PC-Compounds ::= { { id { id cid 68954326 }, 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 }, element { f, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 21, 11, 17, 13, 27, 5, 9, 15, 19, 21, 8, 9, 10, 12, 15, 14, 11, 29, 13, 16, 19, 14, 30, 31, 18, 32, 20, 33, 34, 21, 22, 35, 23, 24, 36, 37, 38, 25, 39, 26, 40, 28, 41, 28, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 45, 46 }, conformers { { x { { -42222, 10, -4 }, { 20457, 10, -4 }, { 26016, 10, -4 }, { -20242, 10, -4 }, { -3323, 10, -3 }, { -37891, 10, -4 }, { -13108, 10, -4 }, { -26359, 10, -4 }, { -10352, 10, -4 }, { -2676, 10, -4 }, { 10466, 10, -4 }, { -30474, 10, -4 }, { 13236, 10, -4 }, { 2862, 10, -4 }, { -36068, 10, -4 }, { -31042, 10, -4 }, { 22318, 10, -4 }, { -3503, 10, -3 }, { -33968, 10, -4 }, { 36737, 10, -4 }, { -38321, 10, -4 }, { -35738, 10, -4 }, { 45826, 10, -4 }, { 4105, 10, -3 }, { 59231, 10, -4 }, { 54453, 10, -4 }, { 30526, 10, -4 }, { 63543, 10, -4 }, { -4619, 10, -4 }, { 5183, 10, -4 }, { -46575, 10, -4 }, { -28387, 10, -4 }, { 19433, 10, -4 }, { 15916, 10, -4 }, { -33734, 10, -4 }, { -31333, 10, -4 }, { -46165, 10, -4 }, { -30242, 10, -4 }, { 42589, 10, -4 }, { 34068, 10, -4 }, { 6631, 10, -3 }, { 57814, 10, -4 }, { 40886, 10, -4 }, { 30179, 10, -4 }, { 24449, 10, -4 }, { 7398, 10, -3 } }, y { { 4126, 10, -3 }, { -1924, 10, -4 }, { -28802, 10, -4 }, { -37334, 10, -4 }, { -33106, 10, -4 }, { 20194, 10, -4 }, { -15098, 10, -4 }, { -10828, 10, -4 }, { -28699, 10, -4 }, { -6171, 10, -4 }, { -10702, 10, -4 }, { 2926, 10, -4 }, { -24142, 10, -4 }, { -33008, 10, -4 }, { -20139, 10, -4 }, { 11913, 10, -4 }, { 8995, 10, -4 }, { 25034, 10, -4 }, { 7523, 10, -4 }, { 13141, 10, -4 }, { 28642, 10, -4 }, { 34839, 10, -4 }, { 7302, 10, -4 }, { 22837, 10, -4 }, { 11158, 10, -4 }, { 26694, 10, -4 }, { -3336, 10, -3 }, { 20854, 10, -4 }, { 4365, 10, -4 }, { -4351, 10, -3 }, { -1757, 10, -3 }, { 8702, 10, -4 }, { 6261, 10, -4 }, { 17349, 10, -4 }, { 1016, 10, -4 }, { 3085, 10, -3 }, { 37432, 10, -4 }, { 43959, 10, -4 }, { -282, 10, -4 }, { 27444, 10, -4 }, { 6607, 10, -4 }, { 34239, 10, -4 }, { -36701, 10, -4 }, { -25246, 10, -4 }, { -41795, 10, -4 }, { 23855, 10, -4 } }, z { { -7927, 10, -4 }, { -6305, 10, -4 }, { -1949, 10, -4 }, { 548, 10, -3 }, { 6314, 10, -4 }, { -16039, 10, -4 }, { 385, 10, -4 }, { 1243, 10, -4 }, { 2609, 10, -4 }, { -261, 10, -3 }, { -3402, 10, -4 }, { -83, 10, -3 }, { -1212, 10, -4 }, { 1765, 10, -4 }, { 4221, 10, -4 }, { 9766, 10, -4 }, { 2688, 10, -4 }, { 7475, 10, -4 }, { -13426, 10, -4 }, { 2444, 10, -4 }, { -5492, 10, -4 }, { 18643, 10, -4 }, { 11267, 10, -4 }, { -6608, 10, -4 }, { 11039, 10, -4 }, { -6838, 10, -4 }, { -14689, 10, -4 }, { 1986, 10, -4 }, { -4462, 10, -4 }, { 3463, 10, -4 }, { 5058, 10, -4 }, { 19815, 10, -4 }, { 1293, 10, -3 }, { -401, 10, -4 }, { -22122, 10, -4 }, { 27843, 10, -4 }, { 20737, 10, -4 }, { 16085, 10, -4 }, { 18346, 10, -4 }, { -13546, 10, -4 }, { 17903, 10, -4 }, { -13889, 10, -4 }, { -1366, 10, -3 }, { -22028, 10, -4 }, { -18116, 10, -4 }, { 1805, 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 "041C28D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1059363, 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 { 35559, 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 { "100830 39 18337107994846061112", "10411042 1 17544758288393930835", "10670039 82 18264785426974195316", "10675989 125 17761768464745240129", "10937287 8 18267305339910303801", "1100329 8 18052546473725478034", "11135609 187 18337662020073966213", "12107183 9 18116697548894624970", "12390115 104 18410301332486225924", "12422481 6 17458622286060527804", "12788726 201 17903090158930409550", "12930653 34 18411141367627621446", "13140716 1 18264211313957815499", "13540713 4 18337684035290257447", "13590594 115 17547578072157152520", "13965767 371 17751073622198475597", "14251764 38 18410853244141535790", "14251764 75 18198633129295301513", "14466204 15 18341045311572466128", "14713325 29 18337677541140866091", "14848178 96 18340483344607288528", "15439362 3 18195807371473741076", "17844677 252 18191309488864559920", "19246450 95 17609742368396566680", "19309040 13 17774448178791398333", "21033648 29 17532938186703458077", "21033650 10 18117582806158129660", "21279426 13 18271816688180610590", "22122407 14 17406570112938574337", "22956985 138 16169478256687384131", "23559900 14 18199470957403488814", "24771293 8 18270133430584622243", "283562 15 18337107986071471419", "3117164 225 18261661577032456650", "3380486 145 18193007130618272979", "4144715 1 18334862723509643722", "469060 322 18193297388396006497", "474 4 18051967031413663881", "5372103 7 17242984940434860221", "550186 7 18199199553776038358", "6677587 24 15801231558096314695", "7288768 16 18262246538476790817", "7808743 9 18409165540863635768", "9849439 229 18337114441186005013", "9981440 41 18409163316234022659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54227, 10, -2 }, { 123, 10, -1 }, { 567, 10, -2 }, { 122, 10, -2 }, { 1592, 10, -2 }, { 109, 10, -2 }, { 4, 10, -2 }, { -1256, 10, -2 }, { -78, 10, -2 }, { -403, 10, -2 }, { 1, 10, -2 }, { -44, 10, -2 }, { -66, 10, -2 }, { 97, 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 { 1200063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2932, 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, 46, 37, 28, 55, 4, 3, 13, 49, 17, 29, 44, 62, 56, 47, 12, 24, 52, 40, 32, 31, 53, 61, 64, 9, 27, 16, 54, 57, 19, 35, 38, 48, 21, 15, 43, 26, 63, 22, 50, 45, 41, 33, 39, 20, 60, 11, 18, 2, 42, 34, 30, 59, 51, 58, 25, 6, 5, 36, 8, 10, 23, 7, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.15", "11 0.08", "13 0.08", "14 -0.15", "15 0.16", "16 -0.15", "17 0.42", "18 -0.14", "19 0.16", "2 -0.36", "20 -0.14", "21 0.5", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "39 0.15", "4 -0.31", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 -0.31", "6 -0.62", "9 0.31" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 6 acceptor", "6 20 23 24 25 26 28 rings", "6 4 5 7 8 9 15 rings", "6 6 12 16 18 19 21 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 28, 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 } } }