PC-Compounds ::= { { id { id cid 23274734 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, 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, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17 }, aid2 { 12, 13, 13, 15, 15, 16, 17, 9, 11, 12, 18, 14, 15, 16, 11, 13, 14, 19, 20, 21, 13, 22, 17, 23, 24, 25, 26 }, order { 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 } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 11, top 13, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 13, below 22, parity any, type tetrahedral }, planar { left 14, ltop 9, lbottom 10, right 17, rtop 7, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 27245, 10, -4 }, { 22148, 10, -4 }, { 36167, 10, -4 }, { -23171, 10, -4 }, { -23551, 10, -4 }, { -11305, 10, -4 }, { -24874, 10, -4 }, { 2657, 10, -4 }, { -9103, 10, -4 }, { 9108, 10, -4 }, { 6079, 10, -4 }, { 15831, 10, -4 }, { 20497, 10, -4 }, { -4027, 10, -4 }, { -22385, 10, -4 }, { -11199, 10, -4 }, { -10117, 10, -4 }, { 804, 10, -4 }, { 11615, 10, -4 }, { 15035, 10, -4 }, { -1122, 10, -4 }, { 1426, 10, -3 }, { -31176, 10, -4 }, { -3365, 10, -4 }, { -20722, 10, -4 }, { -6178, 10, -4 } }, y { { -22156, 10, -4 }, { 15791, 10, -4 }, { 6502, 10, -4 }, { 3427, 10, -4 }, { -2287, 10, -3 }, { -21645, 10, -4 }, { 24503, 10, -4 }, { -1065, 10, -3 }, { -2215, 10, -4 }, { 10208, 10, -4 }, { -2679, 10, -4 }, { -9015, 10, -4 }, { 5466, 10, -4 }, { 11726, 10, -4 }, { -5427, 10, -4 }, { -4338, 10, -4 }, { 2337, 10, -3 }, { -21196, 10, -4 }, { 18771, 10, -4 }, { -6688, 10, -4 }, { -2147, 10, -4 }, { -10156, 10, -4 }, { -2473, 10, -4 }, { 299, 10, -4 }, { -368, 10, -4 }, { 33019, 10, -4 } }, z { { -162, 10, -4 }, { -15173, 10, -4 }, { 8166, 10, -4 }, { 20289, 10, -4 }, { 7774, 10, -4 }, { -2091, 10, -3 }, { -98, 10, -2 }, { 384, 10, -3 }, { -2171, 10, -4 }, { 8824, 10, -4 }, { 16564, 10, -4 }, { -4366, 10, -4 }, { -63, 10, -3 }, { 1269, 10, -4 }, { 4979, 10, -4 }, { -17234, 10, -4 }, { -126, 10, -3 }, { 5849, 10, -4 }, { 15144, 10, -4 }, { 21479, 10, -4 }, { 24593, 10, -4 }, { -15097, 10, -4 }, { -81, 10, -3 }, { -23297, 10, -4 }, { -20839, 10, -4 }, { 1633, 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 "016324EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 88659, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5074, 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 { "10863032 1 18268981003809317500", "10948715 1 18122329199406002212", "11578080 2 17415532541073575417", "11680986 33 18265894644948088552", "12423570 1 15811975379377729083", "13024252 1 17458338667203824929", "13299463 15 18057019510122418414", "144361 1 18053930762948435237", "14614273 12 18341888627720280568", "14817 1 11575185541795923977", "15852999 172 18125704700145167249", "15881359 60 17914616055645859079", "15906896 17 18337373968958103549", "16945 1 18261972802550891096", "18981168 100 18260549983091776020", "20511035 2 18267302023873486044", "20525323 117 18336252514121067360", "21524375 3 17907281174843391733", "22344851 12 16303465293334798545", "22344851 262 18263070051211229388", "22802520 49 18339079263979189716", "23402539 116 18115857663428432520", "23419403 2 14878289157566504153", "23559900 14 18268423539578912850", "2748010 2 18265901250444395828", "528886 8 18122353633680287720", "68250623 7 18263385632027047160", "81228 2 18186525405996874489", "9999458 23 16881063022260771069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36294, 10, -2 }, { 426, 10, -2 }, { 272, 10, -2 }, { 184, 10, -2 }, { 216, 10, -2 }, { 5, 10, -2 }, { 25, 10, -2 }, { -9, 10, -2 }, { -63, 10, -2 }, { -98, 10, -2 }, { 89, 10, -2 }, { -73, 10, -2 }, { 28, 10, -2 }, { 6, 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 { 70615, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2143, 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 "2010.07.16" }, value ivec { 1, 15, 11, 7, 14, 13, 9, 12, 6, 16, 3, 8, 10, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.29", "10 0.14", "12 0.29", "13 0.58", "14 -0.28", "15 0.58", "16 0.29", "17 -0.01", "2 -0.29", "26 0.15", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.29", "7 -0.14", "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 { 28, 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 { "1", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }