PC-Compounds ::= { { id { id cid 71197 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 9, 11, 29, 3, 4, 5, 12, 6, 13, 14, 7, 15, 16, 9, 17, 18, 8, 19, 20, 8, 21, 22, 23, 24, 10, 25, 26, 27, 28, 30, 31, 32 }, order { 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 } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 5, below 25, 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 }, conformers { { x { { -23002, 10, -4 }, { 5234, 10, -4 }, { 9037, 10, -4 }, { 16861, 10, -4 }, { -7317, 10, -4 }, { 21866, 10, -4 }, { 29679, 10, -4 }, { 33377, 10, -4 }, { -19658, 10, -4 }, { -31695, 10, -4 }, { -34383, 10, -4 }, { 3261, 10, -4 }, { 10344, 10, -4 }, { 1171, 10, -4 }, { 14258, 10, -4 }, { 18685, 10, -4 }, { -5393, 10, -4 }, { -9477, 10, -4 }, { 24613, 10, -4 }, { 20105, 10, -4 }, { 28369, 10, -4 }, { 37893, 10, -4 }, { 4221, 10, -3 }, { 3609, 10, -3 }, { -177, 10, -2 }, { -28983, 10, -4 }, { -35271, 10, -4 }, { -40056, 10, -4 }, { -25078, 10, -4 }, { -4387, 10, -3 }, { -35226, 10, -4 }, { -33134, 10, -4 } }, y { { 4848, 10, -4 }, { -3335, 10, -4 }, { 7162, 10, -4 }, { -13035, 10, -4 }, { -10937, 10, -4 }, { 14535, 10, -4 }, { -5628, 10, -4 }, { 4857, 10, -4 }, { -1949, 10, -4 }, { -10233, 10, -4 }, { 13714, 10, -4 }, { 1861, 10, -4 }, { 2377, 10, -4 }, { 14689, 10, -4 }, { -2002, 10, -3 }, { -19069, 10, -4 }, { -16172, 10, -4 }, { -18749, 10, -4 }, { 21486, 10, -4 }, { 20565, 10, -4 }, { -768, 10, -4 }, { -128, 10, -2 }, { 10424, 10, -4 }, { -14, 10, -3 }, { 5411, 10, -4 }, { -16567, 10, -4 }, { -16877, 10, -4 }, { -4025, 10, -4 }, { -1953, 10, -4 }, { 8323, 10, -4 }, { 20175, 10, -4 }, { 20306, 10, -4 } }, z { { -8625, 10, -4 }, { -1981, 10, -4 }, { 855, 10, -3 }, { -4474, 10, -4 }, { 2266, 10, -4 }, { 4783, 10, -4 }, { -8218, 10, -4 }, { 2228, 10, -4 }, { 389, 10, -3 }, { 8361, 10, -4 }, { -6782, 10, -4 }, { -11452, 10, -4 }, { 18339, 10, -4 }, { 9663, 10, -4 }, { -12515, 10, -4 }, { 4512, 10, -4 }, { 11727, 10, -4 }, { -5153, 10, -4 }, { 12798, 10, -4 }, { -4211, 10, -4 }, { -17965, 10, -4 }, { -9306, 10, -4 }, { -1098, 10, -4 }, { 11609, 10, -4 }, { 11764, 10, -4 }, { 16891, 10, -4 }, { 409, 10, -4 }, { 11737, 10, -4 }, { -15927, 10, -4 }, { -5969, 10, -4 }, { -15584, 10, -4 }, { 1874, 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 "0001161D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 71398, 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 { 15223, 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 18410008866350639977", "10857977 72 17822014258810257923", "124424 183 18335130965116212034", "12654215 9 18341890754140438252", "12932741 1 18410012130646902863", "12932764 1 18410296929728158835", "13764800 53 17968100781283262497", "14325111 11 18410292531649583490", "14390081 3 18334852805769747333", "14993402 34 16487252175395951500", "15219456 202 18411982472431534098", "15775835 57 17313380093769982601", "16945 1 18059860562606927026", "17844478 74 18335713779288005283", "18186145 218 18272662224584229226", "20201158 50 18343582910861704566", "20279233 1 18410853261157790187", "20645464 45 18334290976823941299", "20645477 70 17988924414257419062", "20651381 32 18273494550702089236", "20711983 171 17385445410048144198", "20715346 28 18409731789404343331", "20767249 442 17604138238817146669", "21028194 46 18338518650319068568", "21639500 275 17632005472407552912", "22802520 49 18339365149755561597", "23402539 116 17968368078404247331", "23402655 69 18059849528836288093", "25 1 18267584611410185109", "2748010 2 17914338124338699994", "3248919 1 16702304550523283255", "5084963 1 18262249901103730707", "6333449 129 18260545624090061735", "77492 1 15985109608462555995", "8030462 33 16128653050639739347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 609, 10, -2 }, { 148, 10, -2 }, { 97, 10, -2 }, { 172, 10, -2 }, { 15, 10, -2 }, { 1, 10, -2 }, { 103, 10, -2 }, { 54, 10, -2 }, { 13, 10, -2 }, { 1, 10, -2 }, { 21, 10, -2 }, { 5, 10, -2 }, { 111, 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 { 419711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1357, 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 { 3, 12, 1, 16, 10, 11, 6, 2, 14, 17, 9, 5, 4, 15, 7, 13, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "11 0.27", "29 0.36", "9 0.27" } }, { 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 { 42, 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 { "3", "1 1 cation", "1 1 donor", "6 2 3 4 6 7 8 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }