PC-Compounds ::= { { id { id cid 68461092 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 7, 19, 20, 56, 21, 10, 11, 13, 12, 15, 16, 14, 21, 27, 8, 9, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 20, 37, 22, 23, 38, 39, 40, 17, 25, 18, 21, 18, 24, 41, 24, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50, 26, 51, 52, 53, 54, 55 }, order { 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 14, bottom 20, below 37, parity any, 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 }, conformers { { x { { -22613, 10, -4 }, { 33477, 10, -4 }, { 47614, 10, -4 }, { -5793, 10, -3 }, { 31444, 10, -4 }, { 57227, 10, -4 }, { -30786, 10, -4 }, { -40163, 10, -4 }, { -38748, 10, -4 }, { -5034, 10, -3 }, { -48978, 10, -4 }, { 42486, 10, -4 }, { -67926, 10, -4 }, { 55467, 10, -4 }, { 18227, 10, -4 }, { 33429, 10, -4 }, { 11434, 10, -4 }, { 21064, 10, -4 }, { -9156, 10, -4 }, { 4353, 10, -3 }, { 4639, 10, -3 }, { -75387, 10, -4 }, { -7756, 10, -3 }, { -2485, 10, -4 }, { 11608, 10, -4 }, { -2194, 10, -4 }, { 7087, 10, -3 }, { -2473, 10, -3 }, { -34271, 10, -4 }, { -45233, 10, -4 }, { -437, 10, -2 }, { -31911, 10, -4 }, { -56671, 10, -4 }, { -44814, 10, -4 }, { -43401, 10, -4 }, { -5423, 10, -3 }, { 40398, 10, -4 }, { -63325, 10, -4 }, { 55329, 10, -4 }, { 64146, 10, -4 }, { 19138, 10, -4 }, { 42261, 10, -4 }, { 53193, 10, -4 }, { -78834, 10, -4 }, { -69375, 10, -4 }, { -84283, 10, -4 }, { -81218, 10, -4 }, { -73135, 10, -4 }, { -86348, 10, -4 }, { -7853, 10, -4 }, { 16931, 10, -4 }, { -7506, 10, -4 }, { 76086, 10, -4 }, { 71081, 10, -4 }, { 75871, 10, -4 }, { 34325, 10, -4 } }, y { { -4996, 10, -4 }, { -29152, 10, -4 }, { 27399, 10, -4 }, { 4672, 10, -4 }, { -3191, 10, -4 }, { 7196, 10, -4 }, { -608, 10, -4 }, { -11941, 10, -4 }, { 11728, 10, -4 }, { -726, 10, -3 }, { 15618, 10, -4 }, { -12715, 10, -4 }, { 1702, 10, -4 }, { -5532, 10, -4 }, { -583, 10, -3 }, { 10164, 10, -4 }, { 6339, 10, -4 }, { 16254, 10, -4 }, { -5223, 10, -4 }, { -19252, 10, -4 }, { 15895, 10, -4 }, { 14414, 10, -4 }, { -8901, 10, -4 }, { 6626, 10, -4 }, { -17767, 10, -4 }, { -1723, 10, -3 }, { 11591, 10, -4 }, { 1981, 10, -4 }, { -20258, 10, -4 }, { -1601, 10, -3 }, { 9921, 10, -4 }, { 20112, 10, -4 }, { -15598, 10, -4 }, { -4664, 10, -4 }, { 18624, 10, -4 }, { 24783, 10, -4 }, { -20368, 10, -4 }, { -228, 10, -3 }, { -3089, 10, -4 }, { -11964, 10, -4 }, { 26772, 10, -4 }, { -12037, 10, -4 }, { -24256, 10, -4 }, { 20034, 10, -4 }, { 21012, 10, -4 }, { 11935, 10, -4 }, { -6501, 10, -4 }, { -1891, 10, -3 }, { -964, 10, -3 }, { 16036, 10, -4 }, { -27174, 10, -4 }, { -26373, 10, -4 }, { 3903, 10, -4 }, { 20993, 10, -4 }, { 13026, 10, -4 }, { -33215, 10, -4 } }, z { { -11594, 10, -4 }, { 12767, 10, -4 }, { 7463, 10, -4 }, { 9675, 10, -4 }, { -2458, 10, -4 }, { 1163, 10, -4 }, { -817, 10, -4 }, { 3239, 10, -4 }, { -5002, 10, -4 }, { 13656, 10, -4 }, { 5684, 10, -4 }, { -2041, 10, -4 }, { -559, 10, -4 }, { -593, 10, -3 }, { -5144, 10, -4 }, { 184, 10, -4 }, { -3986, 10, -4 }, { -563, 10, -4 }, { -9457, 10, -4 }, { 11743, 10, -4 }, { 3286, 10, -4 }, { -4514, 10, -4 }, { 4679, 10, -4 }, { -6185, 10, -4 }, { -8386, 10, -4 }, { -1053, 10, -3 }, { 3628, 10, -4 }, { 7992, 10, -4 }, { 7298, 10, -4 }, { -5598, 10, -4 }, { -14625, 10, -4 }, { -6782, 10, -4 }, { 16816, 10, -4 }, { 22798, 10, -4 }, { 14671, 10, -4 }, { 285, 10, -3 }, { -9621, 10, -4 }, { -9687, 10, -4 }, { -16628, 10, -4 }, { -4088, 10, -4 }, { 1089, 10, -4 }, { 19885, 10, -4 }, { 12954, 10, -4 }, { 4242, 10, -4 }, { -10852, 10, -4 }, { -10426, 10, -4 }, { 14729, 10, -4 }, { 482, 10, -3 }, { -1838, 10, -4 }, { -5414, 10, -4 }, { -9303, 10, -4 }, { -13074, 10, -4 }, { 9398, 10, -4 }, { 9197, 10, -4 }, { -5993, 10, -4 }, { 2156, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0414A22400000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 596442, 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 { 56009, 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 18335701680085856233", "10299344 5 11169916078947775725", "10411042 1 17767129705544827966", "10670039 82 15841282470979408323", "11524674 6 15430042071945875161", "11578080 2 16772369933340770130", "11646440 116 16415482653657708867", "11719270 70 18202281369110864095", "11724838 91 18342738555041452799", "12236239 1 17775566450577217367", "12516196 113 16660365887616944221", "12596602 18 18342461460456890435", "12788726 201 17561089077145096920", "13533116 47 18114462253875795699", "13785724 45 17767128609943012766", "14251764 18 18413386549017600599", "14341114 176 18335708234421915861", "14347424 109 18336259051177349818", "14849402 71 18059575848988271961", "15142383 8 18259982656571974396", "15183329 4 17775284962852994933", "15475509 35 17096074785058125906", "1577012 14 17989481935846736967", "1813 80 16225770696449582119", "2026 5 14346891087308553984", "20281389 69 18202565085680577921", "21033648 29 17988068024022803272", "21033650 10 13398367762822009747", "21130935 74 18334579006448838427", "21150785 3 12967130527346653400", "21267235 1 18338235960974798318", "21421861 104 18261939779565548658", "21792934 111 18341884148786659848", "21859007 373 17532926105239503365", "22224240 67 18335138717342497979", "22956985 138 14058936666409266600", "23035841 295 12829208875923098033", "23559900 14 18040718087101320649", "25147074 1 18130209545471718959", "25223398 141 14835547206436827372", "312425 54 17748830700694127723", "335352 9 18201722860533025932", "3383291 50 17095817615823407771", "4073 2 18114749350938069675", "4340502 62 17530963588516110602", "5104073 3 18335980870092369673", "5283156 175 11963384142009820757" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 2029, 10, -2 }, { 224, 10, -2 }, { 106, 10, -2 }, { 2019, 10, -2 }, { 21, 10, -2 }, { 11, 10, -2 }, { -507, 10, -2 }, { 457, 10, -2 }, { -244, 10, -2 }, { 48, 10, -2 }, { 2, 10, -1 }, { 36, 10, -2 }, { 33, 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 { 112061, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2885, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 133, 157, 100, 143, 168, 59, 141, 195, 174, 183, 175, 123, 158, 177, 192, 51, 161, 102, 142, 176, 187, 193, 194, 140, 163, 186, 115, 146, 44, 197, 147, 189, 17, 138, 105, 191, 171, 190, 162, 97, 125, 43, 54, 153, 160, 69, 151, 92, 66, 144, 155, 178, 184, 182, 159, 42, 196, 40, 89, 86, 129, 135, 32, 188, 127, 35, 126, 70, 73, 96, 165, 137, 78, 122, 139, 24, 128, 172, 41, 156, 112, 50, 131, 95, 136, 79, 110, 181, 6, 106, 62, 84, 58, 49, 154, 145, 98, 103, 150, 8, 114, 117, 124, 47, 71, 81, 48, 169, 180, 99, 33, 152, 134, 2, 94, 118, 60, 77, 148, 68, 149, 83, 16, 39, 72, 28, 101, 164, 45, 20, 18, 167, 26, 1, 65, 46, 173, 19, 25, 74, 7, 13, 121, 22, 179, 21, 37, 30, 63, 12, 109, 14, 119, 90, 64, 9, 113, 3, 166, 132, 52, 75, 91, 116, 82, 4, 130, 11, 93, 120, 53, 88, 27, 31, 185, 107, 34, 80, 56, 108, 170, 10, 38, 111, 67, 76, 36, 55, 104, 15, 29, 23, 61, 57, 85, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "10 0.27", "11 0.27", "12 0.26", "13 0.27", "14 0.3", "15 -0.15", "16 -0.24", "18 -0.15", "19 0.08", "2 -0.68", "20 0.28", "21 0.71", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.3", "3 -0.57", "4 -0.81", "41 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "56 0.4", "6 -0.66", "7 0.28" } }, { 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 { 58, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 13 22 23 hydrophobe", "5 5 15 16 17 18 rings", "6 15 17 19 24 25 26 rings", "6 4 7 8 9 10 11 rings", "6 5 6 12 14 16 21 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }