PC-Compounds ::= { { id { id cid 70655854 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 13, 5, 27, 28, 13, 14, 29, 16, 18, 6, 10, 19, 7, 8, 11, 20, 12, 21, 11, 12, 13, 22, 23, 24, 25, 26, 15, 16, 17, 30, 31, 18, 32, 33 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 10, below 19, 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 }, conformers { { x { { 10382, 10, -4 }, { -53259, 10, -4 }, { 14774, 10, -4 }, { 50014, 10, -4 }, { -49924, 10, -4 }, { -35266, 10, -4 }, { -30283, 10, -4 }, { -26541, 10, -4 }, { -785, 10, -3 }, { -55973, 10, -4 }, { -16575, 10, -4 }, { -12834, 10, -4 }, { 6443, 10, -4 }, { 28931, 10, -4 }, { 35672, 10, -4 }, { 36497, 10, -4 }, { 49575, 10, -4 }, { 56217, 10, -4 }, { -5511, 10, -3 }, { -36942, 10, -4 }, { -30225, 10, -4 }, { -53786, 10, -4 }, { -6687, 10, -3 }, { -52039, 10, -4 }, { -12902, 10, -4 }, { -6502, 10, -4 }, { -5054, 10, -3 }, { -63365, 10, -4 }, { 10471, 10, -4 }, { 30211, 10, -4 }, { 32348, 10, -4 }, { 5504, 10, -3 }, { 6706, 10, -3 } }, y { { -1989, 10, -3 }, { 13268, 10, -4 }, { 3041, 10, -4 }, { -8217, 10, -4 }, { 2162, 10, -4 }, { -524, 10, -4 }, { -12928, 10, -4 }, { 9364, 10, -4 }, { -5556, 10, -4 }, { 53, 10, -2 }, { -15443, 10, -4 }, { 6847, 10, -4 }, { -8178, 10, -4 }, { 3546, 10, -4 }, { 15646, 10, -4 }, { -7999, 10, -4 }, { 15828, 10, -4 }, { 3734, 10, -4 }, { -6731, 10, -4 }, { -20735, 10, -4 }, { 19076, 10, -4 }, { -2762, 10, -4 }, { 6283, 10, -4 }, { 14611, 10, -4 }, { -25159, 10, -4 }, { 14719, 10, -4 }, { 10766, 10, -4 }, { 14592, 10, -4 }, { 12133, 10, -4 }, { 24991, 10, -4 }, { -17923, 10, -4 }, { 25141, 10, -4 }, { 3335, 10, -4 } }, z { { -2097, 10, -4 }, { 10554, 10, -4 }, { 249, 10, -4 }, { -1018, 10, -4 }, { 1445, 10, -4 }, { 842, 10, -4 }, { 4829, 10, -4 }, { -3707, 10, -4 }, { -283, 10, -4 }, { -1236, 10, -3 }, { 4266, 10, -4 }, { -4269, 10, -4 }, { -879, 10, -4 }, { 256, 10, -4 }, { 148, 10, -3 }, { -954, 10, -4 }, { 1456, 10, -4 }, { 192, 10, -4 }, { 5253, 10, -4 }, { 8407, 10, -4 }, { -6902, 10, -4 }, { -19455, 10, -4 }, { -11707, 10, -4 }, { -16596, 10, -4 }, { 7468, 10, -4 }, { -8249, 10, -4 }, { 20057, 10, -4 }, { 10755, 10, -4 }, { 1685, 10, -4 }, { 2456, 10, -4 }, { -1962, 10, -4 }, { 2396, 10, -4 }, { 117, 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 "04361F6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514673, 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 { 35521, 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 { "10014705 185 18334292102216168623", "11089746 13 18059850679787043168", "117890 112 18343022185469441977", "12107183 9 17760363288862798136", "12236239 1 17203608168409102886", "12403259 415 18186799141157551356", "12596602 18 14707214326682787812", "13081056 2 18408885127017971756", "13167372 99 18201443519205852696", "13214271 11 18335421309401069855", "13533116 47 17632297831469766294", "14251718 22 12607404398982219520", "14251764 18 18408881837658325642", "14341114 176 18260271841183682156", "14528608 73 18201715176018738575", "15048467 5 18201722821656897329", "15196674 1 18410012182133762866", "17834072 33 17704067417426394343", "17834072 8 18341899584893801510", "19489759 90 14764352630468775419", "19784866 170 18186240628047699691", "200 152 17704070694523455163", "20281389 69 18186517713409857605", "20645477 56 18113615685972805823", "20645477 70 17988928825832468742", "21033648 29 17968077734082966933", "212847 35 18343302583074019144", "21652331 79 18334573538285219372", "2215653 11 18272377451742698230", "22224240 67 18259994756517896163", "23402539 116 18412538838395367199", "23402655 69 18202001053611260102", "23536379 177 16917069936473641621", "23559900 14 18410855490762716624", "29717793 49 17346607361558827348", "300161 21 18334287695474162882", "335352 9 18411982451985716438", "351380 180 18412543227910011180", "351380 3 10809341156806859064", "3545911 37 18334858320655441972", "4214541 1 18409449223643180538", "42788 4 18411419518188426725", "465052 167 11746935378499210720", "5104073 3 18335420205267285058", "542803 24 18131914857724914721", "59755656 215 18261393300321415190", "633830 44 18041275577819070722", "77779 3 18336548304513731042", "8272917 22 18272938181071634622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 1377, 10, -2 }, { 161, 10, -2 }, { 79, 10, -2 }, { 178, 10, -2 }, { 21, 10, -2 }, { 3, 10, -2 }, { -486, 10, -2 }, { 7, 10, -2 }, { 4, 10, -1 }, { -12, 10, -2 }, { -83, 10, -2 }, { -12, 10, -2 }, { 32, 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 { 744474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1937, 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, 15, 23, 19, 11, 9, 18, 14, 3, 16, 21, 10, 22, 12, 8, 20, 5, 4, 17, 13, 6, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "11 -0.15", "12 -0.15", "13 0.54", "14 0.12", "15 -0.15", "16 0.16", "17 -0.15", "18 0.16", "2 -0.99", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.36", "28 0.36", "29 0.37", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.41", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.09" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 4 14 15 16 17 18 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 18, 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 2 } } }