PC-Compounds ::= { { id { id cid 11313837 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13 }, aid2 { 7, 8, 11, 10, 13, 28, 12, 13, 5, 6, 9, 14, 7, 15, 16, 8, 17, 18, 19, 20, 21, 22, 10, 23, 24, 12, 25, 26, 27, 29, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -31642, 10, -4 }, { 27873, 10, -4 }, { 36472, 10, -4 }, { -4837, 10, -4 }, { -17017, 10, -4 }, { -7122, 10, -4 }, { -29967, 10, -4 }, { -20398, 10, -4 }, { 7917, 10, -4 }, { 20005, 10, -4 }, { -44303, 10, -4 }, { 2524, 10, -3 }, { 37778, 10, -4 }, { -3871, 10, -4 }, { -15884, 10, -4 }, { -17698, 10, -4 }, { -7096, 10, -4 }, { 892, 10, -4 }, { -3835, 10, -3 }, { -29968, 10, -4 }, { -19923, 10, -4 }, { -21766, 10, -4 }, { 6978, 10, -4 }, { 9445, 10, -4 }, { -45799, 10, -4 }, { -44762, 10, -4 }, { -52734, 10, -4 }, { 26765, 10, -4 }, { 21713, 10, -4 }, { 45568, 10, -4 } }, y { { 4095, 10, -4 }, { -419, 10, -4 }, { 7662, 10, -4 }, { -6697, 10, -4 }, { -15691, 10, -4 }, { 6948, 10, -4 }, { -8769, 10, -4 }, { 13121, 10, -4 }, { -13248, 10, -4 }, { -4656, 10, -4 }, { 10342, 10, -4 }, { 264, 10, -4 }, { 7049, 10, -4 }, { -5124, 10, -4 }, { -25061, 10, -4 }, { -18385, 10, -4 }, { 5898, 10, -4 }, { 13974, 10, -4 }, { -15406, 10, -4 }, { -7402, 10, -4 }, { 15575, 10, -4 }, { 22546, 10, -4 }, { -15364, 10, -4 }, { -22909, 10, -4 }, { 19694, 10, -4 }, { 12543, 10, -4 }, { 3826, 10, -4 }, { -231, 10, -3 }, { -999, 10, -4 }, { 1173, 10, -3 } }, z { { -2779, 10, -4 }, { -10631, 10, -4 }, { 8182, 10, -4 }, { 2176, 10, -4 }, { -186, 10, -4 }, { -4414, 10, -4 }, { 4115, 10, -4 }, { 33, 10, -4 }, { -3051, 10, -4 }, { -534, 10, -4 }, { 1049, 10, -4 }, { 10923, 10, -4 }, { -4884, 10, -4 }, { 13012, 10, -4 }, { 5397, 10, -4 }, { -10809, 10, -4 }, { -15345, 10, -4 }, { -1873, 10, -4 }, { 167, 10, -3 }, { 15011, 10, -4 }, { 10726, 10, -4 }, { -5409, 10, -4 }, { -13781, 10, -4 }, { 1925, 10, -4 }, { -446, 10, -3 }, { 11776, 10, -4 }, { -15, 10, -2 }, { -20509, 10, -4 }, { 21055, 10, -4 }, { -10732, 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 "00ACA2AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 107112, 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 { 25371, 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 { "10608611 8 18342174449198574488", "11031198 65 17775286045316395150", "11132069 177 18408322189770026229", "11543360 7 16056584474623636765", "12251169 10 17821726135081650876", "12932764 1 17917709123530795310", "13214271 11 18410854395372086855", "13764800 53 18410862061645902867", "14144814 61 18186801378671780402", "14325111 11 18410011018023571838", "14897335 6 18410006611587768127", "15219456 202 18272094872257921534", "15669948 3 18336823194773229687", "15775835 57 18259983773358176376", "177051 138 8718825388058543249", "17846911 113 18410849945643497849", "18186145 218 17274829068616475546", "20279233 1 17989205953816692742", "20528008 55 18412823569157644077", "20645477 70 16988570052409891510", "20711983 171 18408041836048798766", "20767249 442 18410290298292989288", "22485316 2 9079117743626089428", "23048698 100 16877661262196280128", "23402539 116 18201709678903704804", "23402655 69 16917069949369242488", "23557571 272 18201168753231672463", "23559900 14 18341054034381830406", "449060 62 18339928121304963207", "474 4 16662344033711178180", "6333449 129 18341890818438444599", "7364860 26 18196087746801933746", "8030462 33 13326856642941885702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25259, 10, -2 }, { 754, 10, -2 }, { 141, 10, -2 }, { 87, 10, -2 }, { 4, 10, -1 }, { 21, 10, -2 }, { 6, 10, -2 }, { -272, 10, -2 }, { 39, 10, -2 }, { 8, 10, -1 }, { -3, 10, -2 }, { -6, 10, -1 }, { -3, 10, -2 }, { 15, 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 { 518641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1446, 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 "2012.02.08" }, value ivec { 1, 18, 12, 15, 13, 3, 9, 11, 8, 6, 10, 16, 4, 2, 5, 17, 14, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.81", "10 -0.33", "11 0.27", "12 0.08", "13 0.04", "2 0.03", "28 0.27", "29 0.15", "3 -0.57", "30 0.15", "7 0.27", "8 0.27", "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 { 32, 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 1 cation", "1 2 donor", "3 2 3 13 cation", "5 2 3 10 12 13 rings", "6 1 4 5 6 7 8 rings" } } }, count { heavy-atom 13, 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 } } }