PC-Compounds ::= { { id { id cid 107166 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 5, 14, 3, 4, 8, 13, 6, 7, 18, 5, 10, 19, 9, 15, 11, 16, 17, 9, 20, 21, 12, 22, 23, 24, 25, 14, 26, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 7, below 18, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 5, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 9, below 15, 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, 45 }, conformers { { x { { -33604, 10, -4 }, { 1887, 10, -4 }, { 802, 10, -3 }, { -13541, 10, -4 }, { -21441, 10, -4 }, { 23696, 10, -4 }, { 616, 10, -4 }, { 8934, 10, -4 }, { -14184, 10, -4 }, { -17755, 10, -4 }, { 29798, 10, -4 }, { 2419, 10, -3 }, { 3662, 10, -4 }, { -32326, 10, -4 }, { -25929, 10, -4 }, { 28395, 10, -4 }, { 29584, 10, -4 }, { 5708, 10, -4 }, { -17898, 10, -4 }, { 4792, 10, -4 }, { 1718, 10, -4 }, { 639, 10, -3 }, { 5335, 10, -4 }, { -19251, 10, -4 }, { -15066, 10, -4 }, { -16534, 10, -4 }, { -1227, 10, -3 }, { 40705, 10, -4 }, { 2798, 10, -3 }, { 27588, 10, -4 }, { 28337, 10, -4 }, { 13455, 10, -4 }, { 2307, 10, -4 }, { -3505, 10, -4 }, { -3585, 10, -3 }, { -38695, 10, -4 }, { -3096, 10, -3 }, { -17706, 10, -4 }, { -33296, 10, -4 }, { 25797, 10, -4 }, { 3929, 10, -3 }, { 23954, 10, -4 }, { 28526, 10, -4 }, { 40351, 10, -4 }, { 25011, 10, -4 } }, y { { 2783, 10, -4 }, { -676, 10, -3 }, { 4734, 10, -4 }, { -7859, 10, -4 }, { 5411, 10, -4 }, { 5808, 10, -4 }, { 1807, 10, -3 }, { -20103, 10, -4 }, { 16798, 10, -4 }, { -13686, 10, -4 }, { -8163, 10, -4 }, { -19408, 10, -4 }, { -4548, 10, -4 }, { -9713, 10, -4 }, { 9844, 10, -4 }, { 15118, 10, -4 }, { 11673, 10, -4 }, { 1998, 10, -4 }, { -1459, 10, -3 }, { 25955, 10, -4 }, { 21568, 10, -4 }, { -23019, 10, -4 }, { -28184, 10, -4 }, { 26346, 10, -4 }, { 15337, 10, -4 }, { -24538, 10, -4 }, { -9156, 10, -4 }, { -7852, 10, -4 }, { -108, 10, -2 }, { -18299, 10, -4 }, { -2895, 10, -3 }, { -761, 10, -3 }, { 5846, 10, -4 }, { -10571, 10, -4 }, { -8653, 10, -4 }, { -17003, 10, -4 }, { 1652, 10, -4 }, { 13416, 10, -4 }, { 17935, 10, -4 }, { 25585, 10, -4 }, { 14706, 10, -4 }, { 12194, 10, -4 }, { 5059, 10, -4 }, { 13457, 10, -4 }, { 2129, 10, -3 } }, z { { -4801, 10, -4 }, { 528, 10, -3 }, { -348, 10, -3 }, { 2565, 10, -4 }, { 2644, 10, -4 }, { -3387, 10, -4 }, { -1158, 10, -4 }, { 1609, 10, -4 }, { -47, 10, -2 }, { -10888, 10, -4 }, { -624, 10, -3 }, { 2391, 10, -4 }, { 20551, 10, -4 }, { -11656, 10, -4 }, { 16579, 10, -4 }, { -14883, 10, -4 }, { 9574, 10, -4 }, { -13891, 10, -4 }, { 10106, 10, -4 }, { -7497, 10, -4 }, { 9144, 10, -4 }, { -865, 10, -3 }, { 81, 10, -2 }, { -2789, 10, -4 }, { -15554, 10, -4 }, { -11537, 10, -4 }, { -19203, 10, -4 }, { -5056, 10, -4 }, { -16753, 10, -4 }, { 12729, 10, -4 }, { -1087, 10, -4 }, { 24242, 10, -4 }, { 23554, 10, -4 }, { 26263, 10, -4 }, { -21954, 10, -4 }, { -6533, 10, -4 }, { 2184, 10, -3 }, { 22793, 10, -4 }, { 15852, 10, -4 }, { -13007, 10, -4 }, { -16066, 10, -4 }, { -24464, 10, -4 }, { 18161, 10, -4 }, { 8458, 10, -4 }, { 12104, 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 "0001A29E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 699463, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25547, 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 { "10062212 137 17972314015198671434", "10863032 1 18059855077564366477", "11132069 177 18336539499519797696", "11578080 2 17985236652253005833", "12202030 40 15410899565008881742", "12423570 1 11436298277701098739", "12491281 212 18271821106741940169", "12932764 1 18272660025608459432", "13140716 1 18411420566166066411", "13221675 6 18263935349202190038", "13299463 15 18342729745609834679", "13538477 17 17631742555905147273", "14115302 16 17631169684619593411", "14250199 8 18260835869020784396", "144361 1 18263352595291638985", "14817 1 16830605686548519146", "15536298 74 18343860005140636822", "15775835 57 18342749498148702132", "15852999 172 17822565139868738850", "16945 1 18187089450865989732", "17844478 74 17604733078686475729", "18186145 218 17385443228209987062", "19422 9 18343589516526810551", "19765921 60 17677038174377791187", "21501502 16 18271806791721333446", "21947302 44 18114184142180055322", "22112679 90 18201157672236874673", "22802520 49 18342748424354351458", "2334 1 18410577326741768830", "23402539 116 18125983095967878326", "23419403 2 14573979897000968801", "23493267 7 17168718564769538208", "23557571 272 17560795606018590698", "23559900 14 16630533878155583654", "23598291 2 18200041633279603214", "25 1 18040158443570915596", "2748010 2 17471859576481175024", "3082319 5 18342176673981084558", "3286 77 17917705821085767624", "353137 74 18339916116829315855", "474 4 18114466746511612412", "528886 8 18409728482269144858", "63268167 104 18408603669131361897", "6992083 37 17764589815696777722", "7364860 26 18271519806681643502", "77492 1 18272657818111222931", "7832392 63 18267304235644766157", "8030462 33 18342181093512851574", "90525 40 18130509617814784207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34398, 10, -2 }, { 513, 10, -2 }, { 206, 10, -2 }, { 146, 10, -2 }, { 4, 10, -1 }, { 19, 10, -2 }, { 44, 10, -2 }, { -3, 10, -1 }, { -106, 10, -2 }, { -65, 10, -2 }, { -2, 10, -1 }, { 19, 10, -2 }, { -12, 10, -2 }, { -78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 716942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 8, 12, 21, 3, 16, 19, 29, 22, 24, 6, 26, 10, 30, 17, 14, 20, 31, 13, 9, 18, 7, 15, 27, 5, 28, 11, 2, 4, 32, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.56", "14 0.28", "5 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 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 { "5", "1 1 acceptor", "3 6 16 17 hydrophobe", "5 1 4 5 10 14 rings", "6 2 3 4 5 7 9 rings", "6 2 3 6 8 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }