PC-Compounds ::= { { id { id cid 70446943 }, 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 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 27, 29, 28, 30, 13, 14, 18, 15, 21, 49, 16, 20, 52, 18, 25, 23, 25, 10, 11, 12, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43, 17, 21, 44, 19, 45, 46, 22, 20, 47, 48, 50, 51, 23, 24, 26, 27, 53, 54, 28, 55, 28, 56, 57, 58, 59, 60, 61 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 21, bottom 17, below 44, 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 }, conformers { { x { { -61693, 10, -4 }, { 45699, 10, -4 }, { 68766, 10, -4 }, { 7895, 10, -4 }, { -43608, 10, -4 }, { -77478, 10, -4 }, { 18873, 10, -4 }, { 42845, 10, -4 }, { -17507, 10, -4 }, { -9436, 10, -4 }, { -7959, 10, -4 }, { -26045, 10, -4 }, { -504, 10, -4 }, { 914, 10, -4 }, { -34373, 10, -4 }, { -64103, 10, -4 }, { -58049, 10, -4 }, { 19856, 10, -4 }, { -68683, 10, -4 }, { -81517, 10, -4 }, { -56562, 10, -4 }, { 31893, 10, -4 }, { 43469, 10, -4 }, { 32664, 10, -4 }, { 30584, 10, -4 }, { 55706, 10, -4 }, { 45024, 10, -4 }, { 56555, 10, -4 }, { 33383, 10, -4 }, { 7339, 10, -3 }, { -24071, 10, -4 }, { -1618, 10, -3 }, { -3165, 10, -4 }, { -1645, 10, -4 }, { -1341, 10, -3 }, { -19653, 10, -4 }, { -32692, 10, -4 }, { -664, 10, -3 }, { 5753, 10, -4 }, { 8082, 10, -4 }, { -5132, 10, -4 }, { -40115, 10, -4 }, { -28262, 10, -4 }, { -64602, 10, -4 }, { -4856, 10, -3 }, { -56392, 10, -4 }, { -68824, 10, -4 }, { -66862, 10, -4 }, { -40414, 10, -4 }, { -84946, 10, -4 }, { -89519, 10, -4 }, { -84034, 10, -4 }, { 23444, 10, -4 }, { 30151, 10, -4 }, { 64844, 10, -4 }, { 35803, 10, -4 }, { 28494, 10, -4 }, { 26776, 10, -4 }, { 83196, 10, -4 }, { 66544, 10, -4 }, { 74436, 10, -4 } }, y { { -18717, 10, -4 }, { -26041, 10, -4 }, { -10877, 10, -4 }, { 7748, 10, -4 }, { -12548, 10, -4 }, { -277, 10, -4 }, { 28245, 10, -4 }, { 29067, 10, -4 }, { -5938, 10, -4 }, { -1697, 10, -4 }, { -8693, 10, -4 }, { -1822, 10, -3 }, { 10342, 10, -4 }, { 3394, 10, -4 }, { -22668, 10, -4 }, { -205, 10, -4 }, { 13411, 10, -4 }, { 14844, 10, -4 }, { 20472, 10, -4 }, { 13694, 10, -4 }, { -11412, 10, -4 }, { 7881, 10, -4 }, { 15665, 10, -4 }, { -6125, 10, -4 }, { 34628, 10, -4 }, { 9051, 10, -4 }, { -12474, 10, -4 }, { -4874, 10, -4 }, { -33055, 10, -4 }, { -14621, 10, -4 }, { 2426, 10, -4 }, { 772, 10, -4 }, { -10059, 10, -4 }, { -1737, 10, -3 }, { -11002, 10, -4 }, { -26562, 10, -4 }, { -1598, 10, -3 }, { 19263, 10, -4 }, { 12328, 10, -4 }, { 644, 10, -4 }, { 11683, 10, -4 }, { -31555, 10, -4 }, { -2561, 10, -3 }, { -1773, 10, -4 }, { 1305, 10, -3 }, { 19002, 10, -4 }, { 31266, 10, -4 }, { 18762, 10, -4 }, { -6002, 10, -4 }, { 17594, 10, -4 }, { 14936, 10, -4 }, { -548, 10, -3 }, { -1166, 10, -3 }, { 45428, 10, -4 }, { 1484, 10, -3 }, { -43723, 10, -4 }, { -3047, 10, -3 }, { -31707, 10, -4 }, { -19333, 10, -4 }, { -21812, 10, -4 }, { -5797, 10, -4 } }, z { { -5673, 10, -4 }, { -1965, 10, -4 }, { 1262, 10, -4 }, { -3137, 10, -4 }, { 7647, 10, -4 }, { 3186, 10, -4 }, { -677, 10, -4 }, { 1632, 10, -4 }, { -5557, 10, -4 }, { -17866, 10, -4 }, { 6103, 10, -4 }, { -8616, 10, -4 }, { -14878, 10, -4 }, { 9035, 10, -4 }, { 3324, 10, -4 }, { 9107, 10, -4 }, { 5857, 10, -4 }, { -1524, 10, -4 }, { -2411, 10, -4 }, { 1916, 10, -4 }, { 2763, 10, -4 }, { -88, 10, -3 }, { 752, 10, -4 }, { -1789, 10, -4 }, { 869, 10, -4 }, { 1438, 10, -4 }, { -1073, 10, -4 }, { 543, 10, -4 }, { -3612, 10, -4 }, { 14224, 10, -4 }, { -2814, 10, -4 }, { -26151, 10, -4 }, { -2123, 10, -3 }, { 3791, 10, -4 }, { 15304, 10, -4 }, { -1177, 10, -3 }, { -17057, 10, -4 }, { -13115, 10, -4 }, { -23666, 10, -4 }, { 16873, 10, -4 }, { 12923, 10, -4 }, { 443, 10, -4 }, { 11894, 10, -4 }, { 19946, 10, -4 }, { 41, 10, -3 }, { 15147, 10, -4 }, { -647, 10, -4 }, { -13094, 10, -4 }, { 14729, 10, -4 }, { 11571, 10, -4 }, { -5429, 10, -4 }, { 8986, 10, -4 }, { -3116, 10, -4 }, { 1584, 10, -4 }, { 2693, 10, -4 }, { -4112, 10, -4 }, { -13068, 10, -4 }, { 5021, 10, -4 }, { 13135, 10, -4 }, { 18832, 10, -4 }, { 20617, 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 "0432EF5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008575, 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 { 61076, 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 { "100830 39 18409730621928268893", "10190108 129 17095526145904085449", "10580692 12 18410292540756437291", "10674148 151 18113336410488830032", "10864689 126 18336840697156078710", "10906281 52 17315082296995137772", "11456790 92 18187080633657100922", "12107183 9 18413389817619834851", "12128747 34 18335986385363029925", "13785724 45 18056491547263533582", "14117953 113 18272093769174208262", "14294032 229 14997663418794660343", "14347424 109 18411696621421732424", "14856354 85 14345800457482792611", "15064986 96 17416687952075593334", "15142383 8 18411699872379347652", "15183329 4 18412830179265306683", "15361156 5 17896046596874439327", "15840311 113 18187085096508156477", "20511986 3 17703503397783717866", "21315763 28 18410855508127461979", "21315764 268 18409729599836809461", "21774942 28 17345203208075274497", "21781051 124 14851605479418739440", "21814621 53 18261678189696711849", "21859007 373 18042119878611896373", "23569943 247 17749937878280099067", "2838139 119 18341894100526863701", "4073 2 18042410290587433139", "4144715 1 18189345735216402163", "439807 62 17530961350785577378", "6086070 43 16773511191697475393", "6299153 45 18412831261660531337", "6371380 46 18259706700659998219", "77296 10 18411144649530917649", "99344 41 18342175540579281635", "9995097 60 18410575093632834815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57487, 10, -2 }, { 22, 10, 0 }, { 33, 10, -1 }, { 103, 10, -2 }, { 2534, 10, -2 }, { 67, 10, -2 }, { 17, 10, -2 }, { -57, 10, -2 }, { -546, 10, -2 }, { -278, 10, -2 }, { 1, 10, -1 }, { 1, 10, -1 }, { -14, 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 { 1222343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 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, 126, 107, 117, 12, 174, 99, 141, 116, 100, 71, 74, 145, 135, 33, 128, 50, 79, 92, 178, 125, 134, 83, 81, 138, 188, 97, 31, 85, 102, 108, 187, 156, 114, 57, 101, 86, 80, 146, 155, 144, 175, 148, 95, 150, 118, 111, 170, 158, 82, 182, 147, 172, 153, 120, 65, 52, 179, 123, 137, 55, 121, 181, 142, 19, 96, 94, 87, 11, 173, 69, 9, 90, 48, 28, 139, 39, 64, 109, 6, 66, 41, 60, 166, 113, 67, 106, 131, 75, 183, 160, 77, 104, 38, 72, 29, 8, 129, 171, 190, 56, 119, 53, 44, 24, 130, 149, 157, 112, 185, 59, 70, 88, 168, 180, 14, 177, 73, 124, 133, 98, 18, 105, 27, 84, 159, 163, 17, 76, 63, 23, 21, 110, 2, 161, 184, 186, 10, 15, 152, 47, 30, 20, 122, 169, 127, 78, 143, 7, 165, 68, 34, 62, 22, 93, 46, 140, 176, 151, 25, 154, 54, 89, 91, 103, 37, 61, 13, 132, 40, 45, 42, 136, 5, 167, 4, 32, 189, 26, 162, 49, 43, 58, 115, 3, 16, 164, 51, 35, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "13 0.37", "14 0.37", "15 0.3", "16 0.33", "18 0.41", "2 -0.36", "20 0.27", "21 0.57", "23 0.31", "24 -0.15", "25 0.47", "26 -0.15", "27 0.08", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "4 -0.84", "49 0.37", "5 -0.73", "52 0.36", "53 0.15", "54 0.15", "55 0.15", "6 -0.9", "7 -0.62", "8 -0.62" } }, { 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 { 102, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 4 7 18 cation", "3 7 8 25 cation", "5 6 16 17 19 20 rings", "6 22 23 24 26 27 28 rings", "6 4 9 10 11 13 14 rings", "6 7 8 18 22 23 25 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }