PC-Compounds ::= { { id { id cid 54067381 }, 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 { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 5, 17, 44, 17, 5, 6, 18, 19, 7, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 39, 40, 41, 42, 43 }, order { 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, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 20, 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 }, conformers { { x { { -4041, 10, -4 }, { 81946, 10, -4 }, { 72597, 10, -4 }, { -17348, 10, -4 }, { -4165, 10, -4 }, { -29832, 10, -4 }, { 8406, 10, -4 }, { -42557, 10, -4 }, { 21012, 10, -4 }, { -55202, 10, -4 }, { 33278, 10, -4 }, { -68034, 10, -4 }, { 46371, 10, -4 }, { -80206, 10, -4 }, { 5871, 10, -3 }, { -92453, 10, -4 }, { 71517, 10, -4 }, { -18943, 10, -4 }, { -16419, 10, -4 }, { -4016, 10, -4 }, { -31447, 10, -4 }, { -28183, 10, -4 }, { 696, 10, -3 }, { 9955, 10, -4 }, { -40757, 10, -4 }, { -44462, 10, -4 }, { 19583, 10, -4 }, { 22837, 10, -4 }, { -56797, 10, -4 }, { -53406, 10, -4 }, { 31599, 10, -4 }, { 34434, 10, -4 }, { -66374, 10, -4 }, { -70076, 10, -4 }, { 45334, 10, -4 }, { 4797, 10, -3 }, { -78071, 10, -4 }, { -8234, 10, -3 }, { 60082, 10, -4 }, { 57172, 10, -4 }, { -95022, 10, -4 }, { -90721, 10, -4 }, { -101058, 10, -4 }, { 90252, 10, -4 } }, y { { 2724, 10, -3 }, { -10802, 10, -4 }, { 483, 10, -4 }, { 2658, 10, -4 }, { 7595, 10, -4 }, { 4674, 10, -4 }, { 2052, 10, -4 }, { -1174, 10, -4 }, { 353, 10, -3 }, { -398, 10, -4 }, { -2201, 10, -4 }, { -5647, 10, -4 }, { -701, 10, -4 }, { -5075, 10, -4 }, { -6136, 10, -4 }, { -11222, 10, -4 }, { -4876, 10, -4 }, { 7337, 10, -4 }, { -8119, 10, -4 }, { 5019, 10, -4 }, { 15343, 10, -4 }, { -62, 10, -4 }, { -8644, 10, -4 }, { 6874, 10, -4 }, { -11703, 10, -4 }, { 3979, 10, -4 }, { -1665, 10, -4 }, { 14084, 10, -4 }, { 10057, 10, -4 }, { -596, 10, -3 }, { -1284, 10, -3 }, { 2768, 10, -4 }, { -16021, 10, -4 }, { 137, 10, -4 }, { -5791, 10, -4 }, { 9911, 10, -4 }, { -10462, 10, -4 }, { 5334, 10, -4 }, { -745, 10, -4 }, { -16759, 10, -4 }, { -5904, 10, -4 }, { -21746, 10, -4 }, { -10688, 10, -4 }, { -10141, 10, -4 } }, z { { -797, 10, -4 }, { -3446, 10, -4 }, { 1388, 10, -3 }, { -6548, 10, -4 }, { -392, 10, -4 }, { 2148, 10, -4 }, { -7156, 10, -4 }, { -4097, 10, -4 }, { 1486, 10, -4 }, { 4522, 10, -4 }, { -5637, 10, -4 }, { -1986, 10, -4 }, { 2214, 10, -4 }, { 7248, 10, -4 }, { -5022, 10, -4 }, { 645, 10, -4 }, { 2939, 10, -4 }, { -16348, 10, -4 }, { -8433, 10, -4 }, { 10261, 10, -4 }, { 4041, 10, -4 }, { 11904, 10, -4 }, { -9147, 10, -4 }, { -16889, 10, -4 }, { -661, 10, -3 }, { -13596, 10, -4 }, { 11036, 10, -4 }, { 3786, 10, -4 }, { 745, 10, -3 }, { 1381, 10, -3 }, { -7728, 10, -4 }, { -15352, 10, -4 }, { -5148, 10, -4 }, { -1108, 10, -3 }, { 11882, 10, -4 }, { 4514, 10, -4 }, { 16552, 10, -4 }, { 9932, 10, -4 }, { -14462, 10, -4 }, { -7238, 10, -4 }, { -8572, 10, -4 }, { -1823, 10, -4 }, { 7387, 10, -4 }, { 1731, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033900B500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69626, 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 { 40669, 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 { "10066227 49 15574985127436017154", "106641 1 17703789236309843458", "11638347 137 17846219934577085238", "13177829 20 16558747935987221535", "13885169 127 18260265214592645565", "14123256 10 17167580488350836715", "14251764 18 17203608202895571605", "14251764 46 17749390368765084978", "14344974 52 11819287684792939759", "14729087 3 12319460974581773411", "155225 1 10159701287795133595", "15690457 1 18408602578473698639", "15716309 27 17989485225649156614", "18006028 8 18408886239435736813", "20281389 69 12175622859056805570", "20554085 129 11602820259248846692", "20621476 8 8574715697519772882", "20735858 18 17489591160369174799", "21130983 4 13973965411012700706", "21150785 3 14562529582940613271", "21267235 1 18410013229942493300", "22224240 67 17132393921291097735", "23035841 295 18259985980902814139", "23521765 1 18413671309734034775", "246663 6 18260551125653179863", "33684 2 13551188892466275107", "4325135 7 14345793851126869195", "5758199 1 9943811084437957165", "59682541 35 17489585688496703387", "59755656 520 9151167628077129745", "8209 1 13479133497277620431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34406, 10, -2 }, { 2841, 10, -2 }, { 144, 10, -2 }, { 86, 10, -2 }, { 893, 10, -2 }, { 135, 10, -2 }, { -8, 10, -2 }, { -1674, 10, -2 }, { -502, 10, -2 }, { 28, 10, -2 }, { 3, 10, -2 }, { -47, 10, -2 }, { -1, 10, -2 }, { 28, 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 { 614219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2236, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 32, 15, 99, 42, 54, 26, 107, 115, 78, 23, 94, 4, 74, 87, 49, 43, 25, 58, 82, 11, 85, 64, 101, 50, 41, 6, 83, 69, 24, 108, 100, 111, 88, 3, 71, 110, 96, 34, 52, 61, 113, 35, 27, 67, 73, 28, 95, 8, 53, 48, 18, 65, 39, 106, 104, 84, 51, 79, 46, 40, 66, 7, 68, 89, 36, 103, 86, 33, 17, 55, 75, 20, 16, 1, 91, 92, 19, 112, 37, 10, 97, 77, 114, 30, 31, 81, 9, 105, 21, 14, 76, 47, 44, 62, 98, 29, 80, 45, 63, 60, 93, 109, 59, 90, 57, 13, 12, 102, 56, 38, 70, 22, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.23", "15 0.06", "17 0.66", "2 -0.65", "3 -0.57", "44 0.5", "5 0.23" } }, { 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 { 12, 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 { "8", "1 1 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 10 12 14 hydrophobe", "3 2 3 17 anion", "3 4 6 8 hydrophobe", "5 7 9 11 13 15 hydrophobe" } } }, count { heavy-atom 17, 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 } } }