PC-Compounds ::= { { id { id cid 54664472 }, 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, 69, 70 }, element { o, o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 14, 52, 16, 18, 32, 35, 9, 11, 15, 12, 13, 18, 16, 23, 51, 9, 10, 12, 36, 13, 37, 11, 14, 38, 16, 39, 40, 41, 17, 42, 43, 20, 44, 45, 21, 46, 19, 21, 22, 47, 48, 49, 50, 24, 25, 29, 53, 54, 26, 55, 56, 27, 57, 28, 58, 59, 28, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 34, 66, 67, 68, 69, 70 }, order { single, single, double, double, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 10, below 39, parity counterclockwise, type tetrahedral } }, 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, 69, 70 }, conformers { { x { { -7486, 10, -4 }, { 17726, 10, -4 }, { -47033, 10, -4 }, { 53611, 10, -4 }, { 7506, 10, -4 }, { -26682, 10, -4 }, { 3524, 10, -3 }, { -843, 10, -3 }, { -5629, 10, -4 }, { 1272, 10, -4 }, { 1341, 10, -3 }, { -23174, 10, -4 }, { -17029, 10, -4 }, { 4348, 10, -4 }, { 1619, 10, -3 }, { 22115, 10, -4 }, { -18396, 10, -4 }, { -38379, 10, -4 }, { -39932, 10, -4 }, { 10007, 10, -4 }, { -30205, 10, -4 }, { -51686, 10, -4 }, { 45703, 10, -4 }, { -54017, 10, -4 }, { -6002, 10, -3 }, { -64372, 10, -4 }, { -72492, 10, -4 }, { -76523, 10, -4 }, { 52588, 10, -4 }, { 49878, 10, -4 }, { 61689, 10, -4 }, { 56268, 10, -4 }, { 68078, 10, -4 }, { 6537, 10, -3 }, { 60487, 10, -4 }, { -62, 10, -2 }, { -6244, 10, -4 }, { -2995, 10, -4 }, { 18887, 10, -4 }, { -29347, 10, -4 }, { -25547, 10, -4 }, { 11969, 10, -4 }, { 7895, 10, -4 }, { 25833, 10, -4 }, { 18268, 10, -4 }, { -11194, 10, -4 }, { 537, 10, -4 }, { 8842, 10, -4 }, { 16867, 10, -4 }, { -30807, 10, -4 }, { 37878, 10, -4 }, { -527, 10, -3 }, { 52922, 10, -4 }, { 41435, 10, -4 }, { -57497, 10, -4 }, { -44632, 10, -4 }, { -57992, 10, -4 }, { -67448, 10, -4 }, { -59821, 10, -4 }, { -80752, 10, -4 }, { -70865, 10, -4 }, { -83852, 10, -4 }, { -81437, 10, -4 }, { 42781, 10, -4 }, { 63877, 10, -4 }, { 7516, 10, -3 }, { 70681, 10, -4 }, { 71314, 10, -4 }, { 57808, 10, -4 }, { 57175, 10, -4 } }, y { { 44019, 10, -4 }, { 3514, 10, -4 }, { 13442, 10, -4 }, { -36657, 10, -4 }, { 10625, 10, -4 }, { 13216, 10, -4 }, { 17075, 10, -4 }, { 28023, 10, -4 }, { 15754, 10, -4 }, { 26291, 10, -4 }, { 20288, 10, -4 }, { 27239, 10, -4 }, { 654, 10, -3 }, { 39383, 10, -4 }, { 7766, 10, -4 }, { 12681, 10, -4 }, { -6467, 10, -4 }, { 7397, 10, -4 }, { -7287, 10, -4 }, { -2675, 10, -4 }, { -13424, 10, -4 }, { -14366, 10, -4 }, { 11217, 10, -4 }, { -14851, 10, -4 }, { -20277, 10, -4 }, { -25337, 10, -4 }, { -27569, 10, -4 }, { -25032, 10, -4 }, { -92, 10, -4 }, { -13281, 10, -4 }, { 2587, 10, -4 }, { -23791, 10, -4 }, { -7923, 10, -4 }, { -21112, 10, -4 }, { -46918, 10, -4 }, { 37355, 10, -4 }, { 18926, 10, -4 }, { 19267, 10, -4 }, { 28154, 10, -4 }, { 3309, 10, -3 }, { 30345, 10, -4 }, { 37878, 10, -4 }, { 47057, 10, -4 }, { 391, 10, -3 }, { 16863, 10, -4 }, { -12299, 10, -4 }, { 396, 10, -4 }, { -12241, 10, -4 }, { -4547, 10, -4 }, { -23979, 10, -4 }, { 24636, 10, -4 }, { 52341, 10, -4 }, { 19126, 10, -4 }, { 7854, 10, -4 }, { -5051, 10, -4 }, { -16987, 10, -4 }, { -199, 10, -2 }, { -23559, 10, -4 }, { -3532, 10, -3 }, { -24592, 10, -4 }, { -383, 10, -2 }, { -32537, 10, -4 }, { -1525, 10, -3 }, { -15453, 10, -4 }, { 12821, 10, -4 }, { -5826, 10, -4 }, { -28788, 10, -4 }, { -46339, 10, -4 }, { -46911, 10, -4 }, { -56504, 10, -4 } }, z { { -18326, 10, -4 }, { -14242, 10, -4 }, { -6018, 10, -4 }, { -8689, 10, -4 }, { 11498, 10, -4 }, { 4966, 10, -4 }, { -7079, 10, -4 }, { 6775, 10, -4 }, { 15668, 10, -4 }, { -4919, 10, -4 }, { 2125, 10, -4 }, { 305, 10, -3 }, { 12203, 10, -4 }, { -12068, 10, -4 }, { 22865, 10, -4 }, { -7346, 10, -4 }, { 14991, 10, -4 }, { 291, 10, -4 }, { 3496, 10, -4 }, { 32007, 10, -4 }, { 1048, 10, -3 }, { -946, 10, -4 }, { -15144, 10, -4 }, { -15841, 10, -4 }, { 7788, 10, -4 }, { -20016, 10, -4 }, { 3712, 10, -4 }, { -10818, 10, -4 }, { -8066, 10, -4 }, { -11713, 10, -4 }, { 216, 10, -3 }, { -5134, 10, -4 }, { 874, 10, -3 }, { 5093, 10, -4 }, { -1543, 10, -4 }, { 12108, 10, -4 }, { 26155, 10, -4 }, { -1223, 10, -3 }, { 7483, 10, -4 }, { 9964, 10, -4 }, { -7156, 10, -4 }, { -19782, 10, -4 }, { -5108, 10, -4 }, { 19348, 10, -4 }, { 2864, 10, -3 }, { 20477, 10, -4 }, { 36506, 10, -4 }, { 26834, 10, -4 }, { 40356, 10, -4 }, { 12991, 10, -4 }, { -831, 10, -4 }, { -22841, 10, -4 }, { -17483, 10, -4 }, { -24665, 10, -4 }, { -19312, 10, -4 }, { -21109, 10, -4 }, { 18468, 10, -4 }, { -30383, 10, -4 }, { -19713, 10, -4 }, { 10271, 10, -4 }, { 5274, 10, -4 }, { -13984, 10, -4 }, { -11615, 10, -4 }, { -19659, 10, -4 }, { 509, 10, -3 }, { 16704, 10, -4 }, { 10616, 10, -4 }, { -3095, 10, -4 }, { 9078, 10, -4 }, { -5668, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421D1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899961, 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 { 61368, 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 11959743685038650851", "10622 236 18411420583472535998", "10693767 8 18335698407383911451", "11331351 85 18340214007509538841", "11410812 94 16515671214306417420", "11497681 19 18342746179067514766", "11578080 2 11530764752290737480", "11607047 403 18125993009222831664", "11720765 8 18264208195927967061", "1361 4 18341614768390745646", "13782708 43 17989203750382276177", "13885169 86 8935000369211959311", "14068700 675 18201443614048638825", "14347332 77 18413393128891907593", "14747281 78 7853307504897284984", "15183329 4 17167574999124013578", "15361156 5 17825696386419479020", "15475509 35 17846212285197802010", "18393751 57 10231769885739435317", "19309040 13 10809636930473230786", "19315092 285 17988931080600524368", "19958102 18 17749108906578519155", "20775438 99 17763166339302968179", "21458453 9 11959726096947270383", "23536364 44 17895186697525370949", "23559900 14 18412538808268039817", "23569914 152 18194095466761289509", "23569943 247 18343305877620754531", "255183 313 17905064563781990465", "2838139 119 13045944650465164124", "3504750 166 18125446306492062640", "38570 142 12324230677170613989", "392239 28 15697990813292555348", "3986486 107 10809629161320829034", "4112364 45 11743834815675368739", "4173938 188 18202558502624341626", "4258327 124 10881399855547979563", "439807 62 18412266168639943319", "45266715 3 17749666407094096776", "50009960 94 18116984500161314418", "5718773 13 18413107281606912487", "70251023 43 18338240495859266161", "7970288 3 18341050830183402599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68186, 10, -2 }, { 1963, 10, -2 }, { 494, 10, -2 }, { 199, 10, -2 }, { 31, 10, -1 }, { 4, 10, -1 }, { 77, 10, -2 }, { 2732, 10, -2 }, { -576, 10, -2 }, { -221, 10, -2 }, { -207, 10, -2 }, { 24, 10, -2 }, { -25, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1471144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3764, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 61, 67, 28, 26, 93, 47, 90, 32, 92, 23, 81, 34, 22, 33, 43, 42, 88, 48, 85, 87, 13, 19, 82, 29, 84, 31, 46, 76, 53, 24, 49, 70, 77, 41, 17, 69, 86, 60, 21, 18, 5, 54, 38, 72, 51, 73, 35, 83, 79, 78, 30, 80, 63, 75, 16, 15, 20, 57, 62, 64, 36, 91, 65, 55, 39, 12, 40, 10, 74, 94, 56, 71, 27, 68, 4, 50, 89, 52, 3, 58, 66, 9, 44, 59, 2, 7, 11, 6, 14, 8, 25, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "19 0.01", "2 -0.57", "21 -0.15", "22 -0.14", "23 0.44", "24 0.14", "25 -0.29", "27 0.14", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.36", "46 0.15", "5 -0.81", "50 0.15", "51 0.37", "52 0.4", "57 0.15", "6 -0.47", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.73", "9 0.41" } }, { 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 { 96, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 22 24 25 26 27 28 rings", "6 29 30 31 32 33 34 rings", "6 6 13 17 18 19 21 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }