PC-Compounds ::= { { id { id cid 71281542 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17 }, aid2 { 12, 13, 10, 26, 11, 27, 13, 28, 14, 30, 15, 9, 15, 23, 16, 34, 35, 10, 13, 18, 11, 19, 12, 20, 14, 21, 22, 24, 25, 16, 17, 29, 31, 32, 33 }, order { single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 13, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 4, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 17, bottom 15, below 29, 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 }, conformers { { x { { -2165, 10, -3 }, { 3031, 10, -4 }, { -24209, 10, -4 }, { -3559, 10, -4 }, { -48552, 10, -4 }, { 26075, 10, -4 }, { 14194, 10, -4 }, { 49111, 10, -4 }, { 984, 10, -4 }, { -4535, 10, -4 }, { -1927, 10, -3 }, { -27349, 10, -4 }, { -8412, 10, -4 }, { -41861, 10, -4 }, { 25753, 10, -4 }, { 38256, 10, -4 }, { 41995, 10, -4 }, { 202, 10, -3 }, { -3215, 10, -4 }, { -20138, 10, -4 }, { -27333, 10, -4 }, { -8545, 10, -4 }, { 14868, 10, -4 }, { -46971, 10, -4 }, { -42449, 10, -4 }, { 199, 10, -3 }, { -23878, 10, -4 }, { -6875, 10, -4 }, { 36495, 10, -4 }, { -5775, 10, -3 }, { 4381, 10, -3 }, { 51009, 10, -4 }, { 33896, 10, -4 }, { 46883, 10, -4 }, { 57625, 10, -4 } }, y { { -11804, 10, -4 }, { 20784, 10, -4 }, { 24468, 10, -4 }, { -26464, 10, -4 }, { -10614, 10, -4 }, { 4311, 10, -4 }, { -4612, 10, -4 }, { -7013, 10, -4 }, { -2908, 10, -4 }, { 10946, 10, -4 }, { 12279, 10, -4 }, { 382, 10, -4 }, { -13995, 10, -4 }, { 738, 10, -4 }, { -806, 10, -4 }, { -3847, 10, -4 }, { 8155, 10, -4 }, { -3683, 10, -4 }, { 13074, 10, -4 }, { 13001, 10, -4 }, { 153, 10, -4 }, { -14555, 10, -4 }, { -8143, 10, -4 }, { 9754, 10, -4 }, { 262, 10, -4 }, { 19115, 10, -4 }, { 23752, 10, -4 }, { -33389, 10, -4 }, { -12554, 10, -4 }, { -10199, 10, -4 }, { 17073, 10, -4 }, { 6149, 10, -4 }, { 1059, 10, -3 }, { -15559, 10, -4 }, { -8975, 10, -4 } }, z { { -1936, 10, -4 }, { -5548, 10, -4 }, { 3116, 10, -4 }, { -2053, 10, -4 }, { 3376, 10, -4 }, { -1408, 10, -3 }, { 3731, 10, -4 }, { -3996, 10, -4 }, { -1957, 10, -4 }, { 1539, 10, -4 }, { -2373, 10, -4 }, { 2875, 10, -4 }, { 291, 10, -3 }, { -1808, 10, -4 }, { -2907, 10, -4 }, { 525, 10, -3 }, { 13859, 10, -4 }, { -12867, 10, -4 }, { 1222, 10, -3 }, { -13282, 10, -4 }, { 13858, 10, -4 }, { 13872, 10, -4 }, { 13235, 10, -4 }, { 1703, 10, -4 }, { -12733, 10, -4 }, { -1507, 10, -3 }, { 12809, 10, -4 }, { 3913, 10, -4 }, { 11671, 10, -4 }, { 251, 10, -4 }, { 7749, 10, -4 }, { 19749, 10, -4 }, { 20826, 10, -4 }, { -9087, 10, -4 }, { 1254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FAB8600000001" }, { 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 { 293325, 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 { 71112, 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 { "11132069 177 18409448072570729229", "11401426 45 18411411817908112071", "12236239 1 17676206866720840838", "12251169 10 18410285952350685696", "13140716 1 18194406808545164339", "13581323 91 18409164403034489870", "13690532 89 18334577957932881615", "13862211 1 18409444817313118643", "14115302 16 17894917377036816102", "14614273 12 18115865201059237533", "14993402 34 18333452044951174719", "15042514 8 18337956813084813699", "16945 1 18410865369013352599", "17846911 113 18411696590865928539", "18186145 218 17917716743071485608", "18522853 276 18408602569487975777", "200 152 15574711391547332697", "20028762 73 17985270918325500183", "20510252 161 18273213062703697433", "20528008 55 18272927245825883770", "20645476 183 17459771386716123166", "20645477 56 18343012333331137442", "20645477 70 14273724132765173168", "21029758 27 18186526522556398493", "21267235 1 18335430053738154594", "23402539 116 18341604928140421455", "23463225 33 18260829246112765274", "23532345 42 18408597076446441360", "23557571 272 18272939301904831948", "23559900 14 18343022220667664540", "2748010 2 18121790422029306039", "43471831 8 18262514775916278675", "5104073 3 18339641114384132402", "5374978 207 18409444821470578896", "537710 114 18334299785638445573", "69090 78 18059850683876457598", "77492 1 17675928690220952316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30467, 10, -2 }, { 853, 10, -2 }, { 195, 10, -2 }, { 88, 10, -2 }, { 283, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { -74, 10, -2 }, { 116, 10, -2 }, { -115, 10, -2 }, { -3, 10, -2 }, { 8, 10, -1 }, { 15, 10, -2 }, { 29, 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 { 60705, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1773, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 32, 99, 100, 53, 31, 6, 10, 91, 43, 56, 73, 23, 75, 74, 68, 86, 85, 61, 11, 97, 101, 45, 30, 25, 98, 12, 92, 38, 60, 88, 37, 65, 7, 26, 18, 72, 41, 24, 27, 54, 35, 15, 22, 80, 84, 3, 79, 76, 87, 42, 93, 64, 89, 83, 2, 63, 28, 59, 44, 55, 90, 49, 67, 34, 70, 20, 13, 9, 96, 66, 94, 77, 57, 17, 36, 102, 78, 51, 62, 47, 33, 52, 71, 39, 21, 19, 69, 40, 46, 8, 14, 82, 4, 16, 5, 29, 48, 58, 95, 50, 81 } } } } }, 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 { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.57", "16 0.33", "2 -0.68", "23 0.37", "26 0.4", "27 0.4", "28 0.4", "3 -0.68", "30 0.4", "34 0.36", "35 0.36", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 -0.99", "9 0.3" } }, { 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 { 52, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }