PC-Compounds ::= { { id { id cid 22595547 }, 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 }, element { o, o, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 10, 10, 4, 5, 12, 13, 6, 14, 15, 7, 10, 16, 8, 9, 17, 11, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, double, 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 5, above 3, top 7, bottom 10, below 16, 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, 25, 26, 27, 28 }, conformers { { x { { -16368, 10, -4 }, { -17363, 10, -4 }, { 3152, 10, -4 }, { 13902, 10, -4 }, { -10733, 10, -4 }, { 28025, 10, -4 }, { -21015, 10, -4 }, { 32156, 10, -4 }, { 38468, 10, -4 }, { -15274, 10, -4 }, { -34951, 10, -4 }, { 575, 10, -3 }, { 2831, 10, -4 }, { 11348, 10, -4 }, { 13986, 10, -4 }, { -10166, 10, -4 }, { 27821, 10, -4 }, { -17724, 10, -4 }, { -21613, 10, -4 }, { 31047, 10, -4 }, { 26311, 10, -4 }, { 4265, 10, -3 }, { 39303, 10, -4 }, { 35754, 10, -4 }, { 48329, 10, -4 }, { -39245, 10, -4 }, { -34734, 10, -4 }, { -41668, 10, -4 } }, y { { -12599, 10, -4 }, { -17682, 10, -4 }, { 701, 10, -3 }, { -2623, 10, -4 }, { 4148, 10, -4 }, { 474, 10, -4 }, { 1425, 10, -3 }, { 14609, 10, -4 }, { -9587, 10, -4 }, { -10123, 10, -4 }, { 12124, 10, -4 }, { 1733, 10, -3 }, { 6443, 10, -4 }, { -12896, 10, -4 }, { -236, 10, -3 }, { 5072, 10, -4 }, { 49, 10, -4 }, { 24402, 10, -4 }, { 13791, 10, -4 }, { 16088, 10, -4 }, { 22263, 10, -4 }, { 16469, 10, -4 }, { -9464, 10, -4 }, { -19741, 10, -4 }, { -7341, 10, -4 }, { 2575, 10, -4 }, { 12364, 10, -4 }, { 20066, 10, -4 } }, z { { -12913, 10, -4 }, { 9344, 10, -4 }, { -2864, 10, -4 }, { 2368, 10, -4 }, { 3114, 10, -4 }, { -2959, 10, -4 }, { -2214, 10, -4 }, { 1231, 10, -4 }, { 1901, 10, -4 }, { -577, 10, -4 }, { 3567, 10, -4 }, { -285, 10, -4 }, { -13817, 10, -4 }, { -496, 10, -4 }, { 13341, 10, -4 }, { 1404, 10, -3 }, { -13922, 10, -4 }, { 327, 10, -4 }, { -13157, 10, -4 }, { 12027, 10, -4 }, { -3954, 10, -4 }, { -1325, 10, -4 }, { 12821, 10, -4 }, { -117, 10, -3 }, { -23, 10, -2 }, { 396, 10, -4 }, { 14509, 10, -4 }, { 15, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0158C7DB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 136035, 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 { 30501, 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 { "122479 349 18412549782072536873", "12716758 59 18409725153674700464", "12932764 1 17916872451348610648", "13024252 1 12468353553285402527", "13380535 76 18340487759780843455", "14325111 11 18410575110955265048", "14577589 140 18343585118417047998", "15775835 57 18408046199762003596", "18511873 20 18341329977250564728", "20279233 1 17131833149355340190", "20645464 45 18342182124352462349", "20871998 184 18271534194684889831", "21501502 16 18341045315408276236", "21524375 3 18196934375213513577", "23402539 116 17916574337516121341", "23532345 11 18261390104517223584", "23552423 10 18187928421435562636", "3248919 1 18187355588862652476", "366044 4 18200592493464445581", "528862 383 17678734519072259011", "58051976 100 18412826876214176398", "6333449 129 18342454850591716717", "69090 78 18343015562946187741", "9939556 21 18411698781684442812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 627, 10, -2 }, { 171, 10, -2 }, { 83, 10, -2 }, { 334, 10, -2 }, { 17, 10, -2 }, { 9, 10, -2 }, { -106, 10, -2 }, { -48, 10, -2 }, { -58, 10, -2 }, { -8, 10, -2 }, { -28, 10, -2 }, { 22, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 39667, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1363, 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, 25, 40, 41, 38, 31, 57, 36, 45, 55, 48, 14, 51, 56, 21, 37, 43, 5, 34, 22, 54, 24, 7, 26, 39, 32, 15, 18, 1, 47, 17, 44, 42, 50, 20, 33, 28, 52, 35, 23, 12, 30, 9, 49, 19, 4, 46, 27, 11, 16, 6, 53, 13, 8, 2, 10, 29 } } } } }, 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", "10 0.91", "2 -0.9", "5 -0.11" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "3 6 8 9 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 11, 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 } } }