PC-Compounds ::= { { id { id cid 60188092 }, 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 }, element { o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 10, 14, 8, 20, 19, 27, 33, 29, 33, 9, 11, 15, 16, 19, 47, 17, 10, 12, 34, 11, 35, 36, 37, 13, 38, 39, 14, 40, 41, 16, 42, 17, 43, 44, 45, 46, 18, 20, 48, 21, 22, 23, 24, 25, 26, 27, 49, 28, 50, 30, 51, 31, 52, 29, 29, 53, 32, 54, 32, 55, 56, 57, 58 }, order { single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 42, parity clockwise, 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 }, conformers { { x { { 9362, 10, -4 }, { -59033, 10, -4 }, { 35407, 10, -4 }, { 75613, 10, -4 }, { 92451, 10, -4 }, { -17792, 10, -4 }, { 31109, 10, -4 }, { -48906, 10, -4 }, { -11209, 10, -4 }, { 2337, 10, -4 }, { -6193, 10, -4 }, { -13337, 10, -4 }, { -6149, 10, -4 }, { 8512, 10, -4 }, { -29851, 10, -4 }, { 17222, 10, -4 }, { -41825, 10, -4 }, { -4696, 10, -3 }, { 39224, 10, -4 }, { -57769, 10, -4 }, { 53471, 10, -4 }, { -67572, 10, -4 }, { 56988, 10, -4 }, { 63296, 10, -4 }, { -67098, 10, -4 }, { -77582, 10, -4 }, { 70342, 10, -4 }, { 7675, 10, -3 }, { 79958, 10, -4 }, { -76634, 10, -4 }, { -87117, 10, -4 }, { -86644, 10, -4 }, { 89625, 10, -4 }, { -13557, 10, -4 }, { 9226, 10, -4 }, { -6847, 10, -4 }, { -3297, 10, -4 }, { -9399, 10, -4 }, { -23993, 10, -4 }, { -1134, 10, -3 }, { -6865, 10, -4 }, { 12475, 10, -4 }, { -28872, 10, -4 }, { -31921, 10, -4 }, { 15769, 10, -4 }, { 14883, 10, -4 }, { 3503, 10, -3 }, { -43267, 10, -4 }, { 49734, 10, -4 }, { 60588, 10, -4 }, { -59421, 10, -4 }, { -78287, 10, -4 }, { 84358, 10, -4 }, { -76267, 10, -4 }, { -94914, 10, -4 }, { -94068, 10, -4 }, { 95176, 10, -4 }, { 93088, 10, -4 } }, y { { -5964, 10, -4 }, { -12538, 10, -4 }, { -17043, 10, -4 }, { 25265, 10, -4 }, { 8223, 10, -4 }, { -16846, 10, -4 }, { 514, 10, -3 }, { -21852, 10, -4 }, { -16052, 10, -4 }, { -17888, 10, -4 }, { -24596, 10, -4 }, { -2839, 10, -4 }, { 8658, 10, -4 }, { 5471, 10, -4 }, { -2479, 10, -3 }, { 3519, 10, -4 }, { -17152, 10, -4 }, { -5027, 10, -4 }, { -5436, 10, -4 }, { -2568, 10, -4 }, { -2156, 10, -4 }, { 7869, 10, -4 }, { 10771, 10, -4 }, { -12098, 10, -4 }, { 18572, 10, -4 }, { 7318, 10, -4 }, { 13343, 10, -4 }, { -9229, 10, -4 }, { 3612, 10, -4 }, { 28724, 10, -4 }, { 17469, 10, -4 }, { 28173, 10, -4 }, { 21948, 10, -4 }, { -24483, 10, -4 }, { -24725, 10, -4 }, { -35504, 10, -4 }, { -22261, 10, -4 }, { -3695, 10, -4 }, { -544, 10, -4 }, { 10718, 10, -4 }, { 17733, 10, -4 }, { 13889, 10, -4 }, { -34227, 10, -4 }, { -27543, 10, -4 }, { -6347, 10, -4 }, { 11114, 10, -4 }, { 14394, 10, -4 }, { 964, 10, -4 }, { 1867, 10, -3 }, { -22155, 10, -4 }, { 19281, 10, -4 }, { -852, 10, -4 }, { -16864, 10, -4 }, { 3706, 10, -3 }, { 17044, 10, -4 }, { 36077, 10, -4 }, { 28475, 10, -4 }, { 23809, 10, -4 } }, z { { -7366, 10, -4 }, { 7558, 10, -4 }, { 5095, 10, -4 }, { -6492, 10, -4 }, { -3893, 10, -4 }, { -9156, 10, -4 }, { 10373, 10, -4 }, { 5609, 10, -4 }, { 4107, 10, -4 }, { -3139, 10, -4 }, { -14121, 10, -4 }, { 11303, 10, -4 }, { 4265, 10, -4 }, { 116, 10, -3 }, { -9697, 10, -4 }, { 13518, 10, -4 }, { -47, 10, -2 }, { -9617, 10, -4 }, { 6349, 10, -4 }, { -1569, 10, -4 }, { 3711, 10, -4 }, { -782, 10, -4 }, { -246, 10, -4 }, { 5226, 10, -4 }, { -9715, 10, -4 }, { 8916, 10, -4 }, { -2581, 10, -4 }, { 2801, 10, -4 }, { -1098, 10, -4 }, { -8949, 10, -4 }, { 9682, 10, -4 }, { 75, 10, -3 }, { -7299, 10, -4 }, { 10777, 10, -4 }, { 1928, 10, -4 }, { -13063, 10, -4 }, { -24413, 10, -4 }, { 21507, 10, -4 }, { 1237, 10, -3 }, { -5183, 10, -4 }, { 10368, 10, -4 }, { -4658, 10, -4 }, { -4158, 10, -4 }, { -20125, 10, -4 }, { 18036, 10, -4 }, { 21055, 10, -4 }, { 11742, 10, -4 }, { -17813, 10, -4 }, { -182, 10, -3 }, { 8352, 10, -4 }, { -17378, 10, -4 }, { 16052, 10, -4 }, { 3966, 10, -4 }, { -15902, 10, -4 }, { 17232, 10, -4 }, { 1347, 10, -4 }, { -464, 10, -4 }, { -17531, 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 "039665BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792686, 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 { 66672, 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 18259704472273142985", "10190206 1 17632301134152074161", "10533779 47 14996546393250671176", "10674148 151 18410568505591009154", "11103572 155 18260545619506068482", "11135609 99 8718531823376882601", "11181472 205 18341618053845119584", "11211813 128 12468356830045107368", "11386260 185 15339109178773241562", "11408170 132 18272087236761221752", "11672396 43 11026062540174240552", "12082328 90 18260828232891126995", "12539765 74 18410860949709108358", "12838862 33 16774071878857408614", "13383668 254 17750248039839296736", "13530399 1 18260554472040210236", "15064981 113 15841556275582871205", "15183329 4 17846500357144201554", "15198563 99 16056613027608511000", "15276724 80 18260258629906640636", "15444296 121 18041000704386357995", "15461852 350 17774996925968038487", "15604295 49 18268142231658423688", "1577012 14 18409160021851752658", "15890870 6 18341328908711192585", "16087824 20 18271526395473258097", "16989713 51 17416394571560659015", "18335252 98 12179842788688949280", "19302320 297 18334304175691744925", "19315958 150 18339647750066854199", "195137 175 18413393141608128040", "2026 5 10015866483563428821", "20721686 146 18411981317702887581", "21095123 293 18333452049289093812", "21895431 317 11959742538399142988", "22149856 69 13912878653849842421", "23559900 14 17130698577857072386", "23576562 1 17058911429462464377", "2747138 104 13623525719107467959", "3178227 256 13623533450217087462", "335352 9 18130783478104343223", "3711267 37 18335712636500494892", "4017518 198 15913052040832736758", "4073 2 18113901580376698563", "4169191 19 18343019952898506441", "45270241 37 18335426768984881390", "4625314 4 18411983572697646358", "59682541 35 12612756825844296862", "6009941 240 18260832600988892571", "6086070 43 16988550343090124787", "6328613 192 18411135857083937971", "6371380 46 17775278395816455162", "9689198 14 18187085040029567963", "9953998 17 16805606975942644467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63483, 10, -2 }, { 3247, 10, -2 }, { 29, 10, -1 }, { 11, 10, -1 }, { 1428, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { 2691, 10, -2 }, { -157, 10, -2 }, { -329, 10, -2 }, { -87, 10, -2 }, { -69, 10, -2 }, { -7, 10, -2 }, { -111, 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 { 1400505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3407, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 17, 58, 10, 64, 98, 124, 60, 81, 97, 51, 93, 86, 50, 80, 82, 90, 120, 13, 103, 117, 28, 36, 32, 87, 47, 45, 43, 110, 46, 106, 95, 56, 30, 122, 52, 114, 84, 16, 112, 72, 116, 54, 104, 113, 108, 71, 57, 70, 21, 111, 73, 59, 74, 89, 25, 100, 68, 99, 69, 115, 105, 20, 33, 109, 26, 24, 63, 102, 31, 22, 65, 42, 75, 14, 23, 37, 67, 18, 7, 94, 121, 66, 119, 39, 38, 11, 85, 27, 83, 53, 92, 107, 61, 12, 35, 101, 29, 15, 2, 6, 3, 123, 76, 77, 91, 48, 9, 41, 49, 88, 44, 4, 40, 118, 79, 19, 34, 96, 5, 55, 8, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.54", "10 0.26", "11 0.21", "14 0.28", "15 0.45", "16 0.3", "17 0.11", "18 -0.15", "19 0.54", "2 -0.02", "20 0.09", "21 0.09", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.56", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.69", "7 -0.73", "8 -0.41", "9 0.21" } }, { 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 { 88, 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "4 6 9 10 11 rings", "5 2 8 17 18 20 rings", "5 4 5 27 29 33 rings", "6 1 9 10 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }