PC-Compounds ::= { { id { id cid 68947 }, 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 { cl, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21 }, aid2 { 21, 11, 49, 22, 5, 6, 12, 23, 9, 11, 17, 7, 13, 24, 8, 10, 25, 15, 18, 19, 10, 26, 27, 28, 29, 14, 30, 14, 31, 32, 16, 33, 34, 35, 36, 16, 21, 37, 38, 39, 40, 41, 20, 42, 43, 44, 45, 46, 22, 47, 48, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 14, bottom 5, below 30, parity counterclockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -41925, 10, -4 }, { 5251, 10, -3 }, { -49662, 10, -4 }, { 19931, 10, -4 }, { 28909, 10, -4 }, { 7062, 10, -4 }, { -1058, 10, -4 }, { -14778, 10, -4 }, { 21211, 10, -4 }, { 7666, 10, -4 }, { 40821, 10, -4 }, { 29491, 10, -4 }, { -1303, 10, -4 }, { 42842, 10, -4 }, { -22195, 10, -4 }, { -1486, 10, -3 }, { 33611, 10, -4 }, { -23393, 10, -4 }, { -12723, 10, -4 }, { -29933, 10, -4 }, { -33442, 10, -4 }, { -3878, 10, -3 }, { 16873, 10, -4 }, { 9758, 10, -4 }, { -343, 10, -3 }, { 19335, 10, -4 }, { 27164, 10, -4 }, { 9382, 10, -4 }, { 2388, 10, -4 }, { 38316, 10, -4 }, { 26072, 10, -4 }, { 30613, 10, -4 }, { 4178, 10, -4 }, { -2891, 10, -4 }, { 51029, 10, -4 }, { 45414, 10, -4 }, { -13551, 10, -4 }, { -20327, 10, -4 }, { 39908, 10, -4 }, { 253, 10, -2 }, { 39519, 10, -4 }, { -17598, 10, -4 }, { -31425, 10, -4 }, { -8744, 10, -4 }, { -22241, 10, -4 }, { -5848, 10, -4 }, { -22632, 10, -4 }, { -36147, 10, -4 }, { 59678, 10, -4 } }, y { { -21867, 10, -4 }, { 8427, 10, -4 }, { 4906, 10, -4 }, { -7511, 10, -4 }, { 4776, 10, -4 }, { -711, 10, -3 }, { 5717, 10, -4 }, { 6515, 10, -4 }, { 1728, 10, -3 }, { 18513, 10, -4 }, { 995, 10, -4 }, { -19294, 10, -4 }, { -19889, 10, -4 }, { -14062, 10, -4 }, { -6653, 10, -4 }, { -19038, 10, -4 }, { 6555, 10, -4 }, { 18764, 10, -4 }, { 8096, 10, -4 }, { 17149, 10, -4 }, { -7234, 10, -4 }, { 4964, 10, -4 }, { -7541, 10, -4 }, { -657, 10, -3 }, { 4625, 10, -4 }, { 16895, 10, -4 }, { 2632, 10, -3 }, { 21133, 10, -4 }, { 26994, 10, -4 }, { 2585, 10, -4 }, { -28141, 10, -4 }, { -22127, 10, -4 }, { -28532, 10, -4 }, { -21772, 10, -4 }, { -15976, 10, -4 }, { -19168, 10, -4 }, { -18751, 10, -4 }, { -28302, 10, -4 }, { 15476, 10, -4 }, { 7792, 10, -4 }, { -1943, 10, -4 }, { 28044, 10, -4 }, { 20184, 10, -4 }, { 18006, 10, -4 }, { 7013, 10, -4 }, { 765, 10, -4 }, { 16121, 10, -4 }, { 25924, 10, -4 }, { 4825, 10, -4 } }, z { { -5692, 10, -4 }, { -7107, 10, -4 }, { -14597, 10, -4 }, { -3413, 10, -4 }, { -958, 10, -4 }, { 4875, 10, -4 }, { 865, 10, -4 }, { 8522, 10, -4 }, { -5386, 10, -4 }, { 1852, 10, -4 }, { -9975, 10, -4 }, { -1775, 10, -4 }, { 3044, 10, -4 }, { -7376, 10, -4 }, { 5305, 10, -4 }, { 10087, 10, -4 }, { 13706, 10, -4 }, { 4378, 10, -4 }, { 23818, 10, -4 }, { -9177, 10, -4 }, { -2125, 10, -4 }, { -8869, 10, -4 }, { -14012, 10, -4 }, { 15472, 10, -4 }, { -9836, 10, -4 }, { -16197, 10, -4 }, { -3622, 10, -4 }, { 12341, 10, -4 }, { -2636, 10, -4 }, { -2054, 10, -3 }, { -7242, 10, -4 }, { 8749, 10, -4 }, { 6977, 10, -4 }, { -7658, 10, -4 }, { -348, 10, -4 }, { -16724, 10, -4 }, { 20956, 10, -4 }, { 811, 10, -3 }, { 14676, 10, -4 }, { 20699, 10, -4 }, { 17265, 10, -4 }, { 4633, 10, -4 }, { 11768, 10, -4 }, { 26277, 10, -4 }, { 29165, 10, -4 }, { 28101, 10, -4 }, { -1726, 10, -3 }, { -11277, 10, -4 }, { -12602, 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 "00010D5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 739714, 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 { 35636, 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 { "10366900 7 17989490736361274880", "10498660 4 18334018293745557884", "10863032 1 18340764853843153475", "11315181 36 18201726154630458144", "11370993 70 18335975449875134238", "12011746 2 18412547613446011196", "12236239 1 17917156005163560225", "12403259 226 18411696625341984297", "12403259 415 18338515343305397281", "12553582 1 18266198179077454008", "12592029 89 17968374555283144859", "12596599 1 17915757387354164254", "12670546 177 18410853252747243175", "13140716 1 18193567670382287298", "13224815 77 18202284710194006314", "14790565 3 17835528115894622985", "15163728 17 15720781421794164679", "15196674 1 18409733941467912238", "15209294 21 11314317139265963047", "15238133 3 14707208790733337030", "15375358 24 18334577945375111760", "16752209 62 18334852861335621938", "16945 1 18338242681469378050", "17349148 13 18410005555136336426", "17492 89 18412826875972317223", "18186145 218 18411419484050286563", "192875 21 18340478968014125336", "19784866 170 9655585122879408335", "19862831 5 18408324362970782410", "200 152 17775286062432882661", "20645477 70 18272092652329503038", "20775438 99 16979226622126349431", "20871999 31 18410015420365121812", "21069387 34 18131355167767774308", "21637258 2 15913031145959103357", "221357 26 18411131459717922223", "221490 88 18338801233450231911", "22393880 68 18336823096025652182", "22907989 373 17605297231399350301", "23402539 116 18335695070072925279", "23402655 69 18410293588237925317", "23493267 7 16950863409352848696", "23557571 272 18131078168284311439", "23559900 14 18342171198246019688", "25 1 18115587041775952627", "2748010 2 18338529589864775458", "2838139 119 15937507301201059975", "296302 2 17749111092969768556", "312423 11 17060071362378703656", "3286 77 17417522506964565346", "3323516 105 18411974797857784623", "4028521 119 18334013886834864031", "4280585 95 17407687212019648958", "463206 1 17844238747541310399", "5104073 3 18411143511259122162", "7097593 13 11742189834294483532", "9709674 26 18337110180208584523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44288, 10, -2 }, { 902, 10, -2 }, { 23, 10, -1 }, { 135, 10, -2 }, { 212, 10, -2 }, { 47, 10, -2 }, { -51, 10, -2 }, { 84, 10, -2 }, { 399, 10, -2 }, { -71, 10, -2 }, { 4, 10, -2 }, { -5, 10, -1 }, { -31, 10, -2 }, { 26, 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 { 942061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2489, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.14", "11 0.28", "15 -0.28", "16 0.14", "2 -0.68", "20 0.06", "21 0.15", "22 0.49", "3 -0.57", "49 0.4", "8 0.14" } }, { 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 { 18, 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "5 4 5 11 12 14 rings", "6 4 5 6 7 9 10 rings", "6 6 7 8 13 15 16 rings", "6 8 15 18 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }