PC-Compounds ::= { { id { id cid 69762119 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 3, 7, 11, 5, 33, 12, 13, 6, 29, 30, 8, 31, 32, 10, 13, 15, 16, 10, 12, 17, 34, 14, 18, 35, 23, 24, 20, 36, 21, 37, 19, 38, 22, 39, 22, 40, 25, 41, 25, 42, 43, 26, 44, 27, 45, 46, 28, 47, 28, 48, 49 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 746, 10, -4 }, { -862, 10, -4 }, { 7639, 10, -4 }, { -33806, 10, -4 }, { 9364, 10, -4 }, { 18793, 10, -4 }, { -14262, 10, -4 }, { 2084, 10, -3 }, { -34979, 10, -4 }, { -21505, 10, -4 }, { 5923, 10, -4 }, { -40812, 10, -4 }, { -20827, 10, -4 }, { 20266, 10, -4 }, { 12352, 10, -4 }, { 31223, 10, -4 }, { -42588, 10, -4 }, { -54198, 10, -4 }, { -55955, 10, -4 }, { 14248, 10, -4 }, { 3312, 10, -3 }, { -61764, 10, -4 }, { 30014, 10, -4 }, { 24031, 10, -4 }, { 24632, 10, -4 }, { 43528, 10, -4 }, { 37544, 10, -4 }, { 47293, 10, -4 }, { -222, 10, -4 }, { 13493, 10, -4 }, { 14834, 10, -4 }, { 28512, 10, -4 }, { 3665, 10, -4 }, { -16978, 10, -4 }, { -15899, 10, -4 }, { 4215, 10, -4 }, { 37888, 10, -4 }, { -38141, 10, -4 }, { -58983, 10, -4 }, { -61802, 10, -4 }, { 7637, 10, -4 }, { 41201, 10, -4 }, { -72189, 10, -4 }, { 27185, 10, -4 }, { 16515, 10, -4 }, { 26108, 10, -4 }, { 51117, 10, -4 }, { 40477, 10, -4 }, { 57814, 10, -4 } }, y { { -34543, 10, -4 }, { -13792, 10, -4 }, { -5064, 10, -4 }, { -12198, 10, -4 }, { 7985, 10, -4 }, { 16795, 10, -4 }, { -10691, 10, -4 }, { 30252, 10, -4 }, { -251, 10, -4 }, { -326, 10, -3 }, { -2557, 10, -3 }, { -4985, 10, -4 }, { -14883, 10, -4 }, { -27547, 10, -4 }, { 4087, 10, -3 }, { 32081, 10, -4 }, { 7253, 10, -4 }, { -1995, 10, -4 }, { 10096, 10, -4 }, { 53318, 10, -4 }, { 44528, 10, -4 }, { 5463, 10, -4 }, { -2264, 10, -3 }, { -34333, 10, -4 }, { 55147, 10, -4 }, { -24519, 10, -4 }, { -36213, 10, -4 }, { -31305, 10, -4 }, { 13173, 10, -4 }, { 6663, 10, -4 }, { 18206, 10, -4 }, { 11836, 10, -4 }, { -4191, 10, -4 }, { 212, 10, -4 }, { -20411, 10, -4 }, { 3956, 10, -3 }, { 23879, 10, -4 }, { 10931, 10, -4 }, { -5508, 10, -4 }, { 15897, 10, -4 }, { 61584, 10, -4 }, { 45952, 10, -4 }, { 7634, 10, -4 }, { -17334, 10, -4 }, { -38198, 10, -4 }, { 64838, 10, -4 }, { -20693, 10, -4 }, { -41496, 10, -4 }, { -32767, 10, -4 } }, z { { 10685, 10, -4 }, { -725, 10, -4 }, { -8423, 10, -4 }, { 15525, 10, -4 }, { -2158, 10, -4 }, { -10359, 10, -4 }, { 1435, 10, -4 }, { -387, 10, -3 }, { -5369, 10, -4 }, { -7774, 10, -4 }, { 4058, 10, -4 }, { 657, 10, -3 }, { 12828, 10, -4 }, { 974, 10, -4 }, { -7, 10, -1 }, { 5261, 10, -4 }, { -14495, 10, -4 }, { 8952, 10, -4 }, { -11857, 10, -4 }, { -998, 10, -4 }, { 11265, 10, -4 }, { -119, 10, -4 }, { 9662, 10, -4 }, { -10615, 10, -4 }, { 8135, 10, -4 }, { 676, 10, -3 }, { -13517, 10, -4 }, { -4831, 10, -4 }, { -1005, 10, -4 }, { 7926, 10, -4 }, { -20503, 10, -4 }, { -11602, 10, -4 }, { -17756, 10, -4 }, { -17032, 10, -4 }, { 20747, 10, -4 }, { -14084, 10, -4 }, { 7795, 10, -4 }, { -23716, 10, -4 }, { 18076, 10, -4 }, { -1893, 10, -3 }, { -343, 10, -3 }, { 1838, 10, -3 }, { 202, 10, -3 }, { 18716, 10, -4 }, { -17449, 10, -4 }, { 12811, 10, -4 }, { 13521, 10, -4 }, { -22542, 10, -4 }, { -7093, 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 "04287C4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 960387, 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 { 35554, 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 { "102385 1 18194120952344005290", "10290309 65 17977391860153457680", "10937287 8 17907858753571324864", "11059845 2 17477459364187178848", "12107183 9 17975958084844791640", "12166972 35 18200872881840992851", "12516196 113 18265333910787063023", "12549972 3 17750251303966137627", "12788726 201 17902512589046001866", "12988421 55 17837507605843219625", "13540713 4 18041284357170041443", "13590594 115 18123479271752809753", "14849402 71 18410303509929273393", "14955137 171 18338242548310353519", "15081414 286 18412261710152302842", "15198563 99 17908711631366224796", "15230672 131 17902799893132623500", "16988056 13 18338509742509963109", "17980427 23 17986963946802645321", "17980427 26 18198616816724123028", "1813 80 17985839137475182918", "18393751 57 17472143251061513801", "18785283 64 18336547208843506987", "19246450 95 18051391153831280880", "20238998 120 18268146449109728896", "21033648 29 17628894773914313235", "21120745 212 17908159689556427092", "21304303 282 17337005549334612606", "2132832 1 18130511812601315889", "21703447 108 18116718606830159747", "23559900 14 18336262362961196683", "23929065 36 17617921549317086274", "24771293 8 18272073977753593210", "24771750 20 18118704320438886716", "255183 313 16972260227499437066", "283562 15 17902520281417097754", "3298306 158 18263094369373828822", "5171179 24 18264194847522733853", "5385378 56 18339088201922684209", "57124632 79 18266459991261516400", "6371380 46 18195813101503835884", "7399639 24 17831032586404813259", "9981440 41 17906448080110313921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55541, 10, -2 }, { 1097, 10, -2 }, { 783, 10, -2 }, { 132, 10, -2 }, { 1602, 10, -2 }, { 1115, 10, -2 }, { 0, 10, 0 }, { -257, 10, -2 }, { 38, 10, -2 }, { -1539, 10, -2 }, { -74, 10, -2 }, { 38, 10, -2 }, { -28, 10, -2 }, { 224, 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 { 1215243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2967, 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, 103, 148, 20, 93, 44, 68, 100, 45, 91, 7, 75, 61, 147, 132, 97, 99, 56, 72, 125, 121, 90, 112, 129, 23, 31, 79, 149, 39, 146, 88, 6, 10, 102, 113, 106, 22, 120, 144, 117, 116, 65, 51, 43, 101, 107, 21, 137, 48, 77, 37, 24, 46, 136, 134, 16, 76, 96, 109, 85, 35, 62, 42, 84, 122, 86, 34, 59, 92, 4, 104, 133, 32, 55, 57, 74, 150, 140, 30, 38, 5, 131, 67, 83, 73, 82, 12, 114, 141, 17, 78, 3, 110, 118, 27, 111, 108, 8, 66, 142, 26, 19, 2, 63, 80, 13, 70, 127, 33, 58, 89, 98, 11, 14, 69, 145, 151, 135, 123, 25, 15, 138, 36, 126, 124, 29, 71, 60, 130, 49, 128, 119, 81, 40, 54, 87, 53, 9, 41, 105, 139, 143, 28, 52, 64, 95, 18, 47, 94, 50, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 -0.15", "11 0.54", "12 0.31", "13 0.16", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.64", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "6 0.14", "7 0.12", "8 -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 { 7, 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 { "7", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "6 14 23 24 26 27 28 rings", "6 4 7 9 10 12 13 rings", "6 8 15 16 20 21 25 rings", "6 9 12 17 18 19 22 rings" } } }, count { heavy-atom 28, 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 } } }