PC-Compounds ::= { { id { id cid 54147293 }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 22, bottom 28, below 66, parity any, type tetrahedral }, tetrahedral { center 27, above 2, top 23, bottom 28, below 67, parity any, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity any, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity any, type planar } }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -45815, 10, -4 }, { -79957, 10, -4 }, { 12963, 10, -4 }, { 27099, 10, -4 }, { 5701, 10, -4 }, { 244, 10, -2 }, { 9892, 10, -4 }, { 12271, 10, -4 }, { 36727, 10, -4 }, { -8719, 10, -4 }, { 6973, 10, -4 }, { -2256, 10, -4 }, { -10349, 10, -4 }, { 48443, 10, -4 }, { 42264, 10, -4 }, { -19219, 10, -4 }, { 56651, 10, -4 }, { 67906, 10, -4 }, { -32892, 10, -4 }, { 7698, 10, -3 }, { -43415, 10, -4 }, { -4174, 10, -3 }, { -57254, 10, -4 }, { 68565, 10, -4 }, { 8824, 10, -3 }, { -50689, 10, -4 }, { -6622, 10, -3 }, { -65171, 10, -4 }, { -61379, 10, -4 }, { 31572, 10, -4 }, { 10238, 10, -4 }, { 25194, 10, -4 }, { 31213, 10, -4 }, { 9246, 10, -4 }, { 3685, 10, -4 }, { 17831, 10, -4 }, { 16759, 10, -4 }, { 3174, 10, -3 }, { 8589, 10, -4 }, { -383, 10, -3 }, { 11409, 10, -4 }, { -731, 10, -3 }, { -2201, 10, -4 }, { -6677, 10, -4 }, { -20541, 10, -4 }, { 44861, 10, -4 }, { 55101, 10, -4 }, { 51234, 10, -4 }, { 35096, 10, -4 }, { 44929, 10, -4 }, { -16973, 10, -4 }, { 61194, 10, -4 }, { 50227, 10, -4 }, { 63468, 10, -4 }, { 74215, 10, -4 }, { -3511, 10, -3 }, { 81554, 10, -4 }, { -44506, 10, -4 }, { -31609, 10, -4 }, { 62795, 10, -4 }, { 74984, 10, -4 }, { 61622, 10, -4 }, { 84255, 10, -4 }, { 94703, 10, -4 }, { 94465, 10, -4 }, { -50376, 10, -4 }, { -63232, 10, -4 }, { -71124, 10, -4 }, { -69664, 10, -4 }, { -71662, 10, -4 }, { -54615, 10, -4 }, { -36658, 10, -4 }, { -84939, 10, -4 } }, y { { 15955, 10, -4 }, { 276, 10, -4 }, { -12652, 10, -4 }, { -6381, 10, -4 }, { -3832, 10, -4 }, { 8815, 10, -4 }, { 10364, 10, -4 }, { -27332, 10, -4 }, { -10018, 10, -4 }, { -786, 10, -3 }, { -11444, 10, -4 }, { -31921, 10, -4 }, { -22408, 10, -4 }, { -46, 10, -4 }, { -2414, 10, -3 }, { 28, 10, -3 }, { 1394, 10, -4 }, { 11772, 10, -4 }, { -3991, 10, -4 }, { 13222, 10, -4 }, { 4158, 10, -4 }, { 18566, 10, -4 }, { -276, 10, -4 }, { 17361, 10, -4 }, { 23334, 10, -4 }, { 22224, 10, -4 }, { 3077, 10, -4 }, { 17918, 10, -4 }, { -6415, 10, -4 }, { -931, 10, -3 }, { -5655, 10, -4 }, { 13871, 10, -4 }, { 1379, 10, -3 }, { 17247, 10, -4 }, { 14464, 10, -4 }, { -28582, 10, -4 }, { -34108, 10, -4 }, { -9875, 10, -4 }, { -1554, 10, -4 }, { -13199, 10, -4 }, { -18829, 10, -4 }, { -32934, 10, -4 }, { -4193, 10, -3 }, { -23464, 10, -4 }, { -26237, 10, -4 }, { 9789, 10, -4 }, { -3416, 10, -4 }, { -25847, 10, -4 }, { -3174, 10, -3 }, { -26005, 10, -4 }, { 10533, 10, -4 }, { -8261, 10, -4 }, { 4057, 10, -4 }, { 21531, 10, -4 }, { 9132, 10, -4 }, { -14183, 10, -4 }, { 3483, 10, -4 }, { 24905, 10, -4 }, { 21467, 10, -4 }, { 26444, 10, -4 }, { 19349, 10, -4 }, { 945, 10, -3 }, { 33337, 10, -4 }, { 23943, 10, -4 }, { 20405, 10, -4 }, { 33047, 10, -4 }, { -3166, 10, -4 }, { 19726, 10, -4 }, { 24059, 10, -4 }, { -9613, 10, -4 }, { -8399, 10, -4 }, { 18938, 10, -4 }, { 2178, 10, -4 } }, z { { -21756, 10, -4 }, { -1235, 10, -4 }, { -3769, 10, -4 }, { -3026, 10, -4 }, { 6687, 10, -4 }, { -2101, 10, -4 }, { 2823, 10, -4 }, { 907, 10, -4 }, { -14239, 10, -4 }, { 8182, 10, -4 }, { -18018, 10, -4 }, { 3119, 10, -4 }, { 12086, 10, -4 }, { -15549, 10, -4 }, { -11978, 10, -4 }, { 6414, 10, -4 }, { -2694, 10, -4 }, { -3749, 10, -4 }, { 8041, 10, -4 }, { 8615, 10, -4 }, { 6272, 10, -4 }, { 1987, 10, -4 }, { 7948, 10, -4 }, { 20725, 10, -4 }, { 6451, 10, -4 }, { -9909, 10, -4 }, { -3825, 10, -4 }, { -7576, 10, -4 }, { 19167, 10, -4 }, { 6593, 10, -4 }, { 16576, 10, -4 }, { -11781, 10, -4 }, { 4861, 10, -4 }, { 11316, 10, -4 }, { -5225, 10, -4 }, { 10285, 10, -4 }, { -6388, 10, -4 }, { -23985, 10, -4 }, { -22423, 10, -4 }, { -18131, 10, -4 }, { -24789, 10, -4 }, { -6562, 10, -4 }, { 7601, 10, -4 }, { 22387, 10, -4 }, { 12234, 10, -4 }, { -18771, 10, -4 }, { -23607, 10, -4 }, { -18043, 10, -4 }, { -15136, 10, -4 }, { -1525, 10, -4 }, { 3895, 10, -4 }, { -171, 10, -4 }, { 5699, 10, -4 }, { -6125, 10, -4 }, { -12339, 10, -4 }, { 10909, 10, -4 }, { 10763, 10, -4 }, { 10525, 10, -4 }, { -754, 10, -4 }, { 1868, 10, -3 }, { 2938, 10, -3 }, { 23707, 10, -4 }, { 4449, 10, -4 }, { 1527, 10, -3 }, { -2069, 10, -4 }, { -11604, 10, -4 }, { -12343, 10, -4 }, { -16618, 10, -4 }, { 342, 10, -4 }, { 20464, 10, -4 }, { 27425, 10, -4 }, { -23102, 10, -4 }, { -9367, 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 "033A38DD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824903, 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 { 50806, 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 18187083983895088864", "10280341 67 17822843166462316269", "11136131 41 17896032153037021698", "11456790 92 9006769931366734367", "12838862 33 18261382361123880845", "14123256 34 10519982668913688308", "14420673 8 10735871773397443261", "14767858 380 15841554072295718736", "14955137 171 9223220845590686674", "15131766 46 16519086490822867188", "15183329 4 17240773843297691847", "15289351 153 18340201887654141448", "15301273 46 10665225955982835420", "15961568 22 17313393292784674333", "173720 79 17458348541760893186", "18608769 82 18335429010609994579", "20554085 129 18412536627020220114", "21033648 29 18260554406754817529", "21150785 3 16487256573437226524", "21315759 40 15068628222538095771", "21521721 280 17988933257774500706", "21859007 373 18114176428508729148", "23522609 53 15338580278629920290", "24771293 8 18272377481507165504", "2838139 119 18334293218565014796", "34797466 226 16773807974095747964", "4169191 19 18202007646476276424", "4340502 62 18408329882668707822", "5470011 282 11671784888902896976", "58902169 19 15554449613574298920", "6669772 16 18343025466993878638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58507, 10, -2 }, { 228, 10, -1 }, { 277, 10, -2 }, { 162, 10, -2 }, { 911, 10, -2 }, { 113, 10, -2 }, { 13, 10, -2 }, { -1859, 10, -2 }, { -272, 10, -2 }, { 18, 10, -1 }, { 1, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { 372, 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 { 1198268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3388, 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 { 3, 22, 20, 8, 10, 7, 19, 5, 24, 11, 12, 21, 18, 23, 1, 15, 6, 2, 14, 9, 13, 4, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 24 25 hydrophobe", "5 3 4 5 6 7 rings", "5 9 14 17 18 20 hydrophobe", "6 21 22 23 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }