PC-Compounds ::= { { id { id cid 9978724 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 12, 21, 29, 8, 41, 10, 11, 14, 10, 18, 30, 9, 15, 16, 12, 13, 12, 17, 18, 14, 31, 32, 33, 34, 35, 36, 37, 38, 19, 21, 39, 20, 40, 22, 23, 24, 25, 26, 24, 42, 43, 27, 30, 28, 44, 29, 45, 29, 46 }, order { single, single, single, single, single, single, single, single, double, single, triple, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -51471, 10, -4 }, { -4591, 10, -4 }, { 69784, 10, -4 }, { -64171, 10, -4 }, { -19022, 10, -4 }, { -26428, 10, -4 }, { 24746, 10, -4 }, { -54028, 10, -4 }, { -41968, 10, -4 }, { -29489, 10, -4 }, { -8904, 10, -4 }, { -41191, 10, -4 }, { -30656, 10, -4 }, { -19537, 10, -4 }, { -59699, 10, -4 }, { -50638, 10, -4 }, { 3863, 10, -4 }, { -137, 10, -2 }, { 145, 10, -2 }, { 26847, 10, -4 }, { 5549, 10, -4 }, { 37897, 10, -4 }, { 28545, 10, -4 }, { 17896, 10, -4 }, { 40176, 10, -4 }, { 4645, 10, -3 }, { 50935, 10, -4 }, { 57209, 10, -4 }, { 59452, 10, -4 }, { 31641, 10, -4 }, { -31152, 10, -4 }, { -10913, 10, -4 }, { -61711, 10, -4 }, { -69332, 10, -4 }, { -53107, 10, -4 }, { -43548, 10, -4 }, { -46475, 10, -4 }, { -59725, 10, -4 }, { -8654, 10, -4 }, { 13165, 10, -4 }, { -67541, 10, -4 }, { 38102, 10, -4 }, { 19214, 10, -4 }, { 44873, 10, -4 }, { 52833, 10, -4 }, { 63843, 10, -4 } }, y { { -3369, 10, -4 }, { -31628, 10, -4 }, { 21664, 10, -4 }, { 13151, 10, -4 }, { -6356, 10, -4 }, { -18682, 10, -4 }, { 2312, 10, -3 }, { 1717, 10, -3 }, { 8522, 10, -4 }, { -8959, 10, -4 }, { -15046, 10, -4 }, { -1025, 10, -4 }, { 1084, 10, -3 }, { 3416, 10, -4 }, { 15333, 10, -4 }, { 31848, 10, -4 }, { -15707, 10, -4 }, { -22489, 10, -4 }, { -7932, 10, -4 }, { -8545, 10, -4 }, { -2409, 10, -3 }, { -486, 10, -4 }, { -1693, 10, -3 }, { -24702, 10, -4 }, { 12431, 10, -4 }, { -5878, 10, -4 }, { 19903, 10, -4 }, { 1596, 10, -4 }, { 14486, 10, -4 }, { 18344, 10, -4 }, { 18503, 10, -4 }, { 4787, 10, -4 }, { 4764, 10, -4 }, { 20496, 10, -4 }, { 19214, 10, -4 }, { 35959, 10, -4 }, { 33214, 10, -4 }, { 37976, 10, -4 }, { -30425, 10, -4 }, { -1383, 10, -4 }, { 4434, 10, -4 }, { -17528, 10, -4 }, { -3123, 10, -3 }, { -1591, 10, -3 }, { 29968, 10, -4 }, { -2618, 10, -4 } }, z { { 17601, 10, -4 }, { -17164, 10, -4 }, { 15359, 10, -4 }, { 6896, 10, -4 }, { 1876, 10, -4 }, { 18999, 10, -4 }, { -21517, 10, -4 }, { -2327, 10, -4 }, { -318, 10, -4 }, { 10656, 10, -4 }, { 5059, 10, -4 }, { 9185, 10, -4 }, { -931, 10, -3 }, { -8012, 10, -4 }, { -16396, 10, -4 }, { 247, 10, -4 }, { -1656, 10, -4 }, { 15579, 10, -4 }, { 2905, 10, -4 }, { -3556, 10, -4 }, { -12667, 10, -4 }, { 1162, 10, -4 }, { -14572, 10, -4 }, { -19128, 10, -4 }, { -3657, 10, -4 }, { 10803, 10, -4 }, { 1133, 10, -4 }, { 15595, 10, -4 }, { 1076, 10, -3 }, { -13536, 10, -4 }, { -16953, 10, -4 }, { -14421, 10, -4 }, { -18538, 10, -4 }, { -17328, 10, -4 }, { -24227, 10, -4 }, { -701, 10, -3 }, { 10302, 10, -4 }, { -117, 10, -4 }, { 20909, 10, -4 }, { 11502, 10, -4 }, { 4195, 10, -4 }, { -19728, 10, -4 }, { -27706, 10, -4 }, { 14702, 10, -4 }, { -2522, 10, -4 }, { 2309, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0098436400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818512, 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 { 45786, 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 { "10074138 170 17313394460947363107", "10319926 262 17749398061162542170", "105312 117 18060137695456344454", "10692045 39 17896029941223569482", "10928967 22 8574430872469337960", "11331351 85 15763333487988705102", "11399510 152 17896604084225293904", "11796584 16 9871209210352828666", "12107183 9 17895465956572913154", "12403259 118 18261957478455771054", "12422481 6 18187363242420943468", "12633257 1 17603585240076077468", "13103583 49 12396581763482687359", "13402501 40 18409164398397300321", "13540713 4 18129680671815775910", "13583140 156 17531511175028759142", "13673619 4 9223229667321351467", "13782708 43 13335828641663274616", "13911987 19 17704071828162687234", "14251764 30 11314305023406255680", "14294032 229 18058454381566559543", "144659 39 18334853943914988490", "14739800 52 18043523920194366577", "14950920 106 17024309836932116242", "14951699 99 18040722510812270660", "15238133 3 17749395871340696006", "15324884 4 18123503585457703583", "15840311 113 17983590607113142289", "16110190 28 17894910784821666996", "17980427 23 18260824942497467734", "1813 80 13984660331058371586", "19246450 95 13696412306927765045", "1979834 28 18411428280043413732", "20715895 44 18334856065508019929", "20775530 9 9943524090006258413", "21033648 29 18411143554298491286", "21859007 373 16734091354773738557", "22149856 69 18128563547354605731", "23559900 14 18043830700649627167", "2838139 119 18341603794031593653", "34797466 226 17987801792338641613", "3680242 22 17895196541242253768", "4144715 1 18114192951179235034", "5104073 3 17822296713376986747", "54039377 194 11242240820120665208", "6677587 24 17693338215628060157", "7918774 8 11746930963119804200", "9981440 41 18334016103291671275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57475, 10, -2 }, { 1555, 10, -2 }, { 322, 10, -2 }, { 186, 10, -2 }, { 157, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { -1418, 10, -2 }, { 525, 10, -2 }, { 3, 10, -2 }, { -92, 10, -2 }, { -5, 10, -1 }, { 55, 10, -2 }, { 197, 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 { 1288758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 18, 16, 19, 5, 9, 14, 20, 1, 10, 17, 8, 6, 15, 3, 4, 12, 11, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.15", "10 0.14", "11 -0.2", "12 0.19", "13 -0.15", "14 -0.18", "17 0.05", "18 0.08", "19 -0.15", "2 -0.19", "21 0.19", "23 -0.15", "24 -0.15", "25 0.07", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.19", "30 0.48", "31 0.15", "32 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.33", "6 -0.57", "7 -0.56", "8 0.42", "9 -0.14" } }, { 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 { 3, 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 { "9", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "3 5 6 10 cation", "3 8 15 16 hydrophobe", "5 5 6 10 11 18 rings", "6 17 19 20 21 23 24 rings", "6 22 25 26 27 28 29 rings", "6 5 9 10 12 13 14 rings" } } }, count { heavy-atom 30, 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 } } }