PC-Compounds ::= { { id { id cid 11575365 }, 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 }, element { f, f, f, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 30, 30, 31 }, aid2 { 29, 29, 29, 8, 16, 39, 16, 25, 20, 25, 26, 31, 9, 11, 32, 10, 33, 34, 12, 35, 36, 13, 14, 13, 37, 38, 15, 17, 40, 18, 41, 19, 18, 42, 43, 20, 21, 23, 24, 44, 23, 24, 26, 45, 46, 47, 27, 28, 29, 30, 48, 31, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 11, bottom 9, below 32, 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 }, conformers { { x { { -51964, 10, -4 }, { -3195, 10, -3 }, { -38573, 10, -4 }, { 2408, 10, -3 }, { 16216, 10, -4 }, { -7357, 10, -4 }, { -44062, 10, -4 }, { 37922, 10, -4 }, { 42922, 10, -4 }, { 46037, 10, -4 }, { 46192, 10, -4 }, { 57052, 10, -4 }, { 549, 10, -2 }, { 44921, 10, -4 }, { 62277, 10, -4 }, { 13476, 10, -4 }, { 52233, 10, -4 }, { 60915, 10, -4 }, { 247, 10, -4 }, { -10012, 10, -4 }, { -2648, 10, -4 }, { -26076, 10, -4 }, { -23117, 10, -4 }, { -15833, 10, -4 }, { 5609, 10, -4 }, { -39822, 10, -4 }, { -47711, 10, -4 }, { -60811, 10, -4 }, { -42666, 10, -4 }, { -65546, 10, -4 }, { -56851, 10, -4 }, { 387, 10, -2 }, { 52103, 10, -4 }, { 35722, 10, -4 }, { 49221, 10, -4 }, { 36995, 10, -4 }, { 66671, 10, -4 }, { 5774, 10, -3 }, { 22737, 10, -4 }, { 38174, 10, -4 }, { 69172, 10, -4 }, { 51158, 10, -4 }, { 66653, 10, -4 }, { 5014, 10, -4 }, { -3121, 10, -3 }, { -1795, 10, -3 }, { 7682, 10, -4 }, { -67483, 10, -4 }, { -7572, 10, -3 }, { -60055, 10, -4 } }, y { { -23066, 10, -4 }, { -23155, 10, -4 }, { -6349, 10, -4 }, { 4579, 10, -4 }, { 22472, 10, -4 }, { 27284, 10, -4 }, { 7024, 10, -4 }, { 7232, 10, -4 }, { 19303, 10, -4 }, { 15464, 10, -4 }, { -5236, 10, -4 }, { 491, 10, -3 }, { -6443, 10, -4 }, { -15998, 10, -4 }, { -18266, 10, -4 }, { 12053, 10, -4 }, { -27724, 10, -4 }, { -28855, 10, -4 }, { 8934, 10, -4 }, { 16989, 10, -4 }, { -1801, 10, -4 }, { 3329, 10, -4 }, { 13987, 10, -4 }, { -4576, 10, -4 }, { 29462, 10, -4 }, { 54, 10, -3 }, { -8053, 10, -4 }, { -10131, 10, -4 }, { -15026, 10, -4 }, { -3642, 10, -4 }, { 4757, 10, -4 }, { 9735, 10, -4 }, { 23149, 10, -4 }, { 27559, 10, -4 }, { 24312, 10, -4 }, { 11671, 10, -4 }, { 9619, 10, -4 }, { 1011, 10, -4 }, { -8, 10, -3 }, { -15277, 10, -4 }, { -19263, 10, -4 }, { -35959, 10, -4 }, { -37962, 10, -4 }, { -8304, 10, -4 }, { 20131, 10, -4 }, { -1292, 10, -3 }, { 37767, 10, -4 }, { -16756, 10, -4 }, { -511, 10, -3 }, { 10053, 10, -4 } }, z { { 17224, 10, -4 }, { 8867, 10, -4 }, { 20973, 10, -4 }, { 1141, 10, -4 }, { 14244, 10, -4 }, { 15602, 10, -4 }, { -19454, 10, -4 }, { 4582, 10, -4 }, { -3446, 10, -4 }, { -17879, 10, -4 }, { 234, 10, -3 }, { -18348, 10, -4 }, { -8656, 10, -4 }, { 11289, 10, -4 }, { -10349, 10, -4 }, { 5901, 10, -4 }, { 9432, 10, -4 }, { -1381, 10, -4 }, { 2159, 10, -4 }, { 7367, 10, -4 }, { -6443, 10, -4 }, { -4823, 10, -4 }, { 3726, 10, -4 }, { -9915, 10, -4 }, { 18596, 10, -4 }, { -8378, 10, -4 }, { -911, 10, -4 }, { -5084, 10, -4 }, { 11261, 10, -4 }, { -16434, 10, -4 }, { -23205, 10, -4 }, { 15252, 10, -4 }, { 1199, 10, -4 }, { -3346, 10, -4 }, { -2351, 10, -3 }, { -22794, 10, -4 }, { -15958, 10, -4 }, { -28574, 10, -4 }, { -7763, 10, -4 }, { 19787, 10, -4 }, { -18698, 10, -4 }, { 1643, 10, -3 }, { -2819, 10, -4 }, { -10544, 10, -4 }, { 7667, 10, -4 }, { -16553, 10, -4 }, { 25233, 10, -4 }, { 357, 10, -4 }, { -19873, 10, -4 }, { -32115, 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 "00B0A04500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95087, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45859, 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 { "10319926 262 13614252489767972577", "10622 236 18048028580958753466", "10673678 19 17752493324483155620", "10928967 22 18131630088941194678", "117089 54 17983305829048482214", "11796584 16 17968364719343871843", "11991303 11 18051421660509340465", "12166972 35 18409165498198988196", "12422481 6 16558481781201255444", "12760667 363 18272651216498575691", "12788726 201 18201166472936042312", "13533116 47 18412823595196577244", "13782708 43 18338788027064353967", "13862211 1 17918268749105339077", "13914758 101 17346882243961101233", "14347332 77 18200873976751925492", "15082195 135 17458354061042224644", "15183329 4 17821724996772983956", "15188451 53 15554438618135748213", "17349148 13 16773518879715302245", "17492 89 17986396590682497598", "1813 80 17489594484373824464", "18222031 100 17561081431839720864", "19304144 158 17751353113439262572", "19319366 153 18410006681003837134", "20505436 4 9367046884585450660", "20511986 3 9006480664675704838", "21033650 10 16371001832856204444", "21315764 119 17749104448449763831", "21682296 61 18131632257662075039", "22061861 79 18333446538761072438", "23516275 100 16081938199253938324", "23522609 53 17914926268138744465", "23559900 14 18187076304472445117", "25269216 80 15792027700646940707", "2748736 6 11674877796818702886", "3004659 81 18335696118699099006", "312425 54 14908186330482838526", "3472631 163 11819292026962769010", "34797466 226 17385444362081645821", "394071 54 17489017297067781416", "42767 28 17749392529482223930", "437795 70 16443628987213257148", "5104073 3 17917713470475491200", "5265222 85 17676491683150894563", "6034566 193 10665241349019303512", "77296 10 17531538666713351830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59622, 10, -2 }, { 1796, 10, -2 }, { 291, 10, -2 }, { 193, 10, -2 }, { 51, 10, -2 }, { 1, 10, -1 }, { 23, 10, -2 }, { -1211, 10, -2 }, { 686, 10, -2 }, { -296, 10, -2 }, { -165, 10, -2 }, { 126, 10, -2 }, { 29, 10, -2 }, { 11, 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 { 1336197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 18, 28, 12, 29, 14, 5, 35, 37, 32, 33, 27, 11, 20, 24, 31, 22, 21, 25, 16, 6, 34, 23, 9, 26, 15, 17, 13, 4, 19, 7, 30, 2, 8, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.34", "11 -0.14", "12 0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "2 -0.34", "20 0.31", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.47", "26 0.31", "27 -0.14", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 0.16", "39 0.4", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.62", "7 -0.62", "8 0.51" } }, { 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 { 48, 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 { "9", "1 4 donor", "1 7 acceptor", "3 4 5 16 cation", "3 5 6 25 cation", "6 11 13 14 15 17 18 rings", "6 19 20 21 22 23 24 rings", "6 5 6 16 19 20 25 rings", "6 7 26 27 28 30 31 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }