PC-Compound ::= { id { id cid 56593282 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 30, 23, 31, 25, 32, 8, 9, 12, 10, 11, 13, 12, 15, 15, 16, 11, 33, 34, 10, 35, 36, 37, 38, 39, 40, 14, 19, 20, 16, 21, 17, 22, 18, 41, 42, 26, 27, 43, 24, 28, 44, 23, 45, 25, 46, 25, 29, 47, 48, 49, 50, 51, 52, 53, 29, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -50126, 10, -4 }, { 32456, 10, -4 }, { 56837, 10, -4 }, { -2504, 10, -4 }, { -28705, 10, -4 }, { 10242, 10, -4 }, { 34307, 10, -4 }, { -9311, 10, -4 }, { -11162, 10, -4 }, { -21658, 10, -4 }, { -19872, 10, -4 }, { 10079, 10, -4 }, { -41139, 10, -4 }, { 21532, 10, -4 }, { 22511, 10, -4 }, { 33784, 10, -4 }, { 23172, 10, -4 }, { 15921, 10, -4 }, { -51718, 10, -4 }, { -42979, 10, -4 }, { 21105, 10, -4 }, { 45467, 10, -4 }, { 32934, 10, -4 }, { -64139, 10, -4 }, { 45127, 10, -4 }, { 16679, 10, -4 }, { 21791, 10, -4 }, { -55401, 10, -4 }, { -65981, 10, -4 }, { -61493, 10, -4 }, { 19531, 10, -4 }, { 62713, 10, -4 }, { -2075, 10, -4 }, { -13715, 10, -4 }, { -16047, 10, -4 }, { -5196, 10, -4 }, { -2824, 10, -3 }, { -1675, 10, -3 }, { -14867, 10, -4 }, { -25307, 10, -4 }, { 33668, 10, -4 }, { 18748, 10, -4 }, { 5325, 10, -4 }, { -35079, 10, -4 }, { 11395, 10, -4 }, { 55108, 10, -4 }, { -72812, 10, -4 }, { 11258, 10, -4 }, { 12199, 10, -4 }, { 27055, 10, -4 }, { 16783, 10, -4 }, { 2052, 10, -3 }, { 32488, 10, -4 }, { -56839, 10, -4 }, { -75648, 10, -4 }, { -58431, 10, -4 }, { -69675, 10, -4 }, { -64645, 10, -4 }, { 21048, 10, -4 }, { 13711, 10, -4 }, { 14177, 10, -4 }, { 7192, 10, -3 }, { 55951, 10, -4 }, { 6521, 10, -3 } }, y { { 12972, 10, -4 }, { 3757, 10, -3 }, { 2434, 10, -3 }, { 867, 10, -4 }, { 10888, 10, -4 }, { -18648, 10, -4 }, { -17529, 10, -4 }, { 5006, 10, -4 }, { -2797, 10, -4 }, { 8075, 10, -4 }, { 1572, 10, -3 }, { -5227, 10, -4 }, { 5417, 10, -4 }, { 2679, 10, -4 }, { -24058, 10, -4 }, { -4135, 10, -4 }, { -38909, 10, -4 }, { -4656, 10, -3 }, { 6522, 10, -4 }, { -1225, 10, -4 }, { 16687, 10, -4 }, { 344, 10, -3 }, { 24008, 10, -4 }, { 987, 10, -4 }, { 17374, 10, -4 }, { -61655, 10, -4 }, { -43239, 10, -4 }, { -676, 10, -3 }, { -5655, 10, -4 }, { 13608, 10, -4 }, { 43565, 10, -4 }, { 26673, 10, -4 }, { 9157, 10, -4 }, { -3846, 10, -4 }, { -1239, 10, -3 }, { -4014, 10, -4 }, { 4784, 10, -4 }, { 1726, 10, -3 }, { 24843, 10, -4 }, { 18575, 10, -4 }, { -42106, 10, -4 }, { -41715, 10, -4 }, { -43696, 10, -4 }, { -2383, 10, -4 }, { 21451, 10, -4 }, { -1584, 10, -4 }, { 1442, 10, -4 }, { -67124, 10, -4 }, { -64265, 10, -4 }, { -65165, 10, -4 }, { -49011, 10, -4 }, { -32644, 10, -4 }, { -45564, 10, -4 }, { -11939, 10, -4 }, { -9971, 10, -4 }, { 19071, 10, -4 }, { 19306, 10, -4 }, { 3643, 10, -4 }, { 54382, 10, -4 }, { 4183, 10, -3 }, { 40457, 10, -4 }, { 32388, 10, -4 }, { 32484, 10, -4 }, { 17188, 10, -4 } }, z { { -17225, 10, -4 }, { -23, 10, -4 }, { 1602, 10, -4 }, { 1953, 10, -4 }, { 732, 10, -4 }, { 3787, 10, -4 }, { 429, 10, -3 }, { 14327, 10, -4 }, { -9402, 10, -4 }, { -11782, 10, -4 }, { 11377, 10, -4 }, { 2742, 10, -4 }, { 3698, 10, -4 }, { 2411, 10, -4 }, { 4507, 10, -4 }, { 3239, 10, -4 }, { 5667, 10, -4 }, { -5679, 10, -4 }, { -5323, 10, -4 }, { 15825, 10, -4 }, { 1314, 10, -4 }, { 2939, 10, -4 }, { 1037, 10, -4 }, { -2218, 10, -4 }, { 185, 10, -3 }, { -3267, 10, -4 }, { -19421, 10, -4 }, { 18931, 10, -4 }, { 9909, 10, -4 }, { -25811, 10, -4 }, { -805, 10, -4 }, { -11181, 10, -4 }, { 21448, 10, -4 }, { 1903, 10, -3 }, { -7279, 10, -4 }, { -18526, 10, -4 }, { -19869, 10, -4 }, { -15241, 10, -4 }, { 7875, 10, -4 }, { 20457, 10, -4 }, { 6052, 10, -4 }, { 1531, 10, -3 }, { -5737, 10, -4 }, { 23158, 10, -4 }, { 642, 10, -4 }, { 3573, 10, -4 }, { -8712, 10, -4 }, { -11054, 10, -4 }, { 6379, 10, -4 }, { -325, 10, -3 }, { -27269, 10, -4 }, { -21864, 10, -4 }, { -19829, 10, -4 }, { 28369, 10, -4 }, { 12338, 10, -4 }, { -34794, 10, -4 }, { -21276, 10, -4 }, { -2909, 10, -3 }, { -1585, 10, -4 }, { 8312, 10, -4 }, { -9842, 10, -4 }, { -9728, 10, -4 }, { -17531, 10, -4 }, { -16041, 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 "035F8B8200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 149818, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56002, 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 { "10010297 198 17914923966430892851", "10835480 77 18260541209228237069", "11062273 19 18263925441488013870", "11135926 11 18413389830409576907", "11181472 205 18200599069724696313", "11421498 54 17918002641569112840", "11719270 70 18410848863617662306", "11991303 11 18120385495509447782", "12107183 9 17551525340613231897", "12236239 1 17847066588136333913", "12730499 353 18334861631996138576", "12788726 201 17274553048675662097", "13009979 54 17343222913875264410", "13583140 156 18334572434963680869", "13785724 45 17695639450199004807", "13911987 19 18338802315761482644", "14068700 686 18333732394599734797", "14294032 229 18046631376462200750", "14790565 3 18123472940801917819", "15183329 4 10375606884161462329", "15219462 58 17977424635449151545", "15419008 42 17970607624760458413", "15484559 13 18341894087346608750", "16989378 47 17559124164014732598", "16991971 28 18121779431604745314", "17492 89 18125724487429103019", "19315958 150 18338249211128190235", "19319366 153 18201432610146838322", "20028762 73 18272654541420720518", "20775438 99 17543026170911672060", "23559900 14 18190456070051085187", "255183 451 17913778214716450262", "3103668 31 17834679670516432038", "3178227 256 18408609179970068088", "38695281 34 18339359768594056282", "4015057 19 18265039255441625709", "4073 2 18040157314659363161", "4144715 1 18189911833576595409", "4403749 210 18120651598365676248", "5309563 4 17979637827644388462", "6669772 16 18271818938495879006", "6695519 79 18270126849918843155", "9658208 31 18055353793800198616", "9777508 108 17908139137815857066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 1477, 10, -2 }, { 609, 10, -2 }, { 154, 10, -2 }, { 1832, 10, -2 }, { 928, 10, -2 }, { -59, 10, -2 }, { -858, 10, -2 }, { -166, 10, -2 }, { -1188, 10, -2 }, { -179, 10, -2 }, { 265, 10, -2 }, { 1, 10, -1 }, { 132, 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 { 1330406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3431, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 121, 127, 132, 99, 114, 92, 87, 84, 41, 128, 71, 34, 101, 20, 152, 134, 4, 138, 125, 73, 131, 135, 147, 80, 123, 148, 154, 79, 140, 74, 29, 117, 98, 110, 149, 54, 19, 96, 36, 109, 94, 70, 37, 120, 151, 28, 81, 68, 47, 69, 112, 91, 146, 157, 27, 102, 18, 48, 150, 23, 111, 30, 49, 115, 45, 39, 16, 118, 55, 25, 129, 100, 8, 83, 32, 89, 158, 10, 31, 130, 108, 26, 65, 38, 17, 105, 40, 6, 72, 145, 86, 141, 155, 160, 144, 77, 103, 75, 59, 133, 42, 5, 51, 43, 33, 85, 15, 24, 62, 95, 126, 90, 93, 124, 56, 1, 153, 107, 61, 136, 139, 113, 88, 137, 52, 97, 46, 106, 159, 116, 143, 58, 156, 60, 63, 57, 35, 76, 7, 78, 44, 142, 66, 119, 104, 9, 122, 12, 64, 67, 53, 82, 50, 22, 14, 21, 13, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.48", "16 0.31", "17 0.14", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.84", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "54 0.15", "55 0.15", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 18 26 27 hydrophobe", "3 4 6 12 cation", "3 6 7 15 cation", "6 13 19 20 24 28 29 rings", "6 14 16 21 22 23 25 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 15 16 rings" } } }, count { heavy-atom 32, 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 4 } }