PC-Compounds ::= { { id { id cid 10976 }, 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 }, element { o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 5, 24, 3, 4, 9, 10, 5, 11, 12, 6, 13, 14, 7, 15, 8, 16, 17, 18, 19, 20, 21, 22, 23 }, order { 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 5, above 1, top 3, bottom 7, below 15, parity any, 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 }, conformers { { x { { -23297, 10, -4 }, { 3087, 10, -4 }, { -9033, 10, -4 }, { 16172, 10, -4 }, { -22262, 10, -4 }, { 28246, 10, -4 }, { -3416, 10, -3 }, { 41246, 10, -4 }, { 3152, 10, -4 }, { 2363, 10, -4 }, { -8255, 10, -4 }, { -8846, 10, -4 }, { 17126, 10, -4 }, { 15973, 10, -4 }, { -22517, 10, -4 }, { 28644, 10, -4 }, { 27252, 10, -4 }, { -33886, 10, -4 }, { -34389, 10, -4 }, { -4354, 10, -3 }, { 42708, 10, -4 }, { 41298, 10, -4 }, { 49748, 10, -4 }, { -23073, 10, -4 } }, y { { -13152, 10, -4 }, { -2382, 10, -4 }, { 6131, 10, -4 }, { 4232, 10, -4 }, { -447, 10, -4 }, { -4436, 10, -4 }, { 8108, 10, -4 }, { 1945, 10, -4 }, { -3865, 10, -4 }, { -123, 10, -2 }, { 16025, 10, -4 }, { 7611, 10, -4 }, { 14046, 10, -4 }, { 594, 10, -3 }, { -2114, 10, -4 }, { -598, 10, -3 }, { -14313, 10, -4 }, { 17908, 10, -4 }, { 9577, 10, -4 }, { 3133, 10, -4 }, { 11721, 10, -4 }, { 331, 10, -3 }, { -4412, 10, -4 }, { -11715, 10, -4 } }, z { { -3176, 10, -4 }, { 3099, 10, -4 }, { -844, 10, -4 }, { -1276, 10, -4 }, { 3192, 10, -4 }, { 229, 10, -3 }, { -947, 10, -4 }, { -234, 10, -3 }, { 13965, 10, -4 }, { -1519, 10, -4 }, { 3823, 10, -4 }, { -11718, 10, -4 }, { 3526, 10, -4 }, { -12109, 10, -4 }, { 14014, 10, -4 }, { 13136, 10, -4 }, { -2361, 10, -4 }, { 3913, 10, -4 }, { -11802, 10, -4 }, { 1746, 10, -4 }, { 2362, 10, -4 }, { -13201, 10, -4 }, { 324, 10, -4 }, { -12792, 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 "00002AE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 6362, 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 { 20297, 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 { "11062470 55 18260831488222752872", "12932764 1 17967521376829919864", "14325111 11 18409449189362478970", "190213 19 17561366184234797792", "20211469 26 11599999938439079881", "20719005 15 18409167710059107017", "22485316 2 18341890788526563298", "23402539 116 17988635273544845381", "3248919 1 17131843070191853480", "5460574 1 10375870771025367768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15877, 10, -2 }, { 695, 10, -2 }, { 96, 10, -2 }, { 66, 10, -2 }, { 313, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { -55, 10, -2 }, { 44, 10, -2 }, { -53, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 276857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1059, 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, 51, 28, 52, 60, 39, 43, 12, 47, 56, 2, 25, 54, 41, 58, 4, 9, 36, 46, 61, 35, 21, 10, 57, 22, 44, 45, 59, 29, 20, 19, 55, 14, 33, 27, 38, 53, 16, 31, 13, 48, 24, 8, 50, 40, 32, 37, 42, 5, 17, 18, 3, 49, 11, 26, 15, 34, 7, 23, 30, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "24 0.4", "5 0.28" } }, { 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 { 4, 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 { "4", "1 1 acceptor", "1 1 donor", "1 8 hydrophobe", "4 2 3 4 6 hydrophobe" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }