PC-Compounds ::= { { id { id cid 60451300 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 10, 14, 22, 24, 41, 24, 6, 10, 7, 9, 11, 9, 12, 19, 25, 15, 12, 26, 27, 16, 17, 18, 20, 21, 16, 28, 29, 20, 30, 21, 31, 32, 33, 34, 37, 38, 23, 35, 36, 24, 39, 40 }, order { single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 28, right 16, rtop 29, rbottom 13, parity opposite, type planar } }, 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 }, conformers { { x { { 36013, 10, -4 }, { -52142, 10, -4 }, { -83137, 10, -4 }, { -64808, 10, -4 }, { 33354, 10, -4 }, { 4692, 10, -3 }, { 50354, 10, -4 }, { 70505, 10, -4 }, { 57212, 10, -4 }, { 26727, 10, -4 }, { 63684, 10, -4 }, { 73675, 10, -4 }, { -11022, 10, -4 }, { -3866, 10, -3 }, { 12712, 10, -4 }, { 3579, 10, -4 }, { -1734, 10, -3 }, { -18525, 10, -4 }, { 81358, 10, -4 }, { -31158, 10, -4 }, { -32343, 10, -4 }, { -59925, 10, -4 }, { -73813, 10, -4 }, { -73219, 10, -4 }, { 54714, 10, -4 }, { 66234, 10, -4 }, { 84026, 10, -4 }, { 8853, 10, -4 }, { 7291, 10, -4 }, { -1192, 10, -3 }, { -13756, 10, -4 }, { 89764, 10, -4 }, { 77782, 10, -4 }, { 85004, 10, -4 }, { -55418, 10, -4 }, { -60723, 10, -4 }, { -36038, 10, -4 }, { -3777, 10, -3 }, { -80125, 10, -4 }, { -78426, 10, -4 }, { -82688, 10, -4 } }, y { { -19376, 10, -4 }, { 605, 10, -4 }, { -1252, 10, -3 }, { -3246, 10, -4 }, { 5512, 10, -4 }, { 2665, 10, -4 }, { -10528, 10, -4 }, { 7413, 10, -4 }, { 1174, 10, -3 }, { -5286, 10, -4 }, { -14942, 10, -4 }, { -5759, 10, -4 }, { 3107, 10, -4 }, { 1428, 10, -4 }, { -6178, 10, -4 }, { 3991, 10, -4 }, { -9326, 10, -4 }, { 14701, 10, -4 }, { 17027, 10, -4 }, { -10167, 10, -4 }, { 13862, 10, -4 }, { 11698, 10, -4 }, { 6884, 10, -4 }, { -3304, 10, -4 }, { 22034, 10, -4 }, { -2521, 10, -3 }, { -9095, 10, -4 }, { -1585, 10, -3 }, { 13814, 10, -4 }, { -18582, 10, -4 }, { 24468, 10, -4 }, { 11914, 10, -4 }, { 24619, 10, -4 }, { 22044, 10, -4 }, { 16536, 10, -4 }, { 19001, 10, -4 }, { -19872, 10, -4 }, { 23099, 10, -4 }, { 15214, 10, -4 }, { 2109, 10, -4 }, { -19056, 10, -4 } }, z { { -5083, 10, -4 }, { -8897, 10, -4 }, { 9655, 10, -4 }, { 19388, 10, -4 }, { 1143, 10, -4 }, { 1675, 10, -4 }, { -1436, 10, -4 }, { 512, 10, -3 }, { 5001, 10, -4 }, { -2289, 10, -4 }, { -1336, 10, -4 }, { 1989, 10, -4 }, { -3823, 10, -4 }, { -7227, 10, -4 }, { -3835, 10, -4 }, { -2041, 10, -4 }, { -3559, 10, -4 }, { -5787, 10, -4 }, { 8645, 10, -4 }, { -5261, 10, -4 }, { -7491, 10, -4 }, { -4426, 10, -4 }, { -619, 10, -4 }, { 10494, 10, -4 }, { 7427, 10, -4 }, { -3773, 10, -4 }, { 2072, 10, -4 }, { -6984, 10, -4 }, { 838, 10, -4 }, { -1861, 10, -4 }, { -6094, 10, -4 }, { 13459, 10, -4 }, { 15685, 10, -4 }, { -373, 10, -4 }, { 434, 10, -3 }, { -12559, 10, -4 }, { -5001, 10, -4 }, { -9269, 10, -4 }, { 2614, 10, -4 }, { -9344, 10, -4 }, { 16957, 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 "039A69E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626563, 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 { 40727, 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 { "10 15 18334857225053718138", "10066227 49 11097844182141842592", "10299344 5 17632856425529504791", "106641 1 18343305890541617971", "11181472 205 14764083228487086434", "11315181 36 17489866056046695111", "11524674 6 15574720179346041137", "11638347 137 17458336413400964938", "11719270 70 12107782996044938888", "12730499 353 18410855426570724966", "13073987 5 18261670351011909620", "13533116 47 16988280868115038574", "13685833 64 18334577927604379508", "13914758 101 12679465270354669839", "14251764 18 17346880048568090129", "14251764 46 17240482503039558607", "14461889 52 18040437689549465666", "14617042 71 18059288890282719472", "14849402 71 17846214513848602641", "14856354 85 15913319218217070941", "14933364 13 18341890784242223660", "15183329 4 17060052627836632521", "15510794 2 18333730192082851815", "15690457 1 14273451492241089720", "15706992 2 15697732484416992027", "17093844 174 18113899335110602301", "18335252 98 18408044009376311419", "18608769 82 18334013912974179915", "195137 175 16917350346256434097", "20157964 124 18272086090051776702", "20281389 69 18408598141930724636", "21033648 29 18129083680683646226", "21095123 145 16200148846624814511", "21095123 293 16200159785542436641", "21130935 74 18189053105550682507", "21267235 1 18334580122359067756", "21521721 280 18272932734905215274", "21792934 111 18333448747081670429", "220451 1 16917341520103844343", "22224240 67 16660642960093901354", "23559900 14 18270386300071332136", "28498 318 9223234052978715824", "3383291 50 17749396987932525579", "34797466 226 17918276437935504100", "3545911 37 18411133615612111140", "4073 2 18261392282704420306", "4339292 15 16732985380069689563", "445580 37 13973973094957341003", "5104073 3 18263361382631125296", "5719381 82 16588316025285164155", "5758199 1 17703789227878391806", "59682541 35 18334859454194570537", "9953998 17 18260271837769488345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47517, 10, -2 }, { 2693, 10, -2 }, { 162, 10, -2 }, { 1, 10, 0 }, { 921, 10, -2 }, { 6, 10, -2 }, { 29, 10, -2 }, { -257, 10, -2 }, { 898, 10, -2 }, { -174, 10, -2 }, { -5, 10, -2 }, { 16, 10, -1 }, { 1, 10, -2 }, { 179, 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 { 1011629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2653, 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, 29, 18, 22, 2, 15, 32, 28, 25, 12, 19, 23, 11, 13, 8, 31, 24, 16, 7, 9, 3, 21, 20, 27, 17, 10, 4, 26, 14, 30, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.33", "11 -0.15", "12 -0.15", "13 0.03", "14 0.08", "15 -0.11", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.06", "24 0.66", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.5", "5 -0.57", "6 0.23", "7 0.04", "8 -0.14", "9 -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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 24 anion", "5 1 5 6 7 10 rings", "6 13 14 17 18 20 21 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }