PC-Compounds ::= { { id { id cid 21300980 }, 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 }, element { s, s, f, f, f, f, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 14, 12, 16, 20, 29, 29, 29, 19, 30, 31, 32, 31, 13, 14, 12, 13, 34, 35, 23, 15, 20, 21, 18, 24, 18, 19, 28, 36, 27, 25, 26, 37, 25, 26, 29, 38, 39, 40, 27, 41, 42, 43, 44, 45, 46, 47, 31, 48, 49, 33, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -7811, 10, -4 }, { 11864, 10, -4 }, { -46412, 10, -4 }, { -36773, 10, -4 }, { -4406, 10, -3 }, { -56812, 10, -4 }, { 43744, 10, -4 }, { 49971, 10, -4 }, { 46619, 10, -4 }, { -30626, 10, -4 }, { -9896, 10, -4 }, { 111, 10, -3 }, { -226, 10, -2 }, { -23869, 10, -4 }, { -2896, 10, -3 }, { 21436, 10, -4 }, { 28485, 10, -4 }, { 2101, 10, -3 }, { 36384, 10, -4 }, { -40196, 10, -4 }, { -22606, 10, -4 }, { -38727, 10, -4 }, { -28229, 10, -4 }, { 29335, 10, -4 }, { -4508, 10, -3 }, { -27491, 10, -4 }, { 3681, 10, -3 }, { 27913, 10, -4 }, { -43958, 10, -4 }, { 46057, 10, -4 }, { 47512, 10, -4 }, { 51607, 10, -4 }, { 54246, 10, -4 }, { -3032, 10, -4 }, { 7007, 10, -4 }, { 14843, 10, -4 }, { -13895, 10, -4 }, { -2857, 10, -3 }, { -3843, 10, -3 }, { -22181, 10, -4 }, { 2996, 10, -3 }, { -5384, 10, -3 }, { -22422, 10, -4 }, { 43057, 10, -4 }, { 3787, 10, -3 }, { 24168, 10, -4 }, { 21256, 10, -4 }, { 37571, 10, -4 }, { 55355, 10, -4 }, { 60063, 10, -4 }, { 42486, 10, -4 }, { 63241, 10, -4 }, { 45954, 10, -4 }, { 55549, 10, -4 } }, y { { 17656, 10, -4 }, { 48076, 10, -4 }, { 614, 10, -3 }, { -44381, 10, -4 }, { -44822, 10, -4 }, { -37251, 10, -4 }, { -1667, 10, -4 }, { -31001, 10, -4 }, { -28226, 10, -4 }, { 26849, 10, -4 }, { 34673, 10, -4 }, { 43635, 10, -4 }, { 37664, 10, -4 }, { 15789, 10, -4 }, { 2443, 10, -4 }, { 33098, 10, -4 }, { 14325, 10, -4 }, { 26009, 10, -4 }, { 9729, 10, -4 }, { -1937, 10, -4 }, { -6084, 10, -4 }, { -23374, 10, -4 }, { 51209, 10, -4 }, { 28501, 10, -4 }, { -14846, 10, -4 }, { -18993, 10, -4 }, { 16816, 10, -4 }, { 6856, 10, -4 }, { -37171, 10, -4 }, { -9235, 10, -4 }, { -2376, 10, -3 }, { -45086, 10, -4 }, { -51631, 10, -4 }, { 53012, 10, -4 }, { 39413, 10, -4 }, { 29574, 10, -4 }, { -2866, 10, -4 }, { 56512, 10, -4 }, { 50768, 10, -4 }, { 57054, 10, -4 }, { 33948, 10, -4 }, { -18166, 10, -4 }, { -25481, 10, -4 }, { 13773, 10, -4 }, { 6322, 10, -4 }, { -3302, 10, -4 }, { 11682, 10, -4 }, { -8627, 10, -4 }, { -584, 10, -3 }, { -46888, 10, -4 }, { -49247, 10, -4 }, { -47442, 10, -4 }, { -49763, 10, -4 }, { -62431, 10, -4 } }, z { { 8911, 10, -4 }, { -1508, 10, -4 }, { 16827, 10, -4 }, { -14213, 10, -4 }, { 621, 10, -3 }, { -9693, 10, -4 }, { -7596, 10, -4 }, { 1188, 10, -3 }, { -1079, 10, -3 }, { 959, 10, -4 }, { 8477, 10, -4 }, { 12556, 10, -4 }, { 4019, 10, -4 }, { 3155, 10, -4 }, { 1101, 10, -4 }, { -3396, 10, -4 }, { -16871, 10, -4 }, { -15402, 10, -4 }, { -6333, 10, -4 }, { 811, 10, -3 }, { -7925, 10, -4 }, { -2934, 10, -4 }, { 2273, 10, -4 }, { 714, 10, -3 }, { 6092, 10, -4 }, { -9943, 10, -4 }, { 5673, 10, -4 }, { -29788, 10, -4 }, { -5104, 10, -4 }, { 4268, 10, -4 }, { 567, 10, -4 }, { 9944, 10, -4 }, { 23336, 10, -4 }, { 16432, 10, -4 }, { 2076, 10, -3 }, { -23625, 10, -4 }, { -13586, 10, -4 }, { 11842, 10, -4 }, { -1679, 10, -4 }, { -4731, 10, -4 }, { 16527, 10, -4 }, { 11598, 10, -4 }, { -17033, 10, -4 }, { 14018, 10, -4 }, { -34313, 10, -4 }, { -28138, 10, -4 }, { -37024, 10, -4 }, { 11194, 10, -4 }, { 8948, 10, -4 }, { 3212, 10, -4 }, { 5523, 10, -4 }, { 27967, 10, -4 }, { 30239, 10, -4 }, { 22223, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014506F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669612, 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 { 30455, 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 { "10254770 206 18121206593860349779", "10622 236 18261110717100606794", "10928967 22 18195552438993752881", "11408170 253 13586677356920595375", "11621639 208 16178489871627441310", "11763389 116 17038096226553951860", "11963148 33 18336263458530940768", "12107183 9 18200333094973474257", "12174731 88 17901662666510343106", "1361 2 17548697838655537089", "14114206 34 14346073062592583980", "14705955 166 16695522544567360600", "15320294 125 17539694599703664326", "16728300 4 17826810139541747233", "17492 89 18411982481443663244", "19301676 85 18410567363230259383", "19319366 153 17761213610951956124", "20775530 9 18412268320175835644", "229767 44 17689433781028211034", "23516275 137 15397165814444144053", "25222932 49 18127977614477217364", "3383291 50 17980477858838424417", "3882209 13 18125407926490161094", "3886686 26 18123750846734801518", "4017518 198 17111841571209547724", "4394409 98 17830728751722877869", "4756261 7 18051384531349828592", "484985 159 17612019383720347756", "50080093 196 17407386400994163110", "5085150 59 17327169954142586088", "56633871 153 18341624719687428985", "6201320 77 17243617249872575745", "6201460 15 18261675857562033986", "66674814 147 17675925379107129482", "6823239 73 17056158273278518877", "9831232 110 17760926647556316479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63514, 10, -2 }, { 1306, 10, -2 }, { 926, 10, -2 }, { 173, 10, -2 }, { 767, 10, -2 }, { 38, 10, -1 }, { 62, 10, -2 }, { 2031, 10, -2 }, { -255, 10, -2 }, { -166, 10, -2 }, { -206, 10, -2 }, { 173, 10, -2 }, { 57, 10, -2 }, { -515, 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 { 1330767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 82, 33, 97, 90, 100, 134, 117, 46, 133, 203, 108, 32, 53, 60, 106, 19, 212, 68, 88, 206, 66, 45, 3, 7, 43, 78, 121, 64, 95, 110, 49, 38, 105, 99, 31, 207, 55, 191, 94, 81, 114, 213, 63, 102, 91, 141, 129, 72, 84, 131, 119, 52, 71, 122, 73, 186, 125, 198, 8, 29, 50, 25, 18, 189, 5, 107, 138, 26, 21, 77, 86, 4, 120, 109, 17, 211, 118, 104, 59, 11, 51, 57, 172, 126, 136, 58, 85, 202, 14, 92, 135, 98, 127, 70, 42, 146, 187, 44, 20, 12, 185, 80, 101, 65, 76, 47, 215, 96, 6, 111, 87, 10, 139, 35, 62, 112, 41, 2, 9, 214, 61, 209, 123, 75, 69, 208, 34, 79, 124, 130, 199, 166, 16, 54, 176, 67, 145, 103, 210, 89, 197, 22, 113, 195, 216, 193, 201, 37, 28, 155, 74, 161, 15, 24, 140, 83, 13, 174, 156, 169, 163, 137, 182, 23, 173, 217, 115, 162, 93, 171, 183, 153, 196, 184, 27, 170, 192, 30, 147, 167, 200, 160, 149, 150, 204, 132, 158, 190, 168, 152, 179, 194, 143, 188, 48, 178, 175, 116, 157, 40, 180, 205, 128, 39, 151, 177, 181, 159, 148, 165, 164, 36, 144, 142, 154 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.57", "11 -0.14", "12 0.41", "13 0.05", "14 0.33", "15 0.05", "16 0.1", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.33", "20 0.19", "21 -0.15", "22 -0.14", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 1.16", "3 -0.19", "30 0.34", "31 0.66", "32 0.28", "36 0.15", "37 0.15", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.43", "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 { 1, 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 10 acceptor", "1 7 acceptor", "1 9 acceptor", "5 1 10 11 13 14 rings", "6 15 20 21 22 25 26 rings", "6 16 17 18 19 24 27 rings" } } }, count { heavy-atom 33, 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 1 } } }