PC-Compounds ::= { { id { id cid 60659625 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 21, 12, 6, 12, 23, 7, 8, 24, 7, 11, 7, 9, 22, 11, 14, 25, 26, 27, 12, 13, 28, 29, 16, 15, 30, 31, 17, 32, 19, 18, 33, 18, 34, 35, 20, 36, 21, 37, 38 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, below 22, 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 }, conformers { { x { { 20046, 10, -4 }, { 3363, 10, -3 }, { 16885, 10, -4 }, { -14283, 10, -4 }, { -13325, 10, -4 }, { 6189, 10, -4 }, { -7162, 10, -4 }, { -25808, 10, -4 }, { 6129, 10, -4 }, { 39099, 10, -4 }, { -24974, 10, -4 }, { 29868, 10, -4 }, { 39679, 10, -4 }, { -36562, 10, -4 }, { 26144, 10, -4 }, { -35399, 10, -4 }, { -46849, 10, -4 }, { -46299, 10, -4 }, { 18267, 10, -4 }, { 6579, 10, -4 }, { 8147, 10, -4 }, { 8286, 10, -4 }, { 14811, 10, -4 }, { -11568, 10, -4 }, { 15679, 10, -4 }, { -1819, 10, -4 }, { 4468, 10, -4 }, { 36007, 10, -4 }, { 49115, 10, -4 }, { 43402, 10, -4 }, { 46676, 10, -4 }, { -36966, 10, -4 }, { -35063, 10, -4 }, { -55432, 10, -4 }, { -54447, 10, -4 }, { 20626, 10, -4 }, { -1935, 10, -4 }, { 2027, 10, -4 } }, y { { -19254, 10, -4 }, { 20265, 10, -4 }, { 11896, 10, -4 }, { 9656, 10, -4 }, { 9491, 10, -4 }, { 20118, 10, -4 }, { 13065, 10, -4 }, { 3468, 10, -4 }, { 33774, 10, -4 }, { 299, 10, -3 }, { 3489, 10, -4 }, { 12702, 10, -4 }, { -1063, 10, -3 }, { -1978, 10, -4 }, { -17239, 10, -4 }, { -2222, 10, -4 }, { -7618, 10, -4 }, { -7749, 10, -4 }, { -21884, 10, -4 }, { -27089, 10, -4 }, { -25251, 10, -4 }, { 21871, 10, -4 }, { 5645, 10, -4 }, { 11364, 10, -4 }, { 38949, 10, -4 }, { 40144, 10, -4 }, { 32793, 10, -4 }, { 1953, 10, -4 }, { 745, 10, -3 }, { -9455, 10, -4 }, { -17177, 10, -4 }, { -1866, 10, -4 }, { -2375, 10, -4 }, { -11983, 10, -4 }, { -12207, 10, -4 }, { -21556, 10, -4 }, { -31589, 10, -4 }, { -27515, 10, -4 } }, z { { -10708, 10, -4 }, { 10001, 10, -4 }, { -3734, 10, -4 }, { 11532, 10, -4 }, { -10674, 10, -4 }, { 1413, 10, -4 }, { 37, 10, -3 }, { 7416, 10, -4 }, { -5427, 10, -4 }, { -6054, 10, -4 }, { -648, 10, -3 }, { 1086, 10, -4 }, { 839, 10, -4 }, { 14443, 10, -4 }, { 1269, 10, -4 }, { -13974, 10, -4 }, { 6826, 10, -4 }, { -7131, 10, -4 }, { 11544, 10, -4 }, { 5494, 10, -4 }, { -805, 10, -3 }, { 1205, 10, -3 }, { -11473, 10, -4 }, { 21124, 10, -4 }, { -4019, 10, -4 }, { -1393, 10, -4 }, { -16218, 10, -4 }, { -16527, 10, -4 }, { -6207, 10, -4 }, { 11087, 10, -4 }, { -4475, 10, -4 }, { 25276, 10, -4 }, { -24821, 10, -4 }, { 11873, 10, -4 }, { -12778, 10, -4 }, { 22084, 10, -4 }, { 10388, 10, -4 }, { -16658, 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 "039D97A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 231093, 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 { 40703, 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 { "12553582 1 18411703157870917597", "12592029 89 18262793090186741355", "12596599 1 17772766969514072634", "12596602 18 17417815105843236755", "12778500 126 16127275298230373851", "13140716 1 17977946009739696400", "13464513 79 18413673504610191406", "14178342 30 18054219926581601808", "14251717 144 18410572898625107939", "14251757 17 17608911120041126309", "14848160 33 18333727988147528395", "15635459 17 18333733498574732051", "17138139 8 17195422528090489759", "17492 54 18334867146945104358", "17818456 19 17772485495212940281", "20645477 70 18340194237621107101", "21197605 99 17833279992557028275", "2255824 54 18268435813530334533", "23559900 14 17168140079418565754", "2871803 45 18408603634808475532", "3323516 105 18334012813309239899", "33824 294 18410007775634525792", "463206 1 18268424806103784639", "59682541 52 18121468355849314863", "6287921 2 17632022931265306879", "6443956 14 18408606941886392365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 824, 10, -2 }, { 318, 10, -2 }, { 123, 10, -2 }, { 472, 10, -2 }, { 37, 10, -2 }, { -4, 10, -2 }, { -173, 10, -2 }, { -13, 10, -2 }, { -281, 10, -2 }, { 3, 10, -2 }, { 74, 10, -2 }, { -19, 10, -2 }, { 13, 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 { 874338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2233, 10, -1 } } } } }, 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, 57, 87, 144, 30, 88, 43, 36, 122, 109, 146, 56, 32, 59, 132, 78, 25, 147, 115, 54, 35, 65, 92, 113, 7, 116, 134, 98, 64, 117, 148, 44, 22, 84, 119, 16, 68, 6, 41, 95, 48, 136, 70, 149, 127, 90, 28, 102, 62, 4, 140, 26, 120, 143, 80, 38, 27, 111, 139, 103, 18, 124, 3, 123, 61, 93, 142, 46, 138, 34, 130, 33, 118, 73, 5, 53, 82, 121, 108, 75, 2, 21, 114, 66, 37, 14, 145, 83, 107, 8, 12, 89, 133, 20, 63, 125, 74, 51, 47, 79, 9, 137, 86, 106, 128, 11, 99, 101, 67, 13, 19, 72, 29, 81, 112, 23, 17, 71, 76, 15, 45, 10, 42, 69, 77, 24, 58, 94, 50, 40, 141, 104, 39, 96, 105, 55, 126, 91, 135, 129, 60, 49, 31, 85, 100, 131, 97, 110, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.06", "11 0.23", "12 0.57", "13 0.18", "14 -0.15", "15 -0.04", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.01", "23 0.37", "24 0.27", "3 -0.73", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.03", "5 -0.57", "6 0.48", "7 0.01", "8 -0.15" } }, { 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 { 6, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 7 cation", "5 1 15 19 20 21 rings", "5 4 5 7 8 11 rings", "6 8 11 14 16 17 18 rings" } } }, count { heavy-atom 21, 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 } } }