PC-Compounds ::= { { id { id cid 1458306 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 21, 22, 13, 23, 27, 30, 9, 11, 13, 19, 22, 22, 23, 46, 9, 10, 31, 32, 33, 34, 11, 12, 14, 15, 35, 16, 17, 36, 17, 19, 18, 37, 38, 39, 20, 40, 41, 21, 42, 43, 44, 45, 24, 25, 26, 27, 47, 28, 48, 29, 29, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 17469, 10, -4 }, { -55775, 10, -4 }, { 30437, 10, -4 }, { 76932, 10, -4 }, { -54794, 10, -4 }, { 8939, 10, -4 }, { 32814, 10, -4 }, { -50489, 10, -4 }, { -61233, 10, -4 }, { -38332, 10, -4 }, { -41145, 10, -4 }, { -25549, 10, -4 }, { -61116, 10, -4 }, { -31146, 10, -4 }, { -1544, 10, -3 }, { -75865, 10, -4 }, { -18225, 10, -4 }, { -81733, 10, -4 }, { -2086, 10, -4 }, { -96467, 10, -4 }, { 521, 10, -4 }, { 19798, 10, -4 }, { 37314, 10, -4 }, { 52084, 10, -4 }, { 57488, 10, -4 }, { 59886, 10, -4 }, { 71343, 10, -4 }, { 7374, 10, -3 }, { 79468, 10, -4 }, { 9116, 10, -3 }, { -49192, 10, -4 }, { -52962, 10, -4 }, { -65621, 10, -4 }, { -69314, 10, -4 }, { -23763, 10, -4 }, { -32941, 10, -4 }, { -77205, 10, -4 }, { -80996, 10, -4 }, { -10415, 10, -4 }, { -76258, 10, -4 }, { -80605, 10, -4 }, { -100264, 10, -4 }, { -102416, 10, -4 }, { -97961, 10, -4 }, { -6269, 10, -4 }, { 39533, 10, -4 }, { 51268, 10, -4 }, { 55849, 10, -4 }, { 8006, 10, -3 }, { 90288, 10, -4 }, { 93876, 10, -4 }, { 9593, 10, -3 }, { 94858, 10, -4 } }, y { { 33737, 10, -4 }, { -22093, 10, -4 }, { -10951, 10, -4 }, { -26567, 10, -4 }, { -1164, 10, -4 }, { 9355, 10, -4 }, { 12485, 10, -4 }, { 20612, 10, -4 }, { 10038, 10, -4 }, { 14416, 10, -4 }, { 1938, 10, -4 }, { 19778, 10, -4 }, { -12751, 10, -4 }, { -5463, 10, -4 }, { 12401, 10, -4 }, { -13478, 10, -4 }, { -129, 10, -4 }, { -26506, 10, -4 }, { 17659, 10, -4 }, { -28134, 10, -4 }, { 31183, 10, -4 }, { 16741, 10, -4 }, { -814, 10, -4 }, { -2539, 10, -4 }, { -13869, 10, -4 }, { 7254, 10, -4 }, { -15481, 10, -4 }, { 564, 10, -3 }, { -5727, 10, -4 }, { -27573, 10, -4 }, { 22202, 10, -4 }, { 30106, 10, -4 }, { 6286, 10, -4 }, { 14086, 10, -4 }, { 29437, 10, -4 }, { -15165, 10, -4 }, { -12847, 10, -4 }, { -5015, 10, -4 }, { -5937, 10, -4 }, { -35036, 10, -4 }, { -271, 10, -2 }, { -37628, 10, -4 }, { -20037, 10, -4 }, { -28064, 10, -4 }, { 39597, 10, -4 }, { 20093, 10, -4 }, { -21503, 10, -4 }, { 16045, 10, -4 }, { 13194, 10, -4 }, { -6352, 10, -4 }, { -3699, 10, -3 }, { -19527, 10, -4 }, { -28125, 10, -4 } }, z { { 2304, 10, -4 }, { 8229, 10, -4 }, { 1343, 10, -4 }, { -925, 10, -3 }, { -2049, 10, -4 }, { 1307, 10, -4 }, { 2145, 10, -4 }, { -11986, 10, -4 }, { -9227, 10, -4 }, { -5915, 10, -4 }, { -314, 10, -4 }, { -5525, 10, -4 }, { 2249, 10, -4 }, { 5822, 10, -4 }, { 627, 10, -4 }, { -929, 10, -4 }, { 6257, 10, -4 }, { 42, 10, -2 }, { 1203, 10, -4 }, { 733, 10, -4 }, { 1688, 10, -4 }, { 1874, 10, -4 }, { 1872, 10, -4 }, { 1959, 10, -4 }, { -3747, 10, -4 }, { 7734, 10, -4 }, { -3675, 10, -4 }, { 7808, 10, -4 }, { 2104, 10, -4 }, { -8839, 10, -4 }, { -22736, 10, -4 }, { -7137, 10, -4 }, { -18538, 10, -4 }, { -3036, 10, -4 }, { -1015, 10, -3 }, { 10284, 10, -4 }, { -11782, 10, -4 }, { 3759, 10, -4 }, { 11122, 10, -4 }, { -2, 10, -4 }, { 15098, 10, -4 }, { 4636, 10, -4 }, { 5077, 10, -4 }, { -10111, 10, -4 }, { 1848, 10, -4 }, { 2112, 10, -4 }, { -8333, 10, -4 }, { 12641, 10, -4 }, { 12392, 10, -4 }, { 2525, 10, -4 }, { -13719, 10, -4 }, { -14537, 10, -4 }, { 1456, 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 "0016408200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897479, 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 { 45758, 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 12103575199499506655", "10411042 1 18411702088393217968", "10740516 88 18271257036251207806", "11408170 108 18270680987401783887", "11409948 8 18270108146027501712", "11411753 3 18337934767192139853", "11607047 74 18191590968215970412", "11963148 33 18337102372607698822", "12516196 113 18342171155502432272", "13248334 5 18051131689913420304", "13668630 136 18409446973191074180", "13673619 4 18187363255416731965", "13685833 64 18412825793850814568", "14178184 131 18131064995804874719", "14931854 50 17822006480429462386", "15183329 4 16008750191271553020", "15351339 4 17822282453474206275", "15419008 91 18263902428806374484", "15510794 2 18413666898575755542", "15510800 12 18411426110984838471", "15773216 30 18192719066856034988", "16067689 302 18340487867651209772", "16067689 68 18201453480416582947", "18335252 98 18342455955331962496", "18603816 31 17560514136492830847", "18643901 69 18113054944402630047", "2026 5 18412544297478999367", "20721686 124 12035715510724144752", "20982279 24 17822867506574524947", "21130935 74 18271526395324707450", "21267235 1 18408322216056905185", "21682296 61 18409732898323628833", "22149856 69 18130514046348267744", "23523787 8 15574719110178733728", "23559900 14 18410283744237121857", "23569943 247 17832989348320909290", "255183 451 18260830444483066101", "2851757 41 18337116752231994075", "3004659 81 18040714754064514400", "3383291 50 18335700576517047907", "3627633 1 18339080363718983064", "437815 12 18410290302630862672", "439807 62 18261394494242714711", "4461854 278 17846782948290787774", "44880568 143 18041559148877596396", "504843 32 13190642541656393400", "5104073 3 11527680704095579077", "54039377 194 18412266151095927935", "5718773 13 18411138051806931919", "57527295 17 17677043539219712809", "58083652 198 16056581154308261600", "5937810 71 11819259042020618447", "6138700 20 18409448059728031841", "636775 8 18340775845519305654", "9953998 17 12247678275535557043", "9962374 69 18268984470280324991", "999808 66 18411138039391496063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 3007, 10, -2 }, { 357, 10, -2 }, { 87, 10, -2 }, { 596, 10, -2 }, { 8, 10, -2 }, { -8, 10, -2 }, { -341, 10, -1 }, { -236, 10, -2 }, { -125, 10, -2 }, { -33, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 343, 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 { 1268311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3277, 10, -1 } } } } }, 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 { 1, 40, 92, 89, 76, 45, 37, 3, 80, 75, 69, 4, 52, 47, 71, 42, 60, 67, 44, 39, 12, 59, 17, 84, 58, 74, 93, 77, 33, 96, 50, 21, 9, 28, 82, 54, 91, 73, 61, 27, 78, 66, 11, 55, 68, 43, 31, 63, 53, 2, 57, 62, 70, 16, 90, 83, 79, 36, 94, 85, 35, 6, 30, 13, 64, 41, 86, 18, 65, 81, 56, 5, 7, 72, 15, 88, 49, 34, 26, 22, 46, 48, 14, 51, 87, 20, 19, 38, 8, 32, 95, 23, 29, 10, 25, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 0.57", "14 -0.15", "15 0.05", "16 0.06", "17 -0.15", "19 0.17", "2 -0.57", "21 -0.11", "22 0.44", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "6 -0.57", "7 -0.49", "8 0.14", "9 0.3" } }, { 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 { 86, 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 { "9", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 19 21 22 rings", "5 5 8 9 10 11 rings", "6 10 11 12 14 15 17 rings", "6 24 25 26 27 28 29 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 3 } } }