PC-Compounds ::= { { id { id cid 4173716 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { s, s, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 32, 33, 33, 33 }, aid2 { 5, 6, 7, 15, 31, 18, 19, 21, 22, 12, 13, 14, 16, 17, 20, 31, 54, 11, 31, 65, 32, 18, 34, 35, 19, 36, 37, 20, 24, 23, 25, 21, 38, 39, 22, 40, 41, 42, 43, 44, 45, 23, 46, 47, 48, 49, 50, 25, 51, 52, 27, 29, 30, 53, 28, 55, 56, 32, 57, 58, 59, 60, 61, 62, 63, 64, 33, 66, 67, 68 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 10, right 32, rtop 28, rbottom 33, parity any, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -45218, 10, -4 }, { -7255, 10, -4 }, { -57727, 10, -4 }, { 30821, 10, -4 }, { -43065, 10, -4 }, { -52605, 10, -4 }, { -52504, 10, -4 }, { 7426, 10, -4 }, { 4098, 10, -4 }, { 17986, 10, -4 }, { 28437, 10, -4 }, { -453, 10, -2 }, { -56632, 10, -4 }, { -4913, 10, -4 }, { -29705, 10, -4 }, { 10183, 10, -4 }, { 14239, 10, -4 }, { -54227, 10, -4 }, { -65086, 10, -4 }, { -6694, 10, -4 }, { 25227, 10, -4 }, { 29066, 10, -4 }, { -18943, 10, -4 }, { -15674, 10, -4 }, { -2807, 10, -3 }, { 699, 10, -2 }, { 57676, 10, -4 }, { 52, 10, -1 }, { 66556, 10, -4 }, { 81104, 10, -4 }, { 4927, 10, -4 }, { 40367, 10, -4 }, { 43605, 10, -4 }, { -36099, 10, -4 }, { -42917, 10, -4 }, { -62525, 10, -4 }, { -47756, 10, -4 }, { 5281, 10, -4 }, { 6199, 10, -4 }, { 9766, 10, -4 }, { 13113, 10, -4 }, { -48917, 10, -4 }, { -63372, 10, -4 }, { -74399, 10, -4 }, { -67751, 10, -4 }, { 2729, 10, -3 }, { 30204, 10, -4 }, { 34073, 10, -4 }, { 33972, 10, -4 }, { -20309, 10, -4 }, { -14611, 10, -4 }, { -36318, 10, -4 }, { 73437, 10, -4 }, { 13117, 10, -4 }, { 60448, 10, -4 }, { 49769, 10, -4 }, { 59574, 10, -4 }, { 48453, 10, -4 }, { 58479, 10, -4 }, { 7528, 10, -3 }, { 63473, 10, -4 }, { 90371, 10, -4 }, { 83116, 10, -4 }, { 78811, 10, -4 }, { 19804, 10, -4 }, { 38815, 10, -4 }, { 54399, 10, -4 }, { 4009, 10, -3 } }, y { { 119, 10, -3 }, { 32055, 10, -4 }, { 6588, 10, -4 }, { -32546, 10, -4 }, { 13721, 10, -4 }, { -9588, 10, -4 }, { 4588, 10, -4 }, { -20045, 10, -4 }, { 7691, 10, -4 }, { 25983, 10, -4 }, { 17888, 10, -4 }, { 14492, 10, -4 }, { -7335, 10, -4 }, { -14876, 10, -4 }, { -4988, 10, -4 }, { -20876, 10, -4 }, { -30085, 10, -4 }, { 18243, 10, -4 }, { -2664, 10, -4 }, { -1348, 10, -4 }, { -21719, 10, -4 }, { -30455, 10, -4 }, { 3719, 10, -4 }, { -23584, 10, -4 }, { -1864, 10, -3 }, { -1787, 10, -4 }, { 7376, 10, -4 }, { 13692, 10, -4 }, { -14243, 10, -4 }, { 6069, 10, -4 }, { 21159, 10, -4 }, { 22998, 10, -4 }, { 37324, 10, -4 }, { 10045, 10, -4 }, { 23485, 10, -4 }, { -14215, 10, -4 }, { -12507, 10, -4 }, { -29829, 10, -4 }, { -12143, 10, -4 }, { -39918, 10, -4 }, { -27786, 10, -4 }, { 25065, 10, -4 }, { 23286, 10, -4 }, { 2054, 10, -4 }, { -11194, 10, -4 }, { -23482, 10, -4 }, { -12379, 10, -4 }, { -21154, 10, -4 }, { -38688, 10, -4 }, { 14116, 10, -4 }, { -34242, 10, -4 }, { -25603, 10, -4 }, { -5009, 10, -4 }, { 2975, 10, -4 }, { 15374, 10, -4 }, { 1683, 10, -4 }, { 19499, 10, -4 }, { 5902, 10, -4 }, { -19912, 10, -4 }, { -20832, 10, -4 }, { -11752, 10, -4 }, { 221, 10, -4 }, { 15478, 10, -4 }, { 832, 10, -3 }, { 3568, 10, -3 }, { 44065, 10, -4 }, { 39023, 10, -4 }, { 39517, 10, -4 } }, z { { -1631, 10, -3 }, { 324, 10, -3 }, { 26574, 10, -4 }, { 10273, 10, -4 }, { -23411, 10, -4 }, { -22739, 10, -4 }, { -1194, 10, -4 }, { 979, 10, -4 }, { -3829, 10, -4 }, { -261, 10, -4 }, { -3112, 10, -4 }, { 7332, 10, -4 }, { 6775, 10, -4 }, { -3098, 10, -4 }, { -11213, 10, -4 }, { 1539, 10, -3 }, { -7269, 10, -4 }, { 19078, 10, -4 }, { 1854, 10, -3 }, { -5472, 10, -4 }, { 17706, 10, -4 }, { -3735, 10, -4 }, { -9507, 10, -4 }, { -4803, 10, -4 }, { -8861, 10, -4 }, { 4963, 10, -4 }, { 707, 10, -3 }, { -5649, 10, -4 }, { -3255, 10, -4 }, { -1913, 10, -4 }, { -429, 10, -4 }, { -2692, 10, -4 }, { 832, 10, -4 }, { 11249, 10, -4 }, { 158, 10, -3 }, { 646, 10, -4 }, { 10554, 10, -4 }, { 19405, 10, -4 }, { 20685, 10, -4 }, { -5376, 10, -4 }, { -17927, 10, -4 }, { 25791, 10, -4 }, { 15732, 10, -4 }, { 15185, 10, -4 }, { 2486, 10, -3 }, { 28309, 10, -4 }, { 14853, 10, -4 }, { -6689, 10, -4 }, { -902, 10, -3 }, { -12127, 10, -4 }, { -295, 10, -3 }, { -10084, 10, -4 }, { 14834, 10, -4 }, { -3403, 10, -4 }, { 14066, 10, -4 }, { 12107, 10, -4 }, { -11001, 10, -4 }, { -12494, 10, -4 }, { 1478, 10, -4 }, { -3942, 10, -4 }, { -13456, 10, -4 }, { -1844, 10, -4 }, { 3316, 10, -4 }, { -12376, 10, -4 }, { 2049, 10, -4 }, { -632, 10, -3 }, { 496, 10, -4 }, { 10951, 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 "003FAF9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958037, 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 { 66037, 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 { "10674148 151 18131637799198580336", "11135926 11 18410289207698376532", "14028597 1 18131079211840104112", "14394314 77 18272655605982429537", "14790565 3 18413110575667194549", "14955137 171 17385726945344905909", "15001296 14 18262787584360882696", "15160629 131 18059859407620006134", "15183329 4 18411694418092830316", "15297060 5 17989487425015810506", "15328829 1 17918003741022653065", "15400415 2 17905038507058982532", "20721686 56 18334854970781508765", "21033650 10 15770059428522948495", "21298829 104 18272652359898730368", "21756936 100 17775291573598622933", "23559900 14 18268137851060521196", "3004659 81 18188479286000346972", "3178227 256 18333454253234589832", "3459 83 18341893017451280596", "3680242 22 18334285458329192290", "4093350 32 17131560449260988614", "437795 51 17967536765898422834", "444769 64 18412827979899464832", "460360 51 18189332377609979989", "59755656 215 18335127679787886934", "6138700 20 18408877448228291934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63844, 10, -2 }, { 1797, 10, -2 }, { 405, 10, -2 }, { 176, 10, -2 }, { 1063, 10, -2 }, { 26, 10, -2 }, { 32, 10, -2 }, { 434, 10, -2 }, { 343, 10, -2 }, { 416, 10, -2 }, { 37, 10, -2 }, { -366, 10, -2 }, { -18, 10, -2 }, { -164, 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 { 1282108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 10, 9, 25, 28, 29, 5, 31, 24, 7, 21, 27, 30, 16, 32, 15, 22, 17, 19, 11, 2, 13, 14, 23, 18, 8, 26, 3, 4, 20, 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 1.45", "10 -0.37", "11 -0.51", "12 0.36", "13 0.36", "14 0.1", "15 -0.01", "16 0.37", "17 0.37", "18 0.28", "19 0.28", "2 -0.38", "20 0.12", "21 0.28", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.06", "3 -0.56", "31 0.5", "32 0.33", "33 0.06", "4 -0.56", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "54 0.37", "6 -0.65", "65 0.37", "7 -0.85", "8 -0.84", "9 -0.55" } }, { 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 { 124, 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 { "13", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "3 26 29 30 hydrophobe", "6 14 15 20 23 24 25 rings", "6 3 7 12 13 18 19 rings", "6 4 8 16 17 21 22 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }