PC-Compounds ::= { { id { id cid 60336243 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 13, 17, 14, 6, 6, 7, 11, 14, 26, 8, 13, 27, 9, 28, 29, 10, 30, 31, 12, 32, 33, 12, 34, 35, 36, 37, 15, 16, 18, 38, 19, 39, 40, 18, 20, 41, 21, 22, 23, 42, 43, 24, 44, 25, 45, 46, 47, 48, 26, 49, 26, 50 }, order { single, single, double, 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, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 13, below 27, 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 }, conformers { { x { { 24869, 10, -4 }, { -4895, 10, -4 }, { -65227, 10, -4 }, { -66853, 10, -4 }, { 16657, 10, -4 }, { -59981, 10, -4 }, { 25701, 10, -4 }, { 38755, 10, -4 }, { 36522, 10, -4 }, { 35748, 10, -4 }, { 22397, 10, -4 }, { 23588, 10, -4 }, { 29015, 10, -4 }, { 2719, 10, -4 }, { 35545, 10, -4 }, { -3124, 10, -4 }, { 28796, 10, -4 }, { 35404, 10, -4 }, { -18032, 10, -4 }, { 25349, 10, -4 }, { -2409, 10, -3 }, { -25875, 10, -4 }, { 10608, 10, -4 }, { -37989, 10, -4 }, { -39774, 10, -4 }, { -45832, 10, -4 }, { 20263, 10, -4 }, { 45751, 10, -4 }, { 43816, 10, -4 }, { 27604, 10, -4 }, { 45045, 10, -4 }, { 44889, 10, -4 }, { 35609, 10, -4 }, { 31974, 10, -4 }, { 15767, 10, -4 }, { 24463, 10, -4 }, { 14474, 10, -4 }, { 39871, 10, -4 }, { 949, 10, -4 }, { -465, 10, -4 }, { 396, 10, -2 }, { 27576, 10, -4 }, { 3162, 10, -3 }, { -18084, 10, -4 }, { -21273, 10, -4 }, { 811, 10, -3 }, { 8572, 10, -4 }, { 3997, 10, -4 }, { -4236, 10, -3 }, { -45564, 10, -4 } }, y { { 1879, 10, -3 }, { -18078, 10, -4 }, { 7826, 10, -4 }, { -6773, 10, -4 }, { -13146, 10, -4 }, { 403, 10, -4 }, { -5599, 10, -4 }, { -12872, 10, -4 }, { -26875, 10, -4 }, { -37747, 10, -4 }, { -23567, 10, -4 }, { -36887, 10, -4 }, { 8319, 10, -4 }, { -114, 10, -2 }, { 12801, 10, -4 }, { -74, 10, -3 }, { 30082, 10, -4 }, { 26934, 10, -4 }, { -442, 10, -4 }, { 42816, 10, -4 }, { 7729, 10, -4 }, { -8335, 10, -4 }, { 46696, 10, -4 }, { 8007, 10, -4 }, { -8056, 10, -4 }, { 114, 10, -4 }, { -4155, 10, -4 }, { -1332, 10, -3 }, { -6845, 10, -4 }, { -27104, 10, -4 }, { -29266, 10, -4 }, { -37534, 10, -4 }, { -47524, 10, -4 }, { -20152, 10, -4 }, { -24996, 10, -4 }, { -44902, 10, -4 }, { -38909, 10, -4 }, { 6671, 10, -4 }, { 9033, 10, -4 }, { -2697, 10, -4 }, { 33929, 10, -4 }, { 42209, 10, -4 }, { 50849, 10, -4 }, { 13912, 10, -4 }, { -14758, 10, -4 }, { 47733, 10, -4 }, { 56232, 10, -4 }, { 39094, 10, -4 }, { 14489, 10, -4 }, { -1434, 10, -3 } }, z { { 6937, 10, -4 }, { -11804, 10, -4 }, { -9083, 10, -4 }, { 723, 10, -3 }, { -4403, 10, -4 }, { -433, 10, -4 }, { 4629, 10, -4 }, { 8471, 10, -4 }, { 14215, 10, -4 }, { 3522, 10, -4 }, { -13009, 10, -4 }, { -5662, 10, -4 }, { -668, 10, -4 }, { -4741, 10, -4 }, { -11915, 10, -4 }, { 4207, 10, -4 }, { 473, 10, -4 }, { -11173, 10, -4 }, { 2984, 10, -4 }, { 6954, 10, -4 }, { -6562, 10, -4 }, { 11396, 10, -4 }, { 5149, 10, -4 }, { -7695, 10, -4 }, { 10264, 10, -4 }, { 719, 10, -4 }, { 14031, 10, -4 }, { 29, 10, -4 }, { 16143, 10, -4 }, { 20587, 10, -4 }, { 207, 10, -2 }, { -2545, 10, -4 }, { 8497, 10, -4 }, { -17073, 10, -4 }, { -21623, 10, -4 }, { -131, 10, -2 }, { 96, 10, -4 }, { -19692, 10, -4 }, { 1459, 10, -4 }, { 14644, 10, -4 }, { -1826, 10, -3 }, { 17672, 10, -4 }, { 291, 10, -3 }, { -13183, 10, -4 }, { 18859, 10, -4 }, { -5464, 10, -4 }, { 10117, 10, -4 }, { 9445, 10, -4 }, { -15247, 10, -4 }, { 16983, 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 "0398A87300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508738, 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 { 45754, 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 { "10165383 225 18115878567208862284", "10411042 1 18123471579519331286", "10937287 8 17907295803697206640", "11014199 57 18052262786824564584", "12166972 35 18131067082894631946", "12293681 4 17689706468117147708", "12403259 226 18116146667139850511", "12616971 3 18272360959036691399", "12730499 353 18337120067444605795", "13140716 1 18196086879434389200", "13533116 47 18407761430735086291", "13583140 156 18334864960485464979", "13878862 14 18190157088708620093", "13955234 65 18410856581114762994", "13965767 371 17899675033076555900", "14528608 73 18270964673658333021", "14790565 3 17763465419191869439", "14955137 171 18410573981874978994", "17844677 252 18336551508844189985", "18681886 176 18343581859091121906", "20369508 70 18115305570804806186", "20465049 17 18268446770608409934", "21049683 271 18261121734113506814", "21344244 78 18266724823577240978", "23559900 14 17676496033662608583", "23845131 108 18119527888839608306", "24893989 43 14884078323433640024", "3380486 145 17763978612487464262", "4015057 19 18409720756382342227", "5104073 3 18334023774624799729", "67856867 119 18411974784704169187", "7808743 9 17397274205771082252", "81228 2 17471856901412901450", "8988823 20 18408040702277990735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1169, 10, -2 }, { 52, 10, -1 }, { 12, 10, -1 }, { 2462, 10, -2 }, { 363, 10, -2 }, { 5, 10, -2 }, { -111, 10, -2 }, { -31, 10, -2 }, { -959, 10, -2 }, { -61, 10, -2 }, { -37, 10, -2 }, { -24, 10, -2 }, { 7, 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 { 1058405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 281, 10, 0 } } } } }, 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 { 1, 16, 26, 50, 180, 45, 220, 198, 144, 69, 191, 143, 86, 145, 28, 66, 113, 49, 131, 147, 67, 38, 25, 115, 186, 61, 92, 152, 37, 48, 158, 209, 59, 81, 217, 8, 172, 130, 6, 79, 188, 185, 178, 111, 168, 31, 202, 97, 41, 164, 98, 46, 137, 125, 110, 24, 21, 207, 12, 18, 218, 87, 134, 141, 63, 129, 23, 109, 39, 68, 116, 169, 197, 102, 9, 80, 170, 57, 162, 192, 95, 15, 149, 157, 210, 108, 156, 75, 213, 203, 195, 189, 5, 99, 104, 151, 53, 194, 140, 84, 212, 107, 121, 118, 32, 105, 103, 167, 133, 183, 35, 187, 30, 11, 27, 114, 101, 123, 29, 106, 52, 89, 4, 77, 10, 146, 64, 136, 70, 175, 208, 3, 176, 177, 14, 205, 171, 163, 124, 135, 139, 126, 112, 71, 196, 42, 155, 206, 193, 159, 215, 160, 78, 60, 165, 20, 33, 93, 90, 7, 199, 56, 82, 120, 148, 36, 201, 204, 211, 182, 22, 40, 128, 132, 65, 216, 179, 47, 19, 174, 150, 122, 74, 17, 58, 173, 72, 219, 153, 127, 55, 119, 73, 214, 142, 100, 161, 51, 166, 13, 138, 44, 200, 83, 96, 88, 76, 62, 34, 54, 181, 85, 190, 94, 221, 184, 2, 154, 91, 43, 117 } } } } }, 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 -0.28", "11 0.3", "13 -0.04", "14 0.57", "15 -0.15", "16 0.2", "17 -0.04", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.13", "3 -0.52", "38 0.15", "4 -0.52", "41 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 0.91", "7 0.48" } }, { 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 { 74, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 13 15 17 18 rings", "6 19 21 22 24 25 26 rings", "7 5 7 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 } } }