PC-Compounds ::= { { id { id cid 24892381 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 24, 20, 25, 16, 30, 33, 22, 31, 34, 14, 16, 23, 12, 13, 17, 19, 22, 43, 13, 23, 12, 15, 15, 22, 35, 36, 16, 28, 29, 20, 21, 21, 26, 27, 37, 38, 25, 39, 40, 41, 42, 27, 44, 45, 30, 46, 32, 47, 31, 32, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 84766, 10, -4 }, { 83633, 10, -4 }, { 7849, 10, -4 }, { -82059, 10, -4 }, { 20992, 10, -4 }, { -82728, 10, -4 }, { 1845, 10, -4 }, { -34192, 10, -4 }, { 37594, 10, -4 }, { -20703, 10, -4 }, { -19938, 10, -4 }, { -32528, 10, -4 }, { -22715, 10, -4 }, { 14747, 10, -4 }, { -13912, 10, -4 }, { -414, 10, -4 }, { -4639, 10, -3 }, { 73107, 10, -4 }, { 49278, 10, -4 }, { 72577, 10, -4 }, { 61432, 10, -4 }, { 24561, 10, -4 }, { -8503, 10, -4 }, { 96278, 10, -4 }, { 94558, 10, -4 }, { 48791, 10, -4 }, { 6044, 10, -3 }, { -58282, 10, -4 }, { -46725, 10, -4 }, { -70511, 10, -4 }, { -70848, 10, -4 }, { -58955, 10, -4 }, { -80844, 10, -4 }, { -82201, 10, -4 }, { 181, 10, -2 }, { 14343, 10, -4 }, { 61883, 10, -4 }, { -5337, 10, -4 }, { 97751, 10, -4 }, { 104951, 10, -4 }, { 92665, 10, -4 }, { 103569, 10, -4 }, { 38845, 10, -4 }, { 3978, 10, -3 }, { 59971, 10, -4 }, { -57585, 10, -4 }, { -37749, 10, -4 }, { -58454, 10, -4 }, { -90988, 10, -4 }, { -7549, 10, -3 }, { -76465, 10, -4 }, { -92528, 10, -4 }, { -7793, 10, -3 }, { -77056, 10, -4 } }, y { { -5918, 10, -4 }, { 9556, 10, -4 }, { -22741, 10, -4 }, { -8835, 10, -4 }, { 10661, 10, -4 }, { 18755, 10, -4 }, { -2949, 10, -4 }, { -7995, 10, -4 }, { -49, 10, -3 }, { 615, 10, -3 }, { -23427, 10, -4 }, { -19365, 10, -4 }, { -4559, 10, -4 }, { -1081, 10, -4 }, { -14446, 10, -4 }, { -1419, 10, -3 }, { -1318, 10, -4 }, { -654, 10, -4 }, { 2011, 10, -4 }, { 6939, 10, -4 }, { -3247, 10, -4 }, { 3942, 10, -4 }, { 6441, 10, -4 }, { 106, 10, -4 }, { 926, 10, -4 }, { 9821, 10, -4 }, { 12306, 10, -4 }, { -8458, 10, -4 }, { 12529, 10, -4 }, { -1751, 10, -4 }, { 12094, 10, -4 }, { 19235, 10, -4 }, { -22951, 10, -4 }, { 32904, 10, -4 }, { -10696, 10, -4 }, { 6233, 10, -4 }, { -9271, 10, -4 }, { 14646, 10, -4 }, { 10025, 10, -4 }, { -6083, 10, -4 }, { -8945, 10, -4 }, { 506, 10, -3 }, { -6154, 10, -4 }, { 14279, 10, -4 }, { 1833, 10, -3 }, { -19224, 10, -4 }, { 18588, 10, -4 }, { 30001, 10, -4 }, { -26949, 10, -4 }, { -25511, 10, -4 }, { -27687, 10, -4 }, { 36545, 10, -4 }, { 35627, 10, -4 }, { 37799, 10, -4 } }, z { { -6682, 10, -4 }, { 17616, 10, -4 }, { -2057, 10, -4 }, { 5376, 10, -4 }, { 637, 10, -4 }, { 2105, 10, -4 }, { -13463, 10, -4 }, { 2843, 10, -4 }, { -11765, 10, -4 }, { -11524, 10, -4 }, { 8207, 10, -4 }, { 9935, 10, -4 }, { -3573, 10, -4 }, { -19417, 10, -4 }, { -19, 10, -4 }, { -5, 10, -1 }, { 2665, 10, -4 }, { -1763, 10, -4 }, { -4559, 10, -4 }, { 9953, 10, -4 }, { -8944, 10, -4 }, { -8988, 10, -4 }, { -16091, 10, -4 }, { -701, 10, -4 }, { 14342, 10, -4 }, { 6993, 10, -4 }, { 14256, 10, -4 }, { 4131, 10, -4 }, { 1016, 10, -4 }, { 395, 10, -3 }, { 23, 10, -2 }, { 833, 10, -4 }, { 7015, 10, -4 }, { 374, 10, -4 }, { -23461, 10, -4 }, { -27553, 10, -4 }, { -17989, 10, -4 }, { -22729, 10, -4 }, { -5149, 10, -4 }, { -3204, 10, -4 }, { 18738, 10, -4 }, { 18978, 10, -4 }, { -20129, 10, -4 }, { 10963, 10, -4 }, { 23288, 10, -4 }, { 5252, 10, -4 }, { 328, 10, -4 }, { -378, 10, -4 }, { 8045, 10, -4 }, { 16222, 10, -4 }, { -1838, 10, -4 }, { 436, 10, -4 }, { -9338, 10, -4 }, { 8714, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017BD3DD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1279551, 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 { 61081, 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 17988925587257938812", "10076449 9 8214138573015324445", "10280341 67 18267020562674175669", "10299344 5 16732701658370947138", "10533779 1 17970906654166430733", "10533779 47 18200328653323655618", "10674148 151 18113897178799533016", "11456790 92 18260835911828701505", "12089408 11 17676209078592140252", "12144603 126 17458352966247095788", "12592606 108 16370725975891700587", "12838862 33 18187642459067932429", "13540713 5 17388275686175144319", "13673619 4 13479129103658166894", "13811026 1 18060421313194396264", "14251764 18 17676207987121931118", "14344974 52 17775560945584632781", "14767858 380 13470689230759417669", "15289351 153 17917430861795946010", "1754911 235 12175623975236418074", "1818759 1 15068623760621073480", "18335252 114 16343701024274854072", "19315958 150 17989488537870782166", "20105231 36 17385719172435112858", "20157964 124 16486982782599971366", "20580484 106 18410567397716176474", "21033648 29 18058997493730100696", "21150785 3 10879994666586319912", "21403212 168 18201999924277733774", "21781055 127 18115604659895435564", "23522609 53 16879377621559433524", "23576562 1 13110094552486383417", "24771293 8 18187082832854461511", "306946 40 18201994388176243645", "3383291 50 18261116317949341083", "4093350 32 18272933774303657838", "4325135 7 11527952248595788506", "437795 83 16271649971493744089", "44389302 135 17603574211660664226", "5219985 9 16587743140265473452", "5385378 56 18261672571932670514", "54039377 194 15285635478828465030", "5470011 282 11386367037508616514", "6058803 2 17099768267315944791", "636775 72 18200878371263741881", "636775 8 11743542303508601813", "9962374 69 16733264659663834550", "999808 66 13334739028726677465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6346, 10, -1 }, { 3325, 10, -2 }, { 214, 10, -2 }, { 132, 10, -2 }, { 2496, 10, -2 }, { 28, 10, -2 }, { -16, 10, -2 }, { 97, 10, -1 }, { 1185, 10, -2 }, { -622, 10, -2 }, { 46, 10, -2 }, { 197, 10, -2 }, { 6, 10, -2 }, { 192, 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 { 1404156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 335, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 74, 13, 151, 111, 89, 128, 38, 127, 12, 143, 115, 116, 148, 86, 112, 24, 27, 130, 48, 78, 56, 81, 72, 1, 23, 76, 131, 135, 139, 2, 114, 105, 19, 66, 88, 42, 67, 80, 46, 68, 156, 108, 100, 93, 107, 35, 104, 54, 51, 147, 109, 65, 58, 157, 101, 50, 137, 98, 97, 87, 113, 31, 90, 9, 55, 133, 44, 134, 122, 118, 152, 26, 136, 28, 94, 70, 18, 142, 154, 117, 22, 5, 95, 141, 85, 155, 102, 39, 120, 69, 29, 145, 4, 6, 41, 45, 82, 17, 15, 62, 144, 119, 10, 149, 150, 8, 123, 103, 83, 92, 125, 61, 53, 7, 153, 91, 60, 132, 14, 59, 79, 146, 77, 20, 99, 36, 52, 30, 124, 73, 71, 96, 110, 47, 84, 37, 57, 49, 126, 129, 43, 140, 33, 64, 121, 34, 21, 138, 63, 40, 106, 75, 16, 32, 25, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 -0.58", "11 -0.23", "12 -0.42", "13 -0.03", "14 0.36", "15 0.14", "16 0.72", "17 -0.02", "18 0.08", "19 0.12", "2 -0.36", "20 0.08", "21 -0.15", "22 0.57", "23 0.45", "24 0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.08", "32 -0.15", "33 0.28", "34 0.28", "37 0.15", "38 0.06", "4 -0.36", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.36", "7 -0.42", "8 0.59", "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 { 78, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 8 11 12 13 15 rings", "6 1 2 18 20 24 25 rings", "6 17 28 29 30 31 32 rings", "6 18 19 20 21 26 27 rings", "6 7 10 13 15 16 23 rings" } } }, count { heavy-atom 34, 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 2 } } }