PC-Compounds ::= { { id { id cid 57808558 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 5, 12, 18, 23, 18, 24, 5, 7, 8, 6, 10, 11, 14, 15, 9, 26, 12, 18, 16, 27, 17, 28, 29, 16, 17, 21, 19, 30, 20, 31, 32, 33, 22, 34, 22, 35, 36, 37, 38, 39, 25, 40, 25, 41, 42 }, order { single, double, single, double, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 3252, 10, -4 }, { 43966, 10, -4 }, { 41985, 10, -4 }, { 535, 10, -4 }, { -4465, 10, -4 }, { -18662, 10, -4 }, { -8027, 10, -4 }, { 14342, 10, -4 }, { 22611, 10, -4 }, { -2549, 10, -3 }, { -25511, 10, -4 }, { 16625, 10, -4 }, { -46015, 10, -4 }, { -12163, 10, -4 }, { -12146, 10, -4 }, { -39166, 10, -4 }, { -39187, 10, -4 }, { 36988, 10, -4 }, { -20418, 10, -4 }, { -204, 10, -2 }, { -60641, 10, -4 }, { -24536, 10, -4 }, { 57361, 10, -4 }, { 55443, 10, -4 }, { 63719, 10, -4 }, { 18553, 10, -4 }, { -20296, 10, -4 }, { -20332, 10, -4 }, { 22403, 10, -4 }, { -9044, 10, -4 }, { -9015, 10, -4 }, { -44372, 10, -4 }, { -44409, 10, -4 }, { -23641, 10, -4 }, { -2361, 10, -3 }, { -62309, 10, -4 }, { -65524, 10, -4 }, { -65537, 10, -4 }, { -30964, 10, -4 }, { 63037, 10, -4 }, { 59527, 10, -4 }, { 74488, 10, -4 } }, y { { -19757, 10, -4 }, { -13962, 10, -4 }, { 7253, 10, -4 }, { 425, 10, -3 }, { -8664, 10, -4 }, { -11498, 10, -4 }, { 15905, 10, -4 }, { 5885, 10, -4 }, { -5286, 10, -4 }, { -13325, 10, -4 }, { -1241, 10, -3 }, { -17773, 10, -4 }, { -16974, 10, -4 }, { 21975, 10, -4 }, { 21069, 10, -4 }, { -16063, 10, -4 }, { -15148, 10, -4 }, { -3922, 10, -4 }, { 33212, 10, -4 }, { 32304, 10, -4 }, { -19895, 10, -4 }, { 38376, 10, -4 }, { -12365, 10, -4 }, { 82, 10, -2 }, { -139, 10, -3 }, { 15912, 10, -4 }, { -12657, 10, -4 }, { -11022, 10, -4 }, { -26959, 10, -4 }, { 18079, 10, -4 }, { 1646, 10, -3 }, { -17482, 10, -4 }, { -15849, 10, -4 }, { 37937, 10, -4 }, { 36325, 10, -4 }, { -30704, 10, -4 }, { -15915, 10, -4 }, { -15266, 10, -4 }, { 47123, 10, -4 }, { -20421, 10, -4 }, { 17182, 10, -4 }, { -37, 10, -3 } }, z { { -745, 10, -4 }, { 5468, 10, -4 }, { -579, 10, -3 }, { 16, 10, -3 }, { -32, 10, -3 }, { -415, 10, -4 }, { 606, 10, -4 }, { 21, 10, -3 }, { -218, 10, -4 }, { 11609, 10, -4 }, { -12533, 10, -4 }, { -68, 10, -3 }, { -6, 10, -2 }, { -11252, 10, -4 }, { 1289, 10, -3 }, { 11518, 10, -4 }, { -12626, 10, -4 }, { -177, 10, -4 }, { -10826, 10, -4 }, { 13318, 10, -4 }, { -696, 10, -4 }, { 146, 10, -3 }, { 5331, 10, -4 }, { -5583, 10, -4 }, { -108, 10, -4 }, { 673, 10, -4 }, { 2114, 10, -3 }, { -21995, 10, -4 }, { -1119, 10, -4 }, { -20914, 10, -4 }, { 22228, 10, -4 }, { 20952, 10, -4 }, { -22131, 10, -4 }, { -20058, 10, -4 }, { 22883, 10, -4 }, { -1094, 10, -4 }, { 8265, 10, -4 }, { -9332, 10, -4 }, { 1793, 10, -4 }, { 9864, 10, -4 }, { -1009, 10, -3 }, { -8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037216AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856193, 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 { 35523, 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 { "10050765 1 18194965145746355630", "104564 63 18411981339082459365", "10670039 82 18263381269369001212", "11045515 52 18261949756146855661", "11101153 10 18263089958706815796", "11578080 2 17129329496564131133", "12107183 9 17685768031095174250", "12166972 35 17822573927150222375", "12236239 1 17775007950743242519", "12390115 104 18269570359907476664", "12516196 113 18339641264898209235", "12760667 363 18410572907136174651", "12788726 201 18336536149455889395", "13004483 165 18339636836649276745", "13073987 5 18409724033748636738", "13134695 92 18197496449320433365", "13140716 1 18195246856803836434", "13631057 29 18410288103554132098", "13911987 19 18188781685081940382", "14028597 1 17749385928322621091", "140371 6 18187941611127563622", "14118638 360 18407760336098726286", "14347332 77 18341898446606694534", "14840074 17 18200601422216326670", "14910302 57 17346335790402175078", "14955137 171 18123756610855329755", "15131766 46 15050021265140399434", "15849732 13 17846220012134403559", "16087824 20 18339642223720784837", "16752209 62 18339065030721529426", "17138139 8 17622397764507434061", "17357779 13 18340757226387469909", "17492 89 18265612092215122866", "1813 80 18270697470578158007", "19427546 62 17618507580240386361", "200 152 18408600383428931822", "21049683 271 18117844532600692477", "21236236 1 18410856525559755976", "21641784 216 18261688029134678788", "21756936 100 17130150797517371280", "21792961 116 18114452406038109615", "22182313 1 17844820195981678926", "23175994 123 18187928443137414927", "23227448 37 18264490585705883252", "23402539 116 18411980286378037791", "23558518 356 18117006493738861922", "23559900 14 17604144956072196282", "25147074 1 18261127265736348564", "283562 15 18408884018805828139", "3027735 51 18338516339848807315", "312423 11 18187939361107636422", "350125 39 18412266142632899064", "376196 1 16089801532295037981", "3918712 181 17686066390011468724", "404807 14 14930360048510233176", "4409770 3 18339912728690788029", "469060 322 18335713731880140257", "497634 4 18113899338782746654", "5104073 3 18337100161110069994", "5171179 24 17916286398819573289", "57527295 17 18044345350366065399", "5969126 39 18341323453147672133", "6009941 240 17458069249255277905", "7164475 11 18411139100195833206", "7237137 82 18411420605095156572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49955, 10, -2 }, { 121, 10, -1 }, { 375, 10, -2 }, { 114, 10, -2 }, { 149, 10, -1 }, { 437, 10, -2 }, { 3, 10, -2 }, { -716, 10, -2 }, { -17, 10, -2 }, { -511, 10, -2 }, { 19, 10, -2 }, { -93, 10, -2 }, { 3, 10, -1 }, { -59, 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 { 111783, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, 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 -0.62", "10 -0.15", "11 -0.15", "12 0.16", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.14", "22 -0.15", "23 0.16", "24 0.16", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "5 0.31", "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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "3 2 3 18 cation", "6 1 4 5 8 9 12 rings", "6 2 3 18 23 24 25 rings", "6 6 10 11 13 16 17 rings", "6 7 14 15 19 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 } } }