PC-Compounds ::= { { id { id cid 70296049 }, 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, o, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 12, 15, 13, 47, 14, 48, 20, 49, 12, 21, 24, 16, 22, 25, 18, 19, 45, 23, 24, 21, 26, 22, 26, 25, 29, 13, 32, 14, 33, 15, 34, 20, 35, 17, 18, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 23, 23, 46, 27, 50, 28, 51, 30, 52, 30, 53, 31, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 17, bottom 18, below 36, 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 }, conformers { { x { { -40944, 10, -4 }, { -38969, 10, -4 }, { -65765, 10, -4 }, { -58597, 10, -4 }, { -19818, 10, -4 }, { 22246, 10, -4 }, { 50863, 10, -4 }, { 1877, 10, -4 }, { -19329, 10, -4 }, { 3394, 10, -4 }, { 3648, 10, -3 }, { -34562, 10, -4 }, { -42667, 10, -4 }, { -5666, 10, -3 }, { -54516, 10, -4 }, { 29558, 10, -4 }, { 38688, 10, -4 }, { 38921, 10, -4 }, { 52774, 10, -4 }, { -56434, 10, -4 }, { -13645, 10, -4 }, { 8447, 10, -4 }, { -201, 10, -4 }, { -10083, 10, -4 }, { 29967, 10, -4 }, { -9981, 10, -4 }, { 30279, 10, -4 }, { 37759, 10, -4 }, { 43647, 10, -4 }, { 446, 10, -2 }, { 5267, 10, -3 }, { -3519, 10, -3 }, { -41529, 10, -4 }, { -60336, 10, -4 }, { -61087, 10, -4 }, { 23111, 10, -4 }, { 37382, 10, -4 }, { 36671, 10, -4 }, { 41891, 10, -4 }, { 34475, 10, -4 }, { 59498, 10, -4 }, { 57086, 10, -4 }, { -47728, 10, -4 }, { -65278, 10, -4 }, { 48896, 10, -4 }, { -12301, 10, -4 }, { -36914, 10, -4 }, { -65669, 10, -4 }, { -59866, 10, -4 }, { -13679, 10, -4 }, { 24953, 10, -4 }, { 38198, 10, -4 }, { 48769, 10, -4 }, { 62933, 10, -4 }, { 52933, 10, -4 }, { 48407, 10, -4 } }, y { { 5608, 10, -4 }, { -95, 10, -3 }, { 4207, 10, -4 }, { -17023, 10, -4 }, { 10688, 10, -4 }, { -8231, 10, -4 }, { -28949, 10, -4 }, { 14203, 10, -4 }, { -12972, 10, -4 }, { -21824, 10, -4 }, { 9057, 10, -4 }, { 13613, 10, -4 }, { 11341, 10, -4 }, { 10337, 10, -4 }, { 2843, 10, -4 }, { -20471, 10, -4 }, { -1931, 10, -3 }, { -23444, 10, -4 }, { -20829, 10, -4 }, { -12249, 10, -4 }, { -1332, 10, -4 }, { -9752, 10, -4 }, { 1061, 10, -4 }, { 197, 10, -2 }, { 3571, 10, -4 }, { -22672, 10, -4 }, { 8708, 10, -4 }, { 20215, 10, -4 }, { 20234, 10, -4 }, { 2615, 10, -3 }, { 38472, 10, -4 }, { 24063, 10, -4 }, { 193, 10, -2 }, { 20423, 10, -4 }, { 7038, 10, -4 }, { -29169, 10, -4 }, { -10607, 10, -4 }, { -27938, 10, -4 }, { -1488, 10, -3 }, { -30743, 10, -4 }, { -25673, 10, -4 }, { -11122, 10, -4 }, { -17502, 10, -4 }, { -14969, 10, -4 }, { -38552, 10, -4 }, { 30064, 10, -4 }, { -7504, 10, -4 }, { 929, 10, -3 }, { -26646, 10, -4 }, { -32481, 10, -4 }, { 4039, 10, -4 }, { 24455, 10, -4 }, { 24383, 10, -4 }, { 35839, 10, -4 }, { 44584, 10, -4 }, { 44701, 10, -4 } }, z { { 10943, 10, -4 }, { -1815, 10, -3 }, { -15091, 10, -4 }, { 19526, 10, -4 }, { -526, 10, -4 }, { -1726, 10, -4 }, { 127, 10, -3 }, { -4256, 10, -4 }, { 4945, 10, -4 }, { 3972, 10, -4 }, { -10091, 10, -4 }, { 765, 10, -4 }, { -11975, 10, -4 }, { -6237, 10, -4 }, { 6901, 10, -4 }, { -4014, 10, -4 }, { -16221, 10, -4 }, { 7648, 10, -4 }, { -10715, 10, -4 }, { 6361, 10, -4 }, { 1459, 10, -4 }, { 471, 10, -4 }, { -901, 10, -4 }, { -3941, 10, -4 }, { 409, 10, -4 }, { 5962, 10, -4 }, { 13274, 10, -4 }, { 15507, 10, -4 }, { -7536, 10, -4 }, { 4957, 10, -4 }, { 7009, 10, -4 }, { 4058, 10, -4 }, { -19383, 10, -4 }, { -3953, 10, -4 }, { 14615, 10, -4 }, { -5857, 10, -4 }, { -2267, 10, -3 }, { -22738, 10, -4 }, { 13735, 10, -4 }, { 14503, 10, -4 }, { -17858, 10, -4 }, { -8037, 10, -4 }, { 2392, 10, -4 }, { 534, 10, -4 }, { -1588, 10, -4 }, { -6083, 10, -4 }, { -11311, 10, -4 }, { -23379, 10, -4 }, { 18928, 10, -4 }, { 8749, 10, -4 }, { 21496, 10, -4 }, { 25501, 10, -4 }, { -16162, 10, -4 }, { 9753, 10, -4 }, { -2077, 10, -4 }, { 14945, 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 "0430A1F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108496, 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 { 9164, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12236239 1 17988920055867803093", "12403259 226 18045499708176857254", "12403259 415 18187364290392684325", "12616971 3 17775281634474575007", "12730499 353 18342183310280667088", "13140716 1 18409168809650486506", "13533116 47 18272650138651974224", "13540713 4 18264220252074941314", "13782708 43 18335709295068458666", "13955234 65 18413668020274493480", "14170010 4 18271801299312645866", "15081414 286 18411142467060335633", "15196674 1 18335143081393040291", "15799311 1 16917073273921960551", "15840311 113 18339924814961737997", "17844677 252 18341334384019190973", "20028762 73 18130217160522958079", "20554085 129 17631152256613277152", "21033648 29 17749102262512091069", "21859007 373 17532632565061731380", "22149856 69 18263102006316213737", "22182313 1 18261962932874449923", "22393880 68 18041838403334225287", "23559900 14 18113907035026627862", "3411729 13 18410850002253494088", "350125 39 18409169875060234290", "484989 97 18263098694306350658", "495365 180 18059849584976486618", "5104073 3 18409173182095538193", "513532 50 16917344853858412448", "5912855 24 17844516902408016239", "59755656 215 18409730656456455236", "633830 44 18339916014003230525", "7495541 125 18335707075028958090", "9962374 69 18200864111164833958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57962, 10, -2 }, { 1519, 10, -2 }, { 348, 10, -2 }, { 137, 10, -2 }, { 1441, 10, -2 }, { 51, 10, -2 }, { 5, 10, -2 }, { 169, 10, -2 }, { 43, 10, -2 }, { -685, 10, -2 }, { -48, 10, -2 }, { 59, 10, -2 }, { -1, 10, -1 }, { 242, 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 { 1269721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3108, 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 { 1, 88, 20, 17, 54, 46, 33, 110, 4, 69, 68, 27, 81, 42, 106, 101, 37, 103, 102, 107, 50, 63, 91, 89, 74, 56, 90, 44, 104, 24, 73, 30, 2, 26, 58, 80, 60, 67, 19, 45, 53, 41, 31, 38, 92, 6, 51, 114, 112, 47, 43, 87, 9, 111, 84, 97, 75, 28, 15, 16, 70, 77, 78, 14, 86, 62, 72, 65, 40, 13, 35, 83, 79, 100, 3, 64, 52, 109, 10, 22, 59, 66, 49, 113, 48, 23, 18, 8, 95, 98, 12, 71, 11, 76, 32, 5, 96, 36, 34, 7, 21, 99, 25, 105, 57, 55, 108, 85, 82, 93, 94, 29, 39, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.56", "10 -0.62", "11 -0.62", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.37", "18 0.27", "19 0.27", "2 -0.68", "20 0.28", "21 0.11", "22 0.41", "23 0.23", "24 0.04", "25 0.41", "26 0.47", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.68", "30 -0.14", "31 0.14", "4 -0.68", "45 0.36", "46 0.15", "47 0.4", "48 0.4", "49 0.4", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.9", "8 -0.57", "9 -0.57" } }, { 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 { 7, 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 cation", "1 7 donor", "3 5 8 24 cation", "3 6 10 22 cation", "3 6 11 25 cation", "3 9 10 26 cation", "5 1 12 13 14 15 rings", "5 5 8 21 23 24 rings", "5 7 16 17 18 19 rings", "6 11 25 27 28 29 30 rings", "6 9 10 21 22 23 26 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }