PC-Compounds ::= { { id { id cid 25533881 }, 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 }, element { s, s, o, n, n, 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, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 14, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 13, 18, 21, 16, 11, 13, 13, 16, 32, 7, 8, 12, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 15, 16, 35, 36, 17, 33, 34, 18, 37, 38, 19, 20, 39, 21, 40, 41 }, order { single, single, single, single, double, single, double, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 22, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -12974, 10, -4 }, { 27145, 10, -4 }, { 10109, 10, -4 }, { -15285, 10, -4 }, { 6244, 10, -4 }, { -50717, 10, -4 }, { -52207, 10, -4 }, { -401, 10, -2 }, { -39048, 10, -4 }, { -28026, 10, -4 }, { -27466, 10, -4 }, { -64137, 10, -4 }, { -6873, 10, -4 }, { 28246, 10, -4 }, { 39069, 10, -4 }, { 13991, 10, -4 }, { 37613, 10, -4 }, { 39512, 10, -4 }, { 50301, 10, -4 }, { 4839, 10, -3 }, { 36214, 10, -4 }, { -47412, 10, -4 }, { -55398, 10, -4 }, { -60038, 10, -4 }, { -37478, 10, -4 }, { -44204, 10, -4 }, { -39815, 10, -4 }, { -37362, 10, -4 }, { -6805, 10, -3 }, { -63128, 10, -4 }, { -71549, 10, -4 }, { 10822, 10, -4 }, { 48916, 10, -4 }, { 3869, 10, -3 }, { 29501, 10, -4 }, { 29678, 10, -4 }, { 27967, 10, -4 }, { 45246, 10, -4 }, { 59173, 10, -4 }, { 5558, 10, -3 }, { 32209, 10, -4 } }, y { { 9251, 10, -4 }, { 17415, 10, -4 }, { -2896, 10, -3 }, { -12803, 10, -4 }, { -8248, 10, -4 }, { 10243, 10, -4 }, { -5148, 10, -4 }, { 14408, 10, -4 }, { -12038, 10, -4 }, { 5733, 10, -4 }, { -6346, 10, -4 }, { 1684, 10, -3 }, { -5505, 10, -4 }, { -19134, 10, -4 }, { -19262, 10, -4 }, { -19463, 10, -4 }, { -8236, 10, -4 }, { 5815, 10, -4 }, { 11082, 10, -4 }, { 24822, 10, -4 }, { 29534, 10, -4 }, { 13769, 10, -4 }, { -8926, 10, -4 }, { -7899, 10, -4 }, { 24957, 10, -4 }, { 13364, 10, -4 }, { -22813, 10, -4 }, { -10626, 10, -4 }, { 13544, 10, -4 }, { 2774, 10, -3 }, { 14348, 10, -4 }, { -1108, 10, -4 }, { -18664, 10, -4 }, { -28937, 10, -4 }, { -27896, 10, -4 }, { -10381, 10, -4 }, { -9281, 10, -4 }, { -9928, 10, -4 }, { 5406, 10, -4 }, { 30941, 10, -4 }, { 39512, 10, -4 } }, z { { -11933, 10, -4 }, { 8885, 10, -4 }, { 2198, 10, -4 }, { 148, 10, -3 }, { -8379, 10, -4 }, { 4485, 10, -4 }, { 5203, 10, -4 }, { -5994, 10, -4 }, { 9257, 10, -4 }, { -4815, 10, -4 }, { 1843, 10, -4 }, { 1382, 10, -4 }, { -5538, 10, -4 }, { -9794, 10, -4 }, { 1049, 10, -4 }, { -4555, 10, -4 }, { 11646, 10, -4 }, { 6487, 10, -4 }, { -267, 10, -4 }, { -3516, 10, -4 }, { 878, 10, -4 }, { 14356, 10, -4 }, { -4604, 10, -4 }, { 12368, 10, -4 }, { -4565, 10, -4 }, { -16119, 10, -4 }, { 7437, 10, -4 }, { 2, 10, 0 }, { -8302, 10, -4 }, { 1108, 10, -4 }, { 9047, 10, -4 }, { -13989, 10, -4 }, { -3738, 10, -4 }, { 6215, 10, -4 }, { -1627, 10, -3 }, { -16232, 10, -4 }, { 16761, 10, -4 }, { 19361, 10, -4 }, { -2769, 10, -4 }, { -8805, 10, -4 }, { -232, 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 "01859DB900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 253655, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2544, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11045977 3 18334580113885456763", "11595378 159 16515676706815591173", "12403259 415 18113897109277995047", "12616971 3 18059282189078117879", "12633257 1 18187910786389672514", "12925494 130 18266453209883455737", "13402501 40 18408040715067739024", "13878862 14 18267282288583631621", "14251764 38 18270122297185436929", "14251764 75 18193560201835800268", "14341114 176 18334298651698650585", "151778 21 18338513166142314232", "15342168 16 18342455962814056430", "15348495 7 18260553311944696779", "16760501 71 18410860966893790657", "17349148 13 13912327858775188057", "17810953 82 18412824694608302984", "17844677 252 18270407079317879619", "1813 80 16298386872580471653", "18785283 64 18408039615640487892", "19784866 170 18335140912186785461", "20465049 17 18411429427664487572", "21033650 10 14332864685000280203", "21315764 268 18189331286714446021", "21315764 371 15792009034328714688", "21365058 113 17985287187618452038", "21792934 111 18113910321832397113", "21859007 373 17169256058773881853", "23227448 37 18342453785345200423", "23559900 14 18266460910205533302", "2637199 183 18339928242281504756", "3411729 13 18408604786308240060", "34797466 226 17989216936491232639", "397830 11 18335717052723017755", "474 4 18342174462294518546", "49207404 50 18334858359247026042", "5104073 3 18261967280008887195", "633830 44 18412538808410159262", "7808743 9 18049160261907166532", "8272917 22 18342458127920594124", "960060 61 10807933795203528274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42404, 10, -2 }, { 138, 10, -1 }, { 3, 10, 0 }, { 103, 10, -2 }, { 976, 10, -2 }, { 14, 10, -2 }, { 2, 10, -2 }, { 731, 10, -2 }, { -244, 10, -2 }, { -347, 10, -2 }, { 9, 10, -2 }, { -12, 10, -2 }, { -4, 10, -2 }, { 59, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 862757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2486, 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 { 3, 11, 105, 42, 109, 7, 83, 205, 162, 185, 170, 92, 23, 49, 63, 173, 139, 82, 91, 166, 157, 123, 135, 186, 168, 180, 110, 171, 72, 98, 52, 163, 156, 177, 13, 179, 193, 65, 64, 122, 158, 146, 94, 116, 137, 2, 10, 38, 189, 6, 145, 113, 20, 104, 119, 143, 160, 97, 155, 73, 114, 78, 16, 101, 181, 68, 167, 136, 191, 24, 48, 80, 112, 120, 203, 70, 154, 85, 204, 66, 132, 175, 59, 121, 147, 176, 196, 188, 1, 15, 76, 46, 198, 151, 88, 96, 161, 144, 31, 127, 201, 75, 50, 187, 118, 102, 39, 45, 149, 89, 134, 90, 131, 81, 182, 43, 99, 138, 14, 199, 12, 197, 195, 93, 27, 95, 5, 140, 174, 148, 86, 107, 40, 106, 26, 8, 152, 55, 141, 61, 129, 69, 19, 17, 44, 153, 142, 71, 165, 125, 77, 62, 35, 21, 74, 33, 200, 54, 164, 150, 169, 100, 206, 60, 130, 172, 103, 159, 32, 124, 178, 28, 184, 53, 87, 183, 133, 194, 111, 34, 18, 58, 117, 108, 202, 51, 25, 67, 4, 36, 47, 22, 128, 126, 37, 9, 56, 29, 30, 57, 79, 41, 190, 84, 192, 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 { "21", "1 -0.08", "10 -0.14", "11 0.05", "13 0.44", "14 0.06", "16 0.57", "17 0.18", "18 -0.14", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.11", "3 -0.57", "32 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.49", "8 0.18", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 13 rings", "5 2 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }