PC-Compounds ::= { { id { id cid 66884360 }, 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 { o, o, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 12, 25, 7, 4, 5, 7, 6, 26, 27, 10, 12, 11, 13, 8, 9, 16, 10, 17, 28, 14, 19, 21, 18, 29, 15, 30, 18, 23, 20, 31, 22, 32, 33, 34, 35, 36, 22, 37, 24, 38, 39, 40, 41, 42, 25, 43, 44 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 { { 8231, 10, -4 }, { -15252, 10, -4 }, { -5888, 10, -4 }, { 6909, 10, -4 }, { -7552, 10, -4 }, { 17497, 10, -4 }, { -16168, 10, -4 }, { -2895, 10, -3 }, { -30236, 10, -4 }, { -19037, 10, -4 }, { 30971, 10, -4 }, { 2901, 10, -4 }, { 13693, 10, -4 }, { 40639, 10, -4 }, { 36836, 10, -4 }, { -39631, 10, -4 }, { -42278, 10, -4 }, { 23361, 10, -4 }, { 35282, 10, -4 }, { -51591, 10, -4 }, { 913, 10, -3 }, { -52916, 10, -4 }, { 47169, 10, -4 }, { 18914, 10, -4 }, { 17968, 10, -4 }, { 9813, 10, -4 }, { 5567, 10, -4 }, { -20429, 10, -4 }, { 3379, 10, -4 }, { 51155, 10, -4 }, { -3884, 10, -3 }, { -43505, 10, -4 }, { 20269, 10, -4 }, { 2986, 10, -3 }, { 33594, 10, -4 }, { 4595, 10, -3 }, { -59887, 10, -4 }, { 7002, 10, -4 }, { -6224, 10, -3 }, { 49171, 10, -4 }, { 56529, 10, -4 }, { 43897, 10, -4 }, { 25805, 10, -4 }, { 23227, 10, -4 } }, y { { 26601, 10, -4 }, { -20434, 10, -4 }, { -7, 10, -2 }, { -2874, 10, -4 }, { 10746, 10, -4 }, { -7793, 10, -4 }, { -10212, 10, -4 }, { -7521, 10, -4 }, { 4041, 10, -4 }, { 13323, 10, -4 }, { -7624, 10, -4 }, { 2008, 10, -3 }, { -12574, 10, -4 }, { -12234, 10, -4 }, { -17017, 10, -4 }, { -16507, 10, -4 }, { 6566, 10, -4 }, { -17187, 10, -4 }, { -2552, 10, -4 }, { -13911, 10, -4 }, { 23951, 10, -4 }, { -2399, 10, -4 }, { -21955, 10, -4 }, { 33463, 10, -4 }, { 34725, 10, -4 }, { 6123, 10, -4 }, { -10625, 10, -4 }, { 22224, 10, -4 }, { -13223, 10, -4 }, { -12129, 10, -4 }, { -25548, 10, -4 }, { 15492, 10, -4 }, { -20959, 10, -4 }, { -7639, 10, -4 }, { 8241, 10, -4 }, { -4326, 10, -4 }, { -20875, 10, -4 }, { 20406, 10, -4 }, { -4, 10, -2 }, { -32566, 10, -4 }, { -16372, 10, -4 }, { -20711, 10, -4 }, { 38726, 10, -4 }, { 40647, 10, -4 } }, z { { -9959, 10, -4 }, { -16885, 10, -4 }, { -853, 10, -3 }, { -15302, 10, -4 }, { -688, 10, -4 }, { -5861, 10, -4 }, { -10114, 10, -4 }, { -3019, 10, -4 }, { 474, 10, -3 }, { 5781, 10, -4 }, { -9466, 10, -4 }, { 706, 10, -4 }, { 6679, 10, -4 }, { -531, 10, -4 }, { 12007, 10, -4 }, { -4097, 10, -4 }, { 11415, 10, -4 }, { 15613, 10, -4 }, { -22835, 10, -4 }, { 2596, 10, -4 }, { 12344, 10, -4 }, { 10337, 10, -4 }, { 21559, 10, -4 }, { 8588, 10, -4 }, { -5078, 10, -4 }, { -20774, 10, -4 }, { -22952, 10, -4 }, { 11854, 10, -4 }, { 9972, 10, -4 }, { -3299, 10, -4 }, { -1007, 10, -3 }, { 17503, 10, -4 }, { 25326, 10, -4 }, { -30874, 10, -4 }, { -23553, 10, -4 }, { -2459, 10, -3 }, { 1771, 10, -4 }, { 22336, 10, -4 }, { 15538, 10, -4 }, { 19772, 10, -4 }, { 20465, 10, -4 }, { 31938, 10, -4 }, { 15031, 10, -4 }, { -12422, 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 "03FC930800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729422, 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 { 30473, 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 { "10074138 170 17688568490752038032", "107951 10 17614576160667213884", "11578080 2 17969200331122958244", "11963148 33 17618215552671772523", "12035758 1 18123183507620774745", "12166972 35 17531246124476278682", "12236239 1 18187657859923622974", "12422481 6 17985233418875400744", "12553582 1 18340768152272853927", "12633257 1 18342471326677030211", "12644460 14 18270133438351168993", "12788726 201 18118698625285994624", "13140716 1 18272664471643234113", "133893 2 18051103051086197700", "13583140 156 18260536823839378399", "14022347 108 18270700670313410958", "14178342 30 17843700858916525193", "14466204 15 18194402195940367753", "14787075 74 18261685839254894196", "14950920 106 18120407412991141803", "14955137 171 18201733837562059734", "15163728 17 11527376190285960522", "15375462 189 18261117352439827183", "15475509 35 17895770598619393691", "15664445 248 18200893811216535574", "1601671 61 18200608985901465997", "17349148 13 17775000202911715597", "17980427 23 17417510501971979093", "1813 80 18412262809410820294", "18222031 100 18202563956172478327", "19078846 21 18411986827739433761", "19319366 153 18041005085237545686", "200 152 17386007213293121018", "20600515 1 18131624569739108802", "20691752 17 17969498384810022005", "21033648 29 16916501437580944235", "21421861 104 18340771532443900872", "2255824 54 18263933291933947989", "23366157 5 18190745421486457837", "23419403 2 17970601108899470468", "23557571 272 17985549949206102486", "23558518 356 17618504723838324972", "23559900 14 17703242775057599245", "23598288 3 18047456838679470478", "25147074 1 17987229122594830079", "3411729 13 18200313367582262184", "350125 39 18271823323720972937", "392239 28 18191840445601176746", "394222 165 17984428700211122289", "4409770 3 17683794415664689885", "474 4 17974571600106607069", "5104073 3 18198921360919466875", "57527293 21 17773290436561291714", "5895379 119 17058681528199765585", "6786 2 17392773870339201724", "7364860 26 18059020612684915325", "90316 7 18195522589218965432", "9841814 1 18411423929304475560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 92, 10, -1 }, { 333, 10, -2 }, { 176, 10, -2 }, { 676, 10, -2 }, { 337, 10, -2 }, { 14, 10, -2 }, { -635, 10, -2 }, { -306, 10, -2 }, { -269, 10, -2 }, { -69, 10, -2 }, { -173, 10, -2 }, { -64, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1110938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 10, 5, 16, 3, 1, 8, 19, 21, 6, 24, 4, 20, 22, 13, 18, 25, 9, 7, 11, 14, 23, 17, 12, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.28", "10 -0.18", "11 -0.14", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.01", "28 0.15", "29 0.15", "3 -0.47", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.44", "43 0.15", "44 0.15", "5 0.15", "6 -0.14", "7 0.54", "8 0.09", "9 0.03" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 2 acceptor", "5 1 12 21 24 25 rings", "6 3 5 7 8 9 10 rings", "6 6 11 13 14 15 18 rings", "6 8 9 16 17 20 22 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }