PC-Compounds ::= { { id { id cid 69895436 }, 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 }, element { br, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 26, 8, 10, 9, 11, 14, 25, 16, 18, 19, 15, 20, 16, 20, 9, 14, 32, 33, 34, 11, 13, 17, 13, 15, 16, 35, 36, 37, 17, 38, 21, 22, 23, 24, 39, 26, 40, 27, 41, 28, 42, 29, 43, 47, 48, 49, 30, 30, 44, 31, 45, 31, 46, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 14, below 32, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -4335, 10, -4 }, { 29703, 10, -4 }, { 40875, 10, -4 }, { 45733, 10, -4 }, { -19979, 10, -4 }, { -2757, 10, -4 }, { -22161, 10, -4 }, { 42933, 10, -4 }, { 48605, 10, -4 }, { 22039, 10, -4 }, { 27415, 10, -4 }, { -91, 10, -4 }, { 8289, 10, -4 }, { 51429, 10, -4 }, { 5188, 10, -4 }, { -13921, 10, -4 }, { 18997, 10, -4 }, { -16598, 10, -4 }, { -29787, 10, -4 }, { -15997, 10, -4 }, { -12752, 10, -4 }, { -1722, 10, -3 }, { -42735, 10, -4 }, { -26208, 10, -4 }, { 53213, 10, -4 }, { -9528, 10, -4 }, { -13996, 10, -4 }, { -52105, 10, -4 }, { -35575, 10, -4 }, { -1015, 10, -3 }, { -48524, 10, -4 }, { 42152, 10, -4 }, { 4863, 10, -3 }, { 58893, 10, -4 }, { 455, 10, -3 }, { 61696, 10, -4 }, { 51574, 10, -4 }, { 23353, 10, -4 }, { -22341, 10, -4 }, { -12395, 10, -4 }, { -19954, 10, -4 }, { -45704, 10, -4 }, { -16146, 10, -4 }, { -14429, 10, -4 }, { -62191, 10, -4 }, { -32786, 10, -4 }, { 48367, 10, -4 }, { 6342, 10, -3 }, { 53382, 10, -4 }, { -7661, 10, -4 }, { -55818, 10, -4 } }, y { { -23752, 10, -4 }, { -4225, 10, -4 }, { 20752, 10, -4 }, { -19963, 10, -4 }, { 787, 10, -4 }, { 36591, 10, -4 }, { 22691, 10, -4 }, { 79, 10, -4 }, { 8781, 10, -4 }, { 6059, 10, -4 }, { 18176, 10, -4 }, { 14313, 10, -4 }, { 4022, 10, -4 }, { -12355, 10, -4 }, { 26681, 10, -4 }, { 12981, 10, -4 }, { 28403, 10, -4 }, { -11771, 10, -4 }, { 411, 10, -4 }, { 3406, 10, -3 }, { -11762, 10, -4 }, { -2378, 10, -3 }, { -4145, 10, -4 }, { 461, 10, -3 }, { -31785, 10, -4 }, { -23761, 10, -4 }, { -35778, 10, -4 }, { -4502, 10, -4 }, { 4254, 10, -4 }, { -35769, 10, -4 }, { -303, 10, -4 }, { 5705, 10, -4 }, { 357, 10, -3 }, { 11766, 10, -4 }, { -5416, 10, -4 }, { -9537, 10, -4 }, { -18472, 10, -4 }, { 37867, 10, -4 }, { 42086, 10, -4 }, { -2502, 10, -4 }, { -24153, 10, -4 }, { -7374, 10, -4 }, { 8136, 10, -4 }, { -45125, 10, -4 }, { -8032, 10, -4 }, { 7512, 10, -4 }, { -37201, 10, -4 }, { -29273, 10, -4 }, { -38222, 10, -4 }, { -45205, 10, -4 }, { -579, 10, -4 } }, z { { -45523, 10, -4 }, { 6009, 10, -4 }, { -2982, 10, -4 }, { 22197, 10, -4 }, { -959, 10, -4 }, { -12541, 10, -4 }, { -9257, 10, -4 }, { 9496, 10, -4 }, { -1643, 10, -4 }, { 1219, 10, -4 }, { -3029, 10, -4 }, { -4069, 10, -4 }, { 569, 10, -4 }, { 11683, 10, -4 }, { -8133, 10, -4 }, { -4892, 10, -4 }, { -7508, 10, -4 }, { -7603, 10, -4 }, { 9855, 10, -4 }, { -12862, 10, -4 }, { -21011, 10, -4 }, { -533, 10, -4 }, { 7372, 10, -4 }, { 22665, 10, -4 }, { 2478, 10, -3 }, { -2735, 10, -3 }, { -6873, 10, -4 }, { 177, 10, -2 }, { 32993, 10, -4 }, { -20281, 10, -4 }, { 30511, 10, -4 }, { 18901, 10, -4 }, { -11303, 10, -4 }, { 626, 10, -4 }, { 4359, 10, -4 }, { 14288, 10, -4 }, { 258, 10, -3 }, { -10676, 10, -4 }, { -16421, 10, -4 }, { -26699, 10, -4 }, { 9972, 10, -4 }, { -2573, 10, -4 }, { 2477, 10, -3 }, { -1357, 10, -4 }, { 15764, 10, -4 }, { 4297, 10, -3 }, { 32948, 10, -4 }, { 27821, 10, -4 }, { 15933, 10, -4 }, { -25068, 10, -4 }, { 38553, 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 "042A850C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1308264, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5604, 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 { "10764073 3 17823702958705642157", "11445158 3 15725312856503869845", "11552529 35 17273400897849181590", "11607047 141 14636880763573827817", "12422481 6 18198633141847042779", "12553582 1 18261667186080208196", "12633257 1 17989485234202389000", "14279260 333 17028516264079625770", "14725015 67 15740201820571038930", "14840074 17 18337687406828535156", "14844126 61 18047440397903221520", "15537594 2 18334583486025270524", "15664445 248 13696438870757203745", "15775530 1 17834137250996769781", "16728300 4 18334297535539605451", "17492 89 17895473627468925648", "19319366 153 16249984507163743255", "20505436 4 17909013210615699636", "20554085 129 17060065800770556667", "21033648 29 16486987214326050554", "212916 134 17060350612398564707", "21315759 227 16950834826725348034", "23419403 2 17410804379112736413", "23728640 28 18122880093623197742", "2838139 119 13901632853158207081", "345986 75 17625532767862190967", "376196 1 14619970192200402257", "44880168 125 17988641844929581582", "513202 73 18116153272931803970", "5171179 24 17409393688741264069", "9981440 41 17767102229762893385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61136, 10, -2 }, { 959, 10, -2 }, { 451, 10, -2 }, { 362, 10, -2 }, { 789, 10, -2 }, { 313, 10, -2 }, { -41, 10, -2 }, { -16, 10, -2 }, { -1172, 10, -2 }, { -27, 10, -2 }, { 402, 10, -2 }, { -73, 10, -2 }, { 195, 10, -2 }, { -378, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 134066, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 339, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 94, 46, 105, 35, 109, 85, 60, 32, 110, 90, 53, 113, 82, 79, 47, 111, 93, 42, 40, 28, 92, 41, 75, 55, 96, 68, 106, 62, 25, 19, 70, 107, 33, 98, 71, 73, 61, 36, 99, 20, 95, 77, 30, 69, 102, 37, 91, 21, 18, 83, 49, 50, 5, 88, 67, 11, 6, 65, 84, 31, 45, 7, 51, 57, 9, 52, 104, 87, 54, 2, 8, 86, 89, 26, 17, 27, 66, 44, 4, 59, 114, 103, 78, 24, 58, 10, 72, 23, 101, 43, 100, 29, 64, 3, 97, 38, 56, 76, 34, 63, 39, 112, 48, 16, 14, 13, 108, 15, 12, 80, 74, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.11", "10 0.08", "11 0.08", "13 -0.15", "14 0.28", "15 0.31", "16 0.41", "17 -0.15", "18 0.1", "19 0.1", "2 -0.36", "20 0.47", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.3", "50 0.15", "51 0.15", "6 -0.62", "7 -0.62", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 7 16 cation", "3 6 7 20 cation", "6 10 11 12 13 15 17 rings", "6 18 21 22 26 27 30 rings", "6 19 23 24 28 29 31 rings", "6 2 3 8 9 10 11 rings", "6 6 7 12 15 16 20 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }