PC-Compounds ::= { { id { id cid 68942 }, 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 }, element { f, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 18, 5, 6, 5, 6, 9, 19, 7, 8, 8, 10, 11, 12, 13, 14, 20, 15, 21, 16, 22, 17, 23, 15, 24, 25, 18, 26, 18, 27 }, order { single, double, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -515, 10, -2 }, { 5133, 10, -4 }, { 475, 10, -3 }, { -421, 10, -4 }, { 7975, 10, -4 }, { 7778, 10, -4 }, { 20404, 10, -4 }, { 20289, 10, -4 }, { -13935, 10, -4 }, { 31066, 10, -4 }, { 30831, 10, -4 }, { -24813, 10, -4 }, { -15811, 10, -4 }, { 41836, 10, -4 }, { 4172, 10, -3 }, { -37489, 10, -4 }, { -28487, 10, -4 }, { -39326, 10, -4 }, { -814, 10, -4 }, { 31173, 10, -4 }, { 30759, 10, -4 }, { -23513, 10, -4 }, { -7591, 10, -4 }, { 50422, 10, -4 }, { 50218, 10, -4 }, { -4593, 10, -3 }, { -29917, 10, -4 } }, y { { 3024, 10, -4 }, { 21469, 10, -4 }, { -249, 10, -2 }, { -2405, 10, -4 }, { 10155, 10, -4 }, { -13219, 10, -4 }, { 6407, 10, -4 }, { -7194, 10, -4 }, { -976, 10, -4 }, { 14492, 10, -4 }, { -13295, 10, -4 }, { -7858, 10, -4 }, { 7263, 10, -4 }, { 8486, 10, -4 }, { -5276, 10, -4 }, { -651, 10, -3 }, { 8611, 10, -4 }, { 1725, 10, -4 }, { -4593, 10, -4 }, { 25092, 10, -4 }, { -23879, 10, -4 }, { -14318, 10, -4 }, { 12618, 10, -4 }, { 14501, 10, -4 }, { -9696, 10, -4 }, { -11872, 10, -4 }, { 14984, 10, -4 } }, z { { -11768, 10, -4 }, { 12711, 10, -4 }, { 2614, 10, -4 }, { 11047, 10, -4 }, { 9256, 10, -4 }, { 4168, 10, -4 }, { 2475, 10, -4 }, { -485, 10, -4 }, { 5009, 10, -4 }, { -954, 10, -4 }, { -6999, 10, -4 }, { 10437, 10, -4 }, { -6117, 10, -4 }, { -7531, 10, -4 }, { -10524, 10, -4 }, { 4773, 10, -4 }, { -11778, 10, -4 }, { -6334, 10, -4 }, { 21783, 10, -4 }, { 1311, 10, -4 }, { -9341, 10, -4 }, { 19082, 10, -4 }, { -1078, 10, -3 }, { -10398, 10, -4 }, { -1566, 10, -3 }, { 9008, 10, -4 }, { -20455, 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 "00010D4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 480721, 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 { 30527, 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 { "10498660 4 17458335326125671885", "10646746 165 17240481407727991724", "11471102 20 18342179977185325376", "11640471 11 14562807729533927989", "12236239 1 16845580815848894659", "12670546 177 18341894125252117623", "12730499 353 18187650176591023315", "13583140 156 17241054318095954536", "14576447 43 17704348892134268206", "15210252 30 18041276582393740333", "15219456 202 18259988175715518003", "16752209 62 16629674038619520257", "16945 1 18262520265021015866", "1813 80 16558760004993406092", "18186145 218 18336275578147967096", "19422 9 17346325877232422747", "19862831 5 18060137626530859961", "200 152 18060425685919191142", "20361792 2 17275379889387152153", "20645477 70 18343023263564483062", "21637258 2 15339118996757243068", "221357 26 18342452626210471461", "23114952 82 18044091254871826199", "23227448 37 17900552473293263444", "23402539 116 17386001814608569366", "23402655 69 18412829083542276396", "23493267 7 17385728014516793131", "23557571 272 17459203987587812355", "23559900 14 17967816029309737130", "25 1 18409168792169501619", "2748010 2 17840317945258687168", "2838139 119 17024603402579765676", "2871803 45 18412545383788454060", "296302 2 13262397769594910525", "3060560 45 18411410717900891718", "3323516 105 18341613758424233683", "3472631 163 16226048898988143959", "4028521 119 17676483934918694357", "42 15 12751239211898947813", "465052 167 16916785249452231391", "474 4 14057010428973364102", "4990 188 18413952788710307319", "77492 1 16845302643506881923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35142, 10, -2 }, { 817, 10, -2 }, { 17, 10, -1 }, { 12, 10, -1 }, { 312, 10, -2 }, { 28, 10, -2 }, { 1, 10, -2 }, { -73, 10, -2 }, { -373, 10, -2 }, { -86, 10, -2 }, { 24, 10, -2 }, { 36, 10, -2 }, { -22, 10, -2 }, { 81, 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 { 790675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1869, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 0.27", "5 0.42", "6 0.42", "7 0.09", "8 0.09", "9 -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 { 12, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 anion", "5 4 5 6 7 8 rings", "6 7 8 10 11 14 15 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }