PC-Compounds ::= { { id { id cid 56588820 }, 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 }, element { f, f, f, f, 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, c, h, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 31, 31, 31 }, aid2 { 26, 30, 30, 30, 18, 31, 18, 12, 13, 17, 10, 13, 13, 16, 33, 11, 14, 32, 12, 18, 15, 19, 20, 34, 35, 36, 21, 37, 38, 39, 40, 41, 22, 42, 23, 43, 24, 25, 26, 44, 26, 45, 27, 46, 28, 47, 29, 30, 29, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 14, below 32, 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 }, conformers { { x { { 703, 10, -4 }, { 54615, 10, -4 }, { 49828, 10, -4 }, { 34986, 10, -4 }, { -45549, 10, -4 }, { -48313, 10, -4 }, { -18002, 10, -4 }, { -6961, 10, -4 }, { 2978, 10, -4 }, { -18017, 10, -4 }, { -30356, 10, -4 }, { -30096, 10, -4 }, { -7454, 10, -4 }, { -12974, 10, -4 }, { -42292, 10, -4 }, { 14132, 10, -4 }, { -16538, 10, -4 }, { -42482, 10, -4 }, { -17672, 10, -4 }, { -3656, 10, -4 }, { 25082, 10, -4 }, { -13051, 10, -4 }, { 966, 10, -4 }, { 2965, 10, -3 }, { 30672, 10, -4 }, { -3732, 10, -4 }, { 39807, 10, -4 }, { 40829, 10, -4 }, { 45399, 10, -4 }, { 44688, 10, -4 }, { -57191, 10, -4 }, { -20737, 10, -4 }, { 2666, 10, -4 }, { -43162, 10, -4 }, { -51633, 10, -4 }, { -41744, 10, -4 }, { 11322, 10, -4 }, { 18124, 10, -4 }, { -6505, 10, -4 }, { -23367, 10, -4 }, { -18366, 10, -4 }, { -24906, 10, -4 }, { 89, 10, -4 }, { -16701, 10, -4 }, { 8207, 10, -4 }, { 25309, 10, -4 }, { 27253, 10, -4 }, { 45188, 10, -4 }, { 53319, 10, -4 }, { -58622, 10, -4 }, { -55787, 10, -4 }, { -66014, 10, -4 } }, y { { 47335, 10, -4 }, { 16741, 10, -4 }, { 1201, 10, -3 }, { 21521, 10, -4 }, { 4038, 10, -4 }, { 7054, 10, -4 }, { -24885, 10, -4 }, { -9909, 10, -4 }, { -29927, 10, -4 }, { -247, 10, -4 }, { -5758, 10, -4 }, { -17572, 10, -4 }, { -2103, 10, -3 }, { 12565, 10, -4 }, { -23724, 10, -4 }, { -27287, 10, -4 }, { -36471, 10, -4 }, { 256, 10, -3 }, { 24931, 10, -4 }, { 11946, 10, -4 }, { -20407, 10, -4 }, { 36678, 10, -4 }, { 23692, 10, -4 }, { -7875, 10, -4 }, { -26559, 10, -4 }, { 36058, 10, -4 }, { -1496, 10, -4 }, { -2018, 10, -3 }, { -7648, 10, -4 }, { 11906, 10, -4 }, { 11938, 10, -4 }, { 2149, 10, -4 }, { -39062, 10, -4 }, { -34322, 10, -4 }, { -19056, 10, -4 }, { -22772, 10, -4 }, { -21695, 10, -4 }, { -36814, 10, -4 }, { -36806, 10, -4 }, { -36098, 10, -4 }, { -4575, 10, -3 }, { 25583, 10, -4 }, { 2459, 10, -4 }, { 46308, 10, -4 }, { 23213, 10, -4 }, { -3029, 10, -4 }, { -36343, 10, -4 }, { -24976, 10, -4 }, { -2851, 10, -4 }, { 12366, 10, -4 }, { 22117, 10, -4 }, { 7319, 10, -4 } }, z { { 16049, 10, -4 }, { 1919, 10, -4 }, { -18756, 10, -4 }, { -6121, 10, -4 }, { -15272, 10, -4 }, { 7514, 10, -4 }, { 5883, 10, -4 }, { -9398, 10, -4 }, { -3963, 10, -4 }, { -8006, 10, -4 }, { -1154, 10, -4 }, { 5397, 10, -4 }, { -2629, 10, -4 }, { -1528, 10, -4 }, { 11872, 10, -4 }, { -12452, 10, -4 }, { 14825, 10, -4 }, { -2165, 10, -4 }, { -5953, 10, -4 }, { 8833, 10, -4 }, { -4782, 10, -4 }, { -19, 10, -4 }, { 14768, 10, -4 }, { -8864, 10, -4 }, { 642, 10, -3 }, { 10342, 10, -4 }, { -1744, 10, -4 }, { 13539, 10, -4 }, { 9456, 10, -4 }, { -6102, 10, -4 }, { -17911, 10, -4 }, { -18375, 10, -4 }, { 433, 10, -4 }, { 9239, 10, -4 }, { 8613, 10, -4 }, { 22763, 10, -4 }, { -2146, 10, -3 }, { -16162, 10, -4 }, { 19221, 10, -4 }, { 