PC-Compounds ::= { { id { id cid 54657221 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { cl, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 29, 11, 14, 15, 21, 17, 20, 28, 10, 17, 18, 20, 26, 52, 24, 28, 56, 11, 12, 36, 15, 37, 13, 38, 39, 14, 40, 41, 16, 42, 43, 44, 20, 45, 46, 19, 47, 48, 49, 21, 22, 23, 24, 50, 25, 51, 25, 53, 27, 54, 55, 29, 30, 31, 32, 33, 57, 35, 58, 59, 34, 60, 34, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 13, below 42, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -37455, 10, -4 }, { -22403, 10, -4 }, { 8357, 10, -4 }, { 8523, 10, -4 }, { -50077, 10, -4 }, { 72203, 10, -4 }, { -592, 10, -4 }, { -49819, 10, -4 }, { 56817, 10, -4 }, { -867, 10, -4 }, { -8218, 10, -4 }, { -6289, 10, -4 }, { -21486, 10, -4 }, { -26955, 10, -4 }, { -4846, 10, -4 }, { -4218, 10, -3 }, { 8736, 10, -4 }, { -11513, 10, -4 }, { 20079, 10, -4 }, { -47762, 10, -4 }, { 19273, 10, -4 }, { 32681, 10, -4 }, { 31266, 10, -4 }, { 44423, 10, -4 }, { 43716, 10, -4 }, { -55055, 10, -4 }, { -44177, 10, -4 }, { 69595, 10, -4 }, { -35781, 10, -4 }, { -42579, 10, -4 }, { 80481, 10, -4 }, { -25785, 10, -4 }, { -32584, 10, -4 }, { -24187, 10, -4 }, { 94461, 10, -4 }, { 9578, 10, -4 }, { -5451, 10, -4 }, { -2729, 10, -4 }, { -2065, 10, -4 }, { -2593, 10, -3 }, { -24287, 10, -4 }, { -23573, 10, -4 }, { -7131, 10, -4 }, { -11449, 10, -4 }, { -45788, 10, -4 }, { -4634, 10, -3 }, { -11742, 10, -4 }, { -10262, 10, -4 }, { -20934, 10, -4 }, { 33308, 10, -4 }, { 30936, 10, -4 }, { -47276, 10, -4 }, { 523, 10, -2 }, { -60733, 10, -4 }, { -623, 10, -2 }, { 56447, 10, -4 }, { -4901, 10, -3 }, { 79151, 10, -4 }, { 7918, 10, -3 }, { -19145, 10, -4 }, { -31321, 10, -4 }, { -16388, 10, -4 }, { 96095, 10, -4 }, { 10197, 10, -3 }, { 96086, 10, -4 } }, y { { 19123, 10, -4 }, { -1538, 10, -3 }, { -429, 10, -4 }, { 14997, 10, -4 }, { -14649, 10, -4 }, { -267, 10, -4 }, { -6108, 10, -4 }, { -5693, 10, -4 }, { 2431, 10, -4 }, { -18066, 10, -4 }, { -14873, 10, -4 }, { -30938, 10, -4 }, { -3236, 10, -3 }, { -28455, 10, -4 }, { -109, 10, -3 }, { -28228, 10, -4 }, { 428, 10, -3 }, { -3902, 10, -4 }, { 235, 10, -3 }, { -1566, 10, -3 }, { 478, 10, -4 }, { 304, 10, -3 }, { -701, 10, -4 }, { 1781, 10, -4 }, { -89, 10, -4 }, { 7357, 10, -4 }, { 16957, 10, -4 }, { 1412, 10, -4 }, { 22728, 10, -4 }, { 20066, 10, -4 }, { 2664, 10, -4 }, { 31607, 10, -4 }, { 28946, 10, -4 }, { 34716, 10, -4 }, { 1955, 10, -4 }, { -20298, 10, -4 }, { -22471, 10, -4 }, { -31982, 10, -4 }, { -39438, 10, -4 }, { -26112, 10, -4 }, { -42688, 10, -4 }, { -35679, 10, -4 }, { 7299, 10, -4 }, { 555, 10, -4 }, { -2875, 10, -3 }, { -36982, 10, -4 }, { -12044, 10, -4 }, { 545, 10, -3 }, { -3351, 10, -4 }, { 4531, 10, -4 }, { -2161, 10, -4 }, { -7366, 10, -4 }, { -1137, 10, -4 }, { 11071, 10, -4 }, { 6228, 10, -4 }, { 3822, 10, -4 }, { 15641, 10, -4 }, { -5395, 10, -4 }, { 12218, 10, -4 }, { 36171, 10, -4 }, { 31347, 10, -4 }, { 41609, 10, -4 }, { -7583, 10, -4 }, { 2919, 10, -4 }, { 9988, 10, -4 } }, z { { 26442, 10, -4 }, { 7838, 10, -4 }, { 20627, 10, -4 }, { -16674, 10, -4 }, { -14132, 10, -4 }, { 11045, 10, -4 }, { -12276, 10, -4 }, { 7312, 10, -4 }, { -6561, 10, -4 }, { -3487, 10, -4 }, { 9699, 10, -4 }, { -9962, 10, -4 }, { -9395, 10, -4 }, { 4306, 10, -4 }, { 15511, 10, -4 }, { 4263, 10, -4 }, { -10599, 10, -4 }, { -21709, 10, -4 }, { -1328, 10, -4 }, { -2114, 10, -4 }, { 12528, 10, -4 }, { -7581, 10, -4 }, { 19791, 10, -4 }, { -197, 10, -4 }, { 13531, 10, -4 }, { 3983, 10, -4 }, { 118, 10, -4 }, { -824, 10, -4 }, { 9645, 10, -4 }, { -13385, 10, -4 }, { -11378, 10, -4 }, { 5668, 10, -4 }, { -17362, 10, -4 }, { -7836, 10, -4 }, { -5503, 10, -4 }, { -1058, 10, -4 }, { 17139, 10, -4 }, { -20275, 10, -4 }, { -4426, 10, -4 }, { -17192, 10, -4 }, { -11789, 10, -4 }, { 11847, 10, -4 }, { 8866, 10, -4 }, { 24119, 10, -4 }, { 14617, 10, -4 }, { -851, 10, -4 }, { -28986, 10, -4 }, { -27232, 10, -4 }, { -16219, 10, -4 }, { -18355, 10, -4 }, { 30579, 10, -4 }, { 17003, 10, -4 }, { 20015, 10, -4 }, { 12582, 10, -4 }, { -4174, 10, -4 }, { -16638, 10, -4 }, { -20946, 10, -4 }, { -18684, 10, -4 }, { -16588, 10, -4 }, { 12964, 10, -4 }, { -27878, 10, -4 }, { -10936, 10, -4 }, { -379, 10, -4 }, { -13406, 10, -4 }, { 1759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034200C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1088043, 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 { 55823, 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 { "10010297 198 17460021886615516370", "100830 39 18409168792707818612", "10119406 146 17773329933185742382", "10165383 225 18202007595410785833", "10577160 183 18337107870508125738", "10670039 82 18410008853629248939", "11007060 377 17240481455199738812", "11135926 11 12823302264856815508", "11434127 23 18058446517260148116", "11578080 2 18199762344494272999", "12104220 1 18334853918108671020", "12128747 34 18272373014767376022", "12156800 1 16409065960102081449", "12166972 35 17678169607099732607", "12422481 6 17972299747190973698", "12788726 201 18260258681250978243", "13947920 75 18333168375478381752", "14202776 33 18113616768273286564", "14279260 333 16558199189691082418", "14294032 229 18410290269404942809", "14713325 29 18410858771922935179", "14856354 85 18334858367473496750", "15021287 119 17458633323925907892", "15183329 4 18260264162162108058", "15264996 154 17111569446118495983", "15297060 5 18343021052262727513", "15328829 1 17676210186814944212", "15439362 3 17835804097069455388", "15876981 60 18115312318525157959", "17980427 23 17241055284395284173", "21033648 29 17774992514192470186", "21236236 1 18408885139602031004", "21792961 116 17632303346676785740", "21927370 108 18190187965698405251", "25147074 1 17531513310038475074", "35225 105 17982132753187879541", "4015057 19 15769763698333252306", "4098825 35 18335139761868935406", "5265222 85 18270965777749875150", "57527295 17 16916781808466002055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67786, 10, -2 }, { 1722, 10, -2 }, { 354, 10, -2 }, { 197, 10, -2 }, { 4555, 10, -2 }, { 32, 10, -2 }, { -41, 10, -2 }, { -357, 10, -2 }, { 141, 10, -2 }, { -761, 10, -2 }, { 79, 10, -2 }, { -66, 10, -2 }, { -65, 10, -2 }, { -28, 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 { 1435527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 206, 131, 152, 42, 225, 150, 29, 193, 13, 32, 34, 133, 39, 98, 31, 87, 191, 36, 132, 102, 93, 146, 110, 177, 216, 44, 194, 170, 139, 115, 100, 114, 10, 86, 217, 88, 50, 59, 162, 79, 119, 208, 49, 91, 165, 171, 52, 123, 136, 45, 215, 109, 137, 138, 113, 55, 71, 149, 69, 169, 167, 224, 166, 222, 144, 105, 184, 142, 65, 161, 195, 54, 179, 30, 148, 128, 58, 153, 127, 108, 213, 121, 189, 118, 175, 19, 41, 57, 163, 160, 202, 207, 125, 112, 95, 174, 63, 192, 204, 124, 154, 151, 56, 129, 21, 130, 214, 140, 96, 106, 203, 135, 18, 17, 51, 47, 46, 181, 117, 221, 74, 7, 94, 145, 197, 78, 212, 84, 70, 122, 5, 158, 155, 223, 134, 126, 24, 92, 35, 83, 196, 156, 99, 97, 11, 211, 172, 26, 157, 183, 159, 89, 73, 190, 85, 220, 218, 173, 67, 62, 185, 143, 23, 43, 61, 168, 147, 200, 27, 22, 198, 75, 76, 64, 48, 33, 120, 186, 90, 66, 187, 25, 103, 77, 141, 111, 164, 81, 53, 2, 104, 80, 178, 107, 12, 201, 14, 68, 38, 180, 209, 182, 176, 219, 60, 15, 16, 82, 101, 6, 210, 188, 9, 28, 40, 3, 72, 199, 4, 20, 205, 116, 8 } } } } }, 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 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.44", "27 -0.14", "28 0.57", "29 0.18", "3 -0.36", "30 -0.15", "31 0.06", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "56 0.37", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 94, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 19 21 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 27 29 30 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }