PC-Compounds ::= { { id { id cid 67946387 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 18, 24, 7, 8, 9, 9, 10, 20, 24, 42, 19, 21, 10, 14, 11, 12, 17, 19, 15, 30, 16, 31, 15, 16, 18, 21, 32, 33, 34, 35, 36, 37, 20, 38, 39, 40, 41, 23, 24, 25, 26, 27, 28, 43, 29, 44, 45, 46, 47, 29, 48, 49 }, order { double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 19193, 10, -4 }, { 32605, 10, -4 }, { -40961, 10, -4 }, { -62812, 10, -4 }, { 36076, 10, -4 }, { -64191, 10, -4 }, { -4667, 10, -3 }, { -27334, 10, -4 }, { -51006, 10, -4 }, { -60298, 10, -4 }, { -20322, 10, -4 }, { -20732, 10, -4 }, { -102, 10, -4 }, { -41315, 10, -4 }, { -6706, 10, -4 }, { -7116, 10, -4 }, { -48489, 10, -4 }, { 14093, 10, -4 }, { -69041, 10, -4 }, { 22735, 10, -4 }, { -50816, 10, -4 }, { 54221, 10, -4 }, { 57711, 10, -4 }, { 39991, 10, -4 }, { 6417, 10, -3 }, { 7115, 10, -3 }, { 47257, 10, -4 }, { 7761, 10, -3 }, { 811, 10, -2 }, { -25304, 10, -4 }, { -25965, 10, -4 }, { -3074, 10, -3 }, { -1401, 10, -4 }, { -2268, 10, -4 }, { -44664, 10, -4 }, { -41469, 10, -4 }, { -57838, 10, -4 }, { -79772, 10, -4 }, { 18543, 10, -4 }, { 23221, 10, -4 }, { -4773, 10, -3 }, { 42829, 10, -4 }, { 61612, 10, -4 }, { 74042, 10, -4 }, { 51603, 10, -4 }, { 39923, 10, -4 }, { 42136, 10, -4 }, { 85357, 10, -4 }, { 91565, 10, -4 } }, y { { -16624, 10, -4 }, { 9012, 10, -4 }, { -4641, 10, -4 }, { -828, 10, -3 }, { -12794, 10, -4 }, { 28698, 10, -4 }, { 7779, 10, -4 }, { -7328, 10, -4 }, { -13903, 10, -4 }, { 5235, 10, -4 }, { -2311, 10, -4 }, { -15033, 10, -4 }, { -12702, 10, -4 }, { 20585, 10, -4 }, { -4999, 10, -4 }, { -1772, 10, -3 }, { -28453, 10, -4 }, { -15505, 10, -4 }, { 16034, 10, -4 }, { -17529, 10, -4 }, { 30613, 10, -4 }, { 3555, 10, -4 }, { 13417, 10, -4 }, { 298, 10, -4 }, { -3446, 10, -4 }, { 16279, 10, -4 }, { 21065, 10, -4 }, { -583, 10, -4 }, { 9279, 10, -4 }, { 3637, 10, -4 }, { -18917, 10, -4 }, { 22688, 10, -4 }, { -986, 10, -4 }, { -23852, 10, -4 }, { -32355, 10, -4 }, { -30932, 10, -4 }, { -33738, 10, -4 }, { 14943, 10, -4 }, { -12088, 10, -4 }, { -28214, 10, -4 }, { 41028, 10, -4 }, { -1932, 10, -3 }, { -11128, 10, -4 }, { 23942, 10, -4 }, { 26911, 10, -4 }, { 143, 10, -2 }, { 28047, 10, -4 }, { -6025, 10, -4 }, { 11511, 10, -4 } }, z { { 17156, 10, -4 }, { -11398, 10, -4 }, { 209, 10, -4 }, { -1662, 10, -4 }, { -4278, 10, -4 }, { -3366, 10, -4 }, { -85, 10, -3 }, { 1593, 10, -4 }, { -327, 10, -4 }, { -2005, 10, -4 }, { 12557, 10, -4 }, { -7979, 10, -4 }, { 4377, 10, -4 }, { -9, 10, -2 }, { 1395, 10, -3 }, { -6586, 10, -4 }, { 537, 10, -4 }, { 584, 10, -3 }, { -3275, 10, -4 }, { -6653, 10, -4 }, { -2208, 10, -4 }, { -4133, 10, -4 }, { 5093, 10, -4 }, { -6884, 10, -4 }, { -10956, 10, -4 }, { 7493, 10, -4 }, { 12543, 10, -4 }, { -8556, 10, -4 }, { 668, 10, -4 }, { 20174, 10, -4 }, { -1668, 10, -3 }, { -71, 10, -4 }, { 22547, 10, -4 }, { -14131, 10, -4 }, { -8938, 10, -4 }, { 8558, 10, -4 }, { 2696, 10, -4 }, { -4224, 10, -4 }, { -15167, 10, -4 }, { -8938, 10, -4 }, { -2381, 10, -4 }, { -4, 10, -2 }, { -18209, 10, -4 }, { 14636, 10, -4 }, { 20728, 10, -4 }, { 17057, 10, -4 }, { 5846, 10, -4 }, { -13878, 10, -4 }, { 2532, 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 "040CC79300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965473, 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 { 45787, 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 18259988146188687457", "10280341 67 18264476313524972197", "10411042 1 17977668942529033579", "10670039 82 18408880733388078413", "10674148 151 18113336419743597384", "10835480 77 18343302535438917255", "11505856 67 16628291896347793657", "11524674 6 13118002214728764361", "11991303 11 17060048289582418318", "12633257 1 16081375180153218094", "12895836 83 18343016688301771175", "13673619 4 11312053240366426730", "13685833 64 8718830886228709286", "13690498 29 17774430720355956623", "13726171 33 18268998579681052953", "13911987 19 17060337401633303623", "13914758 101 18410011040284450530", "14394314 77 18268997488564920897", "14556957 393 16271939215374975976", "14739800 52 18262225643102004697", "14767858 380 15339122329757294550", "150020 25 18131069337747128756", "15183329 4 17989209226776834616", "15289351 153 18338227181755229072", "15419008 145 18188195517389878360", "1577012 14 18334289846952416266", "15961568 22 18334858286164445829", "16989713 51 17630600331361318167", "16994733 274 18260827090144710688", "18335252 114 18060415803442283236", "19611394 137 18043260243842069371", "20157964 124 17704079517130170878", "20511986 3 17968086479157984023", "21033648 144 18187638060556665119", "21033648 29 18339913927303414880", "21150785 3 17561080328518260383", "21298829 104 18334579027390690788", "21424621 283 18259987054518310746", "21774942 28 18270683056969131712", "21987483 16 13409654336013136585", "22122407 14 17895489123437057700", "23559900 14 16558177332449851146", "23569914 2 17762286506293936469", "23576562 1 17702366516336797637", "25269216 80 17417511585459123901", "2838139 119 18412542150020900196", "34797466 226 17989212529691217615", "4073 2 18113345214671503770", "4093350 32 18260827056402690130", "4098825 35 18341049631882271830", "44249763 50 17773860047359726658", "44280117 145 17916864763689824575", "445580 204 18333452032040015953", "44802255 64 17988927798692006015", "5104073 3 17676207931783476091", "5265222 85 18342457033053002687", "5385378 56 17531241726366750562", "543368 44 18335137567024290773", "5758199 1 17748828514186859314", "5937810 71 17917436376386982545", "636775 72 18408885161278067808", "6691757 9 16081092614186327787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56514, 10, -2 }, { 2372, 10, -2 }, { 282, 10, -2 }, { 111, 10, -2 }, { 1965, 10, -2 }, { 99, 10, -2 }, { 24, 10, -2 }, { 1323, 10, -2 }, { -351, 10, -2 }, { -423, 10, -2 }, { 2, 10, -2 }, { 101, 10, -2 }, { -1, 10, -1 }, { 145, 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 { 1248226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3052, 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, 97, 126, 40, 19, 52, 75, 27, 122, 57, 9, 12, 50, 108, 84, 20, 72, 123, 5, 8, 90, 41, 113, 21, 79, 110, 64, 4, 128, 93, 24, 30, 109, 118, 15, 6, 119, 100, 43, 3, 62, 112, 125, 94, 36, 74, 78, 73, 115, 55, 28, 111, 34, 106, 121, 80, 70, 56, 86, 87, 47, 71, 7, 59, 92, 82, 60, 96, 116, 98, 77, 13, 11, 45, 89, 32, 104, 2, 14, 102, 61, 107, 63, 51, 23, 22, 101, 25, 39, 16, 88, 53, 37, 48, 58, 67, 95, 127, 129, 85, 69, 91, 83, 114, 31, 26, 29, 103, 17, 42, 81, 66, 105, 46, 35, 44, 68, 117, 124, 54, 18, 120, 10, 76, 33, 65, 38, 49, 99 } } } } }, 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 -0.57", "10 0.23", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 0.42", "19 0.16", "2 -0.57", "20 0.36", "21 0.16", "22 0.09", "23 -0.14", "24 0.54", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.62", "7 -0.15", "8 -0.02", "9 0.01" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 acceptor", "3 3 4 9 cation", "5 3 4 7 9 10 rings", "6 22 23 25 26 28 29 rings", "6 6 7 10 14 19 21 rings", "6 8 11 12 13 15 16 rings" } } }, count { heavy-atom 29, 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 } } }