23366, 10, -4 }, { 9311, 10, -4 }, { -14035, 10, -4 }, { 12567, 10, -4 }, { -3464, 10, -4 }, { 22848, 10, -4 }, { -17578, 10, -4 }, { 9693, 10, -4 }, { 22255, 10, -4 }, { 15139, 10, -4 }, { -2874, 10, -3 }, { -14149, 10, -4 }, { -13378, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A1400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830079, 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 { 30447, 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 { "10290309 65 18335149703827409722", "10498660 4 18341338872333810006", "10670039 82 18341908351043365740", "10675989 125 18192143794408533653", "10759866 29 18259990396772993550", "10906281 52 18270972232985338253", "11112241 14 16627981018008779424", "12107698 1 17984698914047729942", "12156800 1 14970748602670373464", "12553582 1 18271809063875253096", "12788726 201 18341896238486926536", "13140716 1 18335996276715527779", "13402501 40 18341333391570190946", "14178342 30 17836640826008614370", "14363568 33 18051140486010548377", "14725015 67 18194945375446825104", "14787075 74 18339634547769506863", "14790565 3 18122631557231338745", "20715895 44 18043521712523141077", "20764821 26 18054763308399992080", "21814621 53 16371287693574662113", "22749437 52 17982162319500139088", "23558518 356 17765154973352975291", "23559900 14 18265902358583823646", "27425 322 16443346502850769869", "3298306 158 18338509862979608789", "3493558 16 18040437681059992141", "392239 28 18336271124415133379", "5104073 3 18113903757861651659", "5265222 85 16608861781854500516", "532947 4 18056464278457908081", "6004065 56 18200010950787445813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58219, 10, -2 }, { 1041, 10, -2 }, { 509, 10, -2 }, { 149, 10, -2 }, { 277, 10, -2 }, { 243, 10, -2 }, { -3, 10, -2 }, { 49, 10, -2 }, { -235, 10, -2 }, { -44, 10, -2 }, { 213, 10, -2 }, { -25, 10, -2 }, { 19, 10, -2 }, { 37, 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 { 1251972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 322, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 22, 125, 10, 60, 148, 155, 69, 49, 39, 166, 40, 61, 141, 123, 46, 143, 88, 101, 146, 100, 128, 131, 67, 117, 76, 1, 50, 154, 150, 133, 107, 145, 41, 79, 142, 90, 70, 157, 97, 121, 105, 109, 114, 7, 38, 58, 116, 138, 20, 126, 54, 151, 127, 35, 111, 164, 103, 42, 110, 136, 112, 32, 91, 52, 144, 24, 122, 77, 86, 167, 65, 26, 130, 27, 47, 104, 19, 89, 96, 16, 118, 63, 152, 119, 45, 162, 80, 85, 64, 81, 139, 168, 94, 25, 113, 93, 134, 158, 83, 161, 29, 73, 8, 30, 74, 147, 137, 34, 159, 129, 132, 2, 135, 21, 37, 84, 17, 140, 95, 102, 160, 115, 99, 23, 98, 72, 92, 9, 4, 55, 153, 36, 82, 33, 75, 156, 165, 78, 14, 124, 66, 149, 51, 11, 5, 12, 13, 44, 18, 43, 106, 120, 59, 87, 163, 56, 15, 71, 48, 6, 31, 68, 62, 108, 28, 57, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.53", "11 -0.12", "12 -0.04", "13 0.55", "14 -0.14", "15 0.14", "16 0.51", "17 0.37", "18 0.71", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 0.28", "33 0.4", "4 -0.34", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "6 -0.57", "7 -0.52", "8 -0.7", "9 -0.82" } }, { 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 { "6", "1 6 acceptor", "1 9 donor", "4 7 8 9 13 cation", "6 14 19 20 22 23 26 rings", "6 21 24 25 27 28 29 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 2 } } }