PC-Compounds ::= { { id { id cid 5319731 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 24, 24, 24 }, aid2 { 10, 11, 15, 24, 14, 29, 13, 18, 33, 21, 34, 22, 35, 23, 36, 10, 13, 15, 16, 12, 14, 19, 20, 14, 17, 18, 25, 18, 26, 22, 27, 21, 28, 23, 23, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, double, single, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -2597, 10, -4 }, { -449, 10, -2 }, { 5981, 10, -4 }, { -21828, 10, -4 }, { -43635, 10, -4 }, { 46873, 10, -4 }, { 45929, 10, -4 }, { 60199, 10, -4 }, { -23461, 10, -4 }, { -16295, 10, -4 }, { 4408, 10, -4 }, { 19018, 10, -4 }, { -16082, 10, -4 }, { -1291, 10, -4 }, { -37428, 10, -4 }, { -23062, 10, -4 }, { -44173, 10, -4 }, { -37007, 10, -4 }, { 25701, 10, -4 }, { 26176, 10, -4 }, { 40005, 10, -4 }, { 3953, 10, -3 }, { 46683, 10, -4 }, { -48748, 10, -4 }, { -17501, 10, -4 }, { -55045, 10, -4 }, { 202, 10, -2 }, { 21046, 10, -4 }, { 15474, 10, -4 }, { -5272, 10, -3 }, { -40239, 10, -4 }, { -56607, 10, -4 }, { -53205, 10, -4 }, { 56302, 10, -4 }, { 55286, 10, -4 }, { 62805, 10, -4 } }, y { { -9615, 10, -4 }, { 13843, 10, -4 }, { 26103, 10, -4 }, { 2613, 10, -3 }, { -33444, 10, -4 }, { -5315, 10, -4 }, { -81, 10, -3 }, { -4831, 10, -4 }, { 2694, 10, -4 }, { -9194, 10, -4 }, { 232, 10, -3 }, { 449, 10, -4 }, { 15384, 10, -4 }, { 14444, 10, -4 }, { 2513, 10, -4 }, { -21362, 10, -4 }, { -9669, 10, -4 }, { -21584, 10, -4 }, { 702, 10, -4 }, { -1576, 10, -4 }, { -3349, 10, -4 }, { -107, 10, -3 }, { -3096, 10, -4 }, { 20331, 10, -4 }, { -30657, 10, -4 }, { -9835, 10, -4 }, { 227, 10, -3 }, { -1791, 10, -4 }, { 24116, 10, -4 }, { 30204, 10, -4 }, { 21589, 10, -4 }, { 14562, 10, -4 }, { -31743, 10, -4 }, { -6352, 10, -4 }, { 1414, 10, -4 }, { -8027, 10, -4 } }, z { { 227, 10, -4 }, { -2764, 10, -4 }, { -2849, 10, -4 }, { -3367, 10, -4 }, { 1343, 10, -4 }, { -23027, 10, -4 }, { 24645, 10, -4 }, { 1249, 10, -4 }, { -1304, 10, -4 }, { -114, 10, -4 }, { -529, 10, -4 }, { -63, 10, -4 }, { -2248, 10, -4 }, { -179, 10, -3 }, { -1611, 10, -4 }, { 774, 10, -4 }, { -714, 10, -4 }, { 475, 10, -4 }, { 1218, 10, -3 }, { -11867, 10, -4 }, { -11427, 10, -4 }, { 12621, 10, -4 }, { 818, 10, -4 }, { 9341, 10, -4 }, { 1699, 10, -4 }, { -96, 10, -3 }, { 21434, 10, -4 }, { -21458, 10, -4 }, { -2446, 10, -4 }, { 6827, 10, -4 }, { 16113, 10, -4 }, { 14315, 10, -4 }, { 98, 10, -3 }, { -2086, 10, -3 }, { 23317, 10, -4 }, { 10039, 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 "00512C3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837921, 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 { 55871, 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 { "10062212 137 18113900476843733803", "10319926 262 18270098155616865154", "10369192 42 17628622353235539056", "10411042 1 18193839482337111787", "11045977 3 18060410318072993664", "11370993 144 17060350595181966955", "11545043 162 18131353028879582554", "11552529 35 14547872079229838639", "11796584 16 18342179908846397534", "12236239 1 17603867784900376190", "12390115 104 17983867683610701721", "12403259 415 17775286084139938234", "12553582 1 18334860536784824083", "12616971 3 17240203214190691038", "12633257 1 18408325475673475181", "12788726 201 18041563516278853184", "13140716 1 18338516447602641793", "13540713 5 18192164896004988525", "13544592 145 17988650644588979286", "13583140 156 15410316871296521879", "13675066 3 17846497062434501099", "13760787 5 16805322197365923526", "14386348 63 17989489610937418286", "14573314 32 17704075066441537832", "15042514 8 18408608067752762611", "15196674 1 18337673117271881221", "15537594 2 17967535640342353435", "15788980 27 16732698337638625397", "16752209 62 18333448759280509986", "17349148 13 17313380111192315290", "17804303 29 18411980282320284873", "17844677 252 18341336685783700952", "18681886 176 18334297608991872838", "200 152 16298100965318758708", "20600515 1 18341041960844126712", "20691752 17 17240757449492497092", "21033648 29 17417800751503520522", "21065201 7 18341613694242577158", "21267235 1 18335707182529832091", "2297311 6 18412552019723903454", "23175994 123 17346604088329394441", "23366157 5 17752768201545859485", "23402539 116 18409443682998212422", "23557571 272 18273217495088477118", "23559900 14 18271250417800822646", "25147074 1 18189066441972561197", "2838139 119 15194455109919987169", "3004659 81 18040712610332281182", "312423 11 18043259131107474085", "335352 9 18409164442401462943", "474 4 16806463585632016916", "5104073 3 18411135882896336809", "573450 72 18187357731608403586", "602551 16 18411131446543071266", "67856867 119 18115028631941203980", "6823239 73 18272092716901750608", "77492 1 17530684282318282692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44695, 10, -2 }, { 1191, 10, -2 }, { 243, 10, -2 }, { 128, 10, -2 }, { 648, 10, -2 }, { 21, 10, -2 }, { -17, 10, -2 }, { 247, 10, -2 }, { -1, 10, 0 }, { -468, 10, -2 }, { -1, 10, -2 }, { 241, 10, -2 }, { 3, 10, -2 }, { 14, 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 { 996632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 237, 10, 0 } } } } }, 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 { "33", "1 -0.16", "10 0.08", "11 0.05", "12 0.03", "13 0.47", "14 0.09", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.08", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "33 0.45", "34 0.45", "35 0.45", "36 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.53", "8 -0.53", "9 0.09" } }, { 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 { 2, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 9 10 11 13 14 rings", "6 12 19 20 21 22 23 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 24, 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 218 } } }