, -4 }, { 5605, 10, -3 } }, y { { 3757, 10, -4 }, { 34116, 10, -4 }, { 8828, 10, -4 }, { -21617, 10, -4 }, { -17761, 10, -4 }, { -17121, 10, -4 }, { 8463, 10, -4 }, { -3555, 10, -4 }, { -2166, 10, -4 }, { -7404, 10, -4 }, { -14712, 10, -4 }, { -19755, 10, -4 }, { -19026, 10, -4 }, { 8707, 10, -4 }, { -1805, 10, -3 }, { -4912, 10, -4 }, { 4864, 10, -4 }, { 12427, 10, -4 }, { 5475, 10, -4 }, { -3227, 10, -4 }, { 4913, 10, -4 }, { 12137, 10, -4 }, { 17546, 10, -4 }, { 8843, 10, -4 }, { 19231, 10, -4 }, { -1166, 10, -3 }, { -189, 10, -4 }, { 6568, 10, -4 }, { 1031, 10, -4 }, { -916, 10, -3 }, { -13383, 10, -4 }, { -23348, 10, -4 }, { -28526, 10, -4 }, { -21917, 10, -4 }, { -14602, 10, -4 }, { -25798, 10, -4 }, { -21639, 10, -4 }, { 1982, 10, -4 }, { 15462, 10, -4 }, { -11207, 10, -4 }, { 2021, 10, -4 }, { 14944, 10, -4 }, { 25659, 10, -4 }, { 10015, 10, -4 } }, z { { -28073, 10, -4 }, { 9647, 10, -4 }, { 2969, 10, -4 }, { 15027, 10, -4 }, { 1526, 10, -4 }, { -7172, 10, -4 }, { -2874, 10, -4 }, { 1339, 10, -4 }, { -10067, 10, -4 }, { 1441, 10, -3 }, { -11327, 10, -4 }, { 12596, 10, -4 }, { 388, 10, -3 }, { 1047, 10, -4 }, { -6307, 10, -4 }, { -2629, 10, -4 }, { -11231, 10, -4 }, { 11366, 10, -4 }, { -11864, 10, -4 }, { 10402, 10, -4 }, { -12667, 10, -4 }, { 8919, 10, -4 }, { -807, 10, -3 }, { 14194, 10, -4 }, { 4959, 10, -4 }, { -1167, 10, -4 }, { -19516, 10, -4 }, { -8243, 10, -4 }, { 17884, 10, -4 }, { 2225, 10, -3 }, { -19522, 10, -4 }, { -13919, 10, -4 }, { 10192, 10, -4 }, { 21931, 10, -4 }, { -16208, 10, -4 }, { 997, 10, -4 }, { -15948, 10, -4 }, { -19548, 10, -4 }, { 21043, 10, -4 }, { 17731, 10, -4 }, { -22051, 10, -4 }, { 16639, 10, -4 }, { -1526, 10, -3 }, { 24381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB80D200000002" }, { 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 { 633572, 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 { 35522, 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 16877950450955366701", "10074138 170 16950850326998932587", "10319926 262 14924216076202435879", "10533779 1 18196923582188474848", "10928967 22 10735884932739706980", "117089 54 8213048987775401472", "11961588 58 18272083920254808075", "12422481 6 16298384652087900839", "12633257 1 16081088220935637642", "12760667 363 9295291642652890295", "12821665 9 18201150070688242415", "13533116 47 18336550395899404590", "13782708 43 8718823163930116019", "13955234 65 18116994386205436666", "14211702 104 8862069772270334249", "14216079 64 9223232944945777441", "14251757 52 18130790002423903913", "14347424 109 12396301460647329374", "14461889 52 17749400277819380515", "14528608 73 17917992758970676631", "14681490 219 17988923353754470697", "15183329 4 15841555163059254153", "15238133 3 17896043308010814740", "15475509 35 12468627344914267556", "15475509 8 12823302290948229915", "1979834 28 17603589595151998470", "20567600 234 17385452020461729199", "20715895 44 18341894134570097784", "21033648 29 18115026424527888714", "21298829 104 18273215321983569744", "21521721 280 18341619192375781515", "2215653 11 12103556477304527197", "2303208 19 13686285890824847575", "23522609 53 17131568150184368611", "23559900 14 17823149938300351922", "270888 7 18269271425962749360", "2748736 6 18410008844934027353", "2838139 119 18411979122578719229", "3004659 81 15625946374702857254", "312425 54 13407082521689707385", "3472631 163 18130505327290064004", "34797466 226 17560807615074224317", "3680242 22 17603301548954108090", "4072396 5 14635156690117108443", "4340502 62 17603587400534551427", "439807 62 12967140388718152852", "465052 167 8142086476946810168", "474113 269 12685086025894417409", "5104073 3 15936981858595562512", "513202 73 9007066764297110419", "5372103 7 15553017018821398826", "54039377 194 8357995385546424928", "543368 44 18343862221855516381", "59682541 52 16701752587919092940", "6036956 94 17113812449855691140", "6898599 12 17988075733194220319", "7970288 3 8358269141875963016", "960060 61 13686300171290458534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49155, 10, -2 }, { 1923, 10, -2 }, { 261, 10, -2 }, { 18, 10, -1 }, { 1919, 10, -2 }, { 61, 10, -2 }, { 7, 10, -1 }, { 1624, 10, -2 }, { 8, 10, -2 }, { -391, 10, -2 }, { -87, 10, -2 }, { -118, 10, -2 }, { -7, 10, -2 }, { 53, 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 { 1022613, 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 { 2795, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 64, 69, 105, 41, 79, 103, 59, 68, 111, 33, 18, 77, 16, 101, 58, 72, 43, 61, 42, 93, 47, 113, 44, 52, 107, 19, 11, 30, 92, 76, 71, 109, 25, 112, 62, 65, 96, 87, 54, 106, 104, 88, 51, 53, 78, 35, 20, 95, 9, 81, 55, 60, 97, 14, 1, 73, 83, 90, 22, 27, 23, 102, 85, 98, 49, 108, 86, 89, 100, 12, 37, 80, 46, 21, 67, 13, 48, 94, 5, 82, 40, 8, 50, 24, 63, 75, 110, 29, 99, 6, 57, 26, 70, 34, 56, 38, 84, 10, 31, 74, 3, 28, 66, 17, 45, 7, 15, 36, 114, 39, 32, 4, 91 } } } } }, 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 { "31", "1 -0.18", "11 0.3", "12 0.3", "13 0.69", "14 0.08", "15 0.44", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 -0.15", "21 0.16", "22 0.16", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.36", "35 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.66", "6 -0.73", "7 -0.62", "8 0.28" } }, { 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 { 72, 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 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "6 16 19 20 23 24 25 rings", "6 5 8 9 10 11 12 rings", "6 7 14 17 18 21 22 rings" } } }, count { heavy-atom 25, 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 2 } } }