PC-Compounds ::= { { id { id cid 70240455 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 14, 7, 8, 28, 11, 36, 37, 6, 7, 20, 21, 9, 22, 23, 24, 25, 11, 12, 15, 26, 27, 12, 13, 16, 14, 14, 17, 29, 30, 31, 18, 32, 19, 33, 19, 34, 35 }, order { double, 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, single, double, 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 }, conformers { { x { { -43, 10, -4 }, { 23879, 10, -4 }, { -16143, 10, -4 }, { -3158, 10, -4 }, { -37517, 10, -4 }, { -45311, 10, -4 }, { -22846, 10, -4 }, { -2585, 10, -4 }, { -59917, 10, -4 }, { 20093, 10, -4 }, { 345, 10, -3 }, { 5412, 10, -4 }, { 26329, 10, -4 }, { 18335, 10, -4 }, { -67807, 10, -4 }, { 27811, 10, -4 }, { 4031, 10, -3 }, { 41732, 10, -4 }, { 47974, 10, -4 }, { -42156, 10, -4 }, { -3819, 10, -3 }, { -44835, 10, -4 }, { -40797, 10, -4 }, { -22358, 10, -4 }, { -18075, 10, -4 }, { -64575, 10, -4 }, { -60445, 10, -4 }, { -21339, 10, -4 }, { -63601, 10, -4 }, { -78217, 10, -4 }, { -6775, 10, -3 }, { 23179, 10, -4 }, { 45419, 10, -4 }, { 47703, 10, -4 }, { 58813, 10, -4 }, { 2108, 10, -4 }, { -13262, 10, -4 } }, y { { -20284, 10, -4 }, { 2743, 10, -3 }, { 1442, 10, -4 }, { 27341, 10, -4 }, { -1826, 10, -4 }, { -4768, 10, -4 }, { -5931, 10, -4 }, { 3316, 10, -4 }, { -427, 10, -4 }, { -831, 10, -3 }, { 15352, 10, -4 }, { -9292, 10, -4 }, { 4128, 10, -4 }, { 16483, 10, -4 }, { -3689, 10, -4 }, { -19998, 10, -4 }, { 4931, 10, -4 }, { -19172, 10, -4 }, { -6723, 10, -4 }, { -7183, 10, -4 }, { 8884, 10, -4 }, { -15513, 10, -4 }, { 425, 10, -4 }, { -16695, 10, -4 }, { -4095, 10, -4 }, { -546, 10, -3 }, { 10357, 10, -4 }, { 9471, 10, -4 }, { 1439, 10, -4 }, { -498, 10, -4 }, { -14454, 10, -4 }, { -2983, 10, -3 }, { 14522, 10, -4 }, { -28243, 10, -4 }, { -6085, 10, -4 }, { 35988, 10, -4 }, { 27605, 10, -4 } }, z { { 224, 10, -4 }, { 571, 10, -4 }, { -203, 10, -4 }, { 0, 10, 0 }, { -11498, 10, -4 }, { 1358, 10, -4 }, { -10562, 10, -4 }, { 102, 10, -4 }, { 95, 10, -4 }, { 692, 10, -4 }, { 191, 10, -4 }, { 333, 10, -4 }, { 779, 10, -4 }, { 518, 10, -4 }, { 12675, 10, -4 }, { 948, 10, -4 }, { 1118, 10, -4 }, { 1286, 10, -4 }, { 1372, 10, -4 }, { -19869, 10, -4 }, { -13797, 10, -4 }, { 3514, 10, -4 }, { 9888, 10, -4 }, { -8608, 10, -4 }, { -20266, 10, -4 }, { -8458, 10, -4 }, { -18, 10, -2 }, { 3263, 10, -4 }, { 21384, 10, -4 }, { 11554, 10, -4 }, { 14662, 10, -4 }, { 888, 10, -4 }, { 1192, 10, -4 }, { 1483, 10, -4 }, { 1637, 10, -4 }, { 45, 10, -4 }, { -425, 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 "042FC8C70000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 489605, 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 { 45694, 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 { "10354089 29 18342460348366113923", "10411042 1 18194682567110710482", "10688039 33 18114181900223230797", "10967382 1 18410850006263526876", "11045977 3 18113903792991269611", "11471102 20 18410004455656357110", "12236239 1 17775284980496827915", "12553582 1 18340752763647794302", "12616971 3 18130786781050238647", "13140716 1 18194108853889552832", "13862211 1 18410845543349894910", "14341114 176 18408609162911374787", "15042514 8 17907573632489061746", "15142383 8 18335983061237983085", "15196674 1 18338513036902619492", "15475509 35 16878207710996218664", "15475509 84 17917715647781693985", "15527383 91 18410576180533899637", "16945 1 18410294731469450040", "17492 89 17976533919262185554", "18785283 64 18042688497099409989", "19141452 34 17917424345893091559", "20612939 158 18410569626202991581", "20645477 70 18335416893620496182", "21041028 32 18341612582083697221", "21267235 1 18339365163331722294", "221490 88 18263924517374187047", "22182313 1 18118374359360853252", "2334 1 17833828653385473968", "23402539 116 18201144495145660406", "2748010 2 17977665639254992984", "335352 9 18411417336925536358", "34934 24 18269264824523882894", "4340502 62 16877657972520526250", "465052 167 18411423899097754023", "5104073 3 18267858398237434512", "7495541 125 17530687632155383807", "8863177 126 18041289867407620691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36931, 10, -2 }, { 1214, 10, -2 }, { 227, 10, -2 }, { 83, 10, -2 }, { 2041, 10, -2 }, { 113, 10, -2 }, { 4, 10, -2 }, { -378, 10, -2 }, { -272, 10, -2 }, { -248, 10, -2 }, { -8, 10, -2 }, { 101, 10, -2 }, { -1, 10, -1 }, { 2, 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 { 780721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 11, 19, 73, 81, 18, 61, 47, 7, 2, 49, 16, 44, 4, 55, 78, 37, 74, 68, 39, 35, 36, 27, 50, 57, 13, 34, 28, 86, 30, 71, 20, 21, 15, 51, 29, 75, 52, 85, 67, 38, 42, 54, 59, 84, 25, 10, 43, 76, 23, 58, 90, 72, 89, 77, 22, 40, 6, 82, 24, 9, 62, 5, 26, 31, 8, 83, 79, 32, 1, 56, 41, 69, 80, 14, 12, 65, 45, 60, 66, 63, 70, 88, 46, 3, 17, 53, 87, 33, 64, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.09", "11 0.11", "12 0.47", "13 0.09", "14 0.47", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "28 0.4", "3 -0.87", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.9", "7 0.37", "8 0.11" } }, { 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 { "9", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 10 13 16 17 18 19 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 22 } } }