PC-Compounds ::= { { id { id cid 21150757 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { i, o, c, c, c, 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, h, h, h, h, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 23, 65, 4, 7, 8, 15, 5, 10, 30, 6, 13, 31, 9, 11, 32, 12, 14, 33, 11, 34, 35, 16, 17, 19, 12, 36, 37, 38, 39, 40, 41, 18, 42, 43, 22, 24, 44, 45, 46, 47, 18, 20, 21, 48, 49, 50, 51, 52, 23, 53, 54, 23, 55, 56, 25, 57, 58, 59, 60, 61, 62, 26, 63, 64, 27, 66, 67, 28, 29, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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 3, above 4, top 7, bottom 8, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 10, bottom 5, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 14, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 17, bottom 16, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 22, bottom 24, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 21, bottom 20, below 59, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 32023, 10, -4 }, { 7351, 10, -3 }, { -9109, 10, -4 }, { -2207, 10, -4 }, { 13076, 10, -4 }, { 18302, 10, -4 }, { -23884, 10, -4 }, { -4638, 10, -4 }, { 34037, 10, -4 }, { -9578, 10, -4 }, { 1067, 10, -3 }, { -24071, 10, -4 }, { 1934, 10, -3 }, { -3435, 10, -3 }, { -6, 10, -1 }, { 40734, 10, -4 }, { 38852, 10, -4 }, { 33962, 10, -4 }, { 38411, 10, -4 }, { 55596, 10, -4 }, { 53984, 10, -4 }, { -48759, 10, -4 }, { 59334, 10, -4 }, { -3307, 10, -3 }, { -5304, 10, -3 }, { -67163, 10, -4 }, { -7172, 10, -3 }, { -62969, 10, -4 }, { -71274, 10, -4 }, { -4648, 10, -4 }, { 13348, 10, -4 }, { 1589, 10, -3 }, { -25862, 10, -4 }, { -8019, 10, -4 }, { -8671, 10, -4 }, { -545, 10, -3 }, { -9095, 10, -4 }, { 13717, 10, -4 }, { 13247, 10, -4 }, { -27485, 10, -4 }, { -30796, 10, -4 }, { 17834, 10, -4 }, { 14322, 10, -4 }, { -32932, 10, -4 }, { -11495, 10, -4 }, { 4465, 10, -4 }, { -8628, 10, -4 }, { 356, 10, -2 }, { 3415, 10, -3 }, { 39223, 10, -4 }, { 34601, 10, -4 }, { 4931, 10, -3 }, { 61048, 10, -4 }, { 5918, 10, -3 }, { 56457, 10, -4 }, { 59086, 10, -4 }, { -55764, 10, -4 }, { -50002, 10, -4 }, { 55395, 10, -4 }, { -31561, 10, -4 }, { -42207, 10, -4 }, { -25123, 10, -4 }, { -52364, 10, -4 }, { -46032, 10, -4 }, { 76773, 10, -4 }, { -7423, 10, -3 }, { -67682, 10, -4 }, { -82065, 10, -4 }, { -52718, 10, -4 }, { -6711, 10, -3 }, { -62604, 10, -4 }, { -61046, 10, -4 }, { -76076, 10, -4 }, { -76655, 10, -4 } }, y { { -27765, 10, -4 }, { 1859, 10, -3 }, { -9937, 10, -4 }, { -4546, 10, -4 }, { -5466, 10, -4 }, { 2404, 10, -4 }, { -8076, 10, -4 }, { -1153, 10, -4 }, { 1436, 10, -4 }, { -1153, 10, -3 }, { -1163, 10, -4 }, { -12698, 10, -4 }, { 13, 10, -3 }, { -15092, 10, -4 }, { -24805, 10, -4 }, { 3485, 10, -4 }, { 12585, 10, -4 }, { 2996, 10, -4 }, { -12377, 10, -4 }, { 6229, 10, -4 }, { 14703, 10, -4 }, { -12479, 10, -4 }, { 17454, 10, -4 }, { -10617, 10, -4 }, { 2237, 10, -4 }, { 4212, 10, -4 }, { 18935, 10, -4 }, { 27002, 10, -4 }, { 25307, 10, -4 }, { 6173, 10, -4 }, { -16063, 10, -4 }, { 12982, 10, -4 }, { 273, 10, -3 }, { 9186, 10, -4 }, { -4454, 10, -4 }, { -21466, 10, -4 }, { -5774, 10, -4 }, { -10913, 10, -4 }, { 609, 10, -3 }, { -23059, 10, -4 }, { -6401, 10, -4 }, { -7029, 10, -4 }, { 9409, 10, -4 }, { -25965, 10, -4 }, { -28353, 10, -4 }, { -26581, 10, -4 }, { -31423, 10, -4 }, { 10353, 10, -4 }, { 22132, 10, -4 }, { 4738, 10, -4 }, { -14114, 10, -4 }, { -1303, 10, -3 }, { -2923, 10, -4 }, { 8842, 10, -4 }, { 23133, 10, -4 }, { 6043, 10, -4 }, { -17854, 10, -4 }, { -16973, 10, -4 }, { 27029, 10, -4 }, { 18, 10, -3 }, { -13064, 10, -4 }, { -15985, 10, -4 }, { 6513, 10, -4 }, { 77, 10, -2 }, { 20382, 10, -4 }, { -1604, 10, -4 }, { 134, 10, -4 }, { 19216, 10, -4 }, { 28185, 10, -4 }, { 37064, 10, -4 }, { 22291, 10, -4 }, { 26792, 10, -4 }, { 35152, 10, -4 }, { 19152, 10, -4 } }, z { { 2791, 10, -4 }, { -1559, 10, -4 }, { -3407, 10, -4 }, { 928, 10, -3 }, { 8717, 10, -4 }, { -3653, 10, -4 }, { 829, 10, -4 }, { -15175, 10, -4 }, { -4901, 10, -4 }, { 20666, 10, -4 }, { -16708, 10, -4 }, { 1559, 10, -3 }, { 21578, 10, -4 }, { -7707, 10, -4 }, { -6441, 10, -4 }, { 876, 10, -3 }, { -14663, 10, -4 }, { 20363, 10, -4 }, { -10343, 10, -4 }, { 8817, 10, -4 }, { -1483, 10, -3 }, { -284, 10, -3 }, { -823, 10, -4 }, { -22323, 10, -4 }, { -2084, 10, -4 }, { 3517, 10, -4 }, { 3606, 10, -4 }, { 13238, 10, -4 }, { -10292, 10, -4 }, { 10227, 10, -4 }, { 8954, 10, -4 }, { -1701, 10, -4 }, { 754, 10, -4 }, { -13717, 10, -4 }, { -24748, 10, -4 }, { 22735, 10, -4 }, { 29967, 10, -4 }, { -20577, 10, -4 }, { -24515, 10, -4 }, { 16639, 10, -4 }, { 21518, 10, -4 }, { 29753, 10, -4 }, { 24593, 10, -4 }, { -7346, 10, -4 }, { -15208, 10, -4 }, { -8779, 10, -4 }, { 1868, 10, -4 }, { -24895, 10, -4 }, { -11938, 10, -4 }, { 29719, 10, -4 }, { -20456, 10, -4 }, { -11271, 10, -4 }, { 6176, 10, -4 }, { 18857, 10, -4 }, { -21404, 10, -4 }, { -1922, 10, -3 }, { -9368, 10, -4 }, { 7094, 10, -4 }, { 28, 10, -2 }, { -23291, 10, -4 }, { -27879, 10, -4 }, { -27536, 10, -4 }, { -1213, 10, -3 }, { 4271, 10, -4 }, { 7425, 10, -4 }, { -2536, 10, -4 }, { 13688, 10, -4 }, { 7245, 10, -4 }, { 9593, 10, -4 }, { 14544, 10, -4 }, { 23117, 10, -4 }, { -13892, 10, -4 }, { -10076, 10, -4 }, { -17576, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0142BC2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1216198, 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 { 50846, 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 14634868686351998260", "10554248 39 18058439907943153127", "10693767 8 14045752478093808172", "10906281 52 17749400303398974318", "11578821 258 18047193240275680724", "11646440 116 16226045604532086276", "12011746 2 16271653377175266770", "12035758 1 15502094163455293785", "12236239 1 18114457946028612378", "12422481 6 18041841684894851413", "12788726 201 18114167640768342556", "12838862 33 15554441917277201808", "13140716 1 15793150383227236702", "13583140 156 18059295482207900091", "13690498 29 16987707073954588959", "13782708 43 11023836062791328612", "14849402 71 17386576897945472533", "14931854 50 16917080975019581932", "15183329 4 16917067729488095235", "15188451 53 8142084252396493177", "15238133 3 18408316709434149728", "15840311 113 18189337879858231309", "17913733 40 16515401842373551233", "18222031 100 14189576329736771474", "20511986 3 17917704716931247030", "21033648 29 18201709695498070216", "21267235 1 15502647179608419082", "21424621 283 18409450276242393203", "21521239 73 13973962103998860517", "21623969 137 14779264207069929545", "21756936 100 18187364359592156835", "21781055 127 17821455656245085492", "21792934 111 14273727440132993111", "22122407 14 18189629387277996537", "22149856 69 14563099057677591613", "2215653 11 15339122354999609862", "22393880 68 16773507875734965551", "23559900 14 15482389858487072610", "23569914 152 15980909289672575877", "23576562 1 16629667591573643053", "3178227 256 15357699695178748396", "3633792 109 17988652844008101126", "3882209 13 15980064847430427359", "392239 28 16153708756300141981", "394071 54 17385726906410020868", "397830 11 12180135323063840599", "4058900 60 18202291273063004575", "4093350 32 18334011684213168466", "4098825 35 18411419479834570438", "4340502 62 16370723738229362210", "465052 167 11386368144929677034", "474113 269 16845017780703256798", "5104073 3 15141503763286249533", "5385378 56 17313099726794634234", "59755656 215 16559037085933398584", "6086070 43 17274812575789097899", "6328613 192 18343022173133127193", "999808 66 13045939110189688209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60287, 10, -2 }, { 1787, 10, -2 }, { 257, 10, -2 }, { 196, 10, -2 }, { 1769, 10, -2 }, { 8, 10, -2 }, { -24, 10, -2 }, { 1616, 10, -2 }, { 42, 10, -2 }, { 91, 10, -2 }, { 14, 10, -2 }, { -31, 10, -2 }, { -3, 10, -2 }, { -115, 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 { 1231006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3574, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 6, 3, 4, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.19", "13 0.14", "16 -0.28", "18 -0.29", "19 0.19", "2 -0.68", "20 0.14", "23 0.28", "50 0.15", "65 0.4", "9 0.14" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "3 27 28 29 hydrophobe", "5 14 22 25 26 27 hydrophobe", "5 3 4 7 10 12 rings", "6 3 4 5 6 8 11 rings", "6 5 6 9 13 16 18 rings", "6 9 16 17 20 21 23 rings" } } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }