PC-Compounds ::= { { id { id cid 18827 }, 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 }, element { o, c, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9 }, aid2 { 6, 23, 3, 4, 10, 11, 5, 12, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 20, 21, 9, 22, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 18, 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 }, conformers { { x { { 17646, 10, -4 }, { -8213, 10, -4 }, { -20869, 10, -4 }, { 4366, 10, -4 }, { -33426, 10, -4 }, { 17469, 10, -4 }, { -46042, 10, -4 }, { 29731, 10, -4 }, { 39339, 10, -4 }, { -8631, 10, -4 }, { -777, 10, -3 }, { -20386, 10, -4 }, { -21424, 10, -4 }, { 3961, 10, -4 }, { 4287, 10, -4 }, { -33025, 10, -4 }, { -33886, 10, -4 }, { 1741, 10, -3 }, { -4691, 10, -3 }, { -46047, 10, -4 }, { -54896, 10, -4 }, { 30841, 10, -4 }, { 25924, 10, -4 }, { 47814, 10, -4 }, { 3889, 10, -3 } }, y { { -16777, 10, -4 }, { -3232, 10, -4 }, { 3754, 10, -4 }, { 3119, 10, -4 }, { -2299, 10, -4 }, { -2909, 10, -4 }, { 439, 10, -3 }, { 4019, 10, -4 }, { 9935, 10, -4 }, { -13877, 10, -4 }, { -2572, 10, -4 }, { 14448, 10, -4 }, { 2906, 10, -4 }, { 1916, 10, -4 }, { 13902, 10, -4 }, { -1233, 10, -4 }, { -13029, 10, -4 }, { -2326, 10, -4 }, { 3205, 10, -4 }, { 15091, 10, -4 }, { -85, 10, -4 }, { 4058, 10, -4 }, { -20549, 10, -4 }, { 14604, 10, -4 }, { 10207, 10, -4 } }, z { { 1495, 10, -4 }, { -2606, 10, -4 }, { 2421, 10, -4 }, { 3377, 10, -4 }, { -3855, 10, -4 }, { -1903, 10, -4 }, { 1366, 10, -4 }, { 3456, 10, -4 }, { -3749, 10, -4 }, { -16, 10, -4 }, { -13545, 10, -4 }, { 3, 10, -3 }, { 13343, 10, -4 }, { 14286, 10, -4 }, { 1328, 10, -4 }, { -14758, 10, -4 }, { -1657, 10, -4 }, { -12858, 10, -4 }, { 12214, 10, -4 }, { -937, 10, -4 }, { -3259, 10, -4 }, { 14283, 10, -4 }, { -1946, 10, -4 }, { 1144, 10, -4 }, { -14579, 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 "0000498B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 25742, 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 { 25372, 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 18113899368510023829", "12932764 1 17489290976335580825", "13690532 89 9151180847928008900", "14123238 8 17749391490215642953", "14325111 11 18412261710157635887", "170605 34 18261110772845296490", "17834076 25 18410013243117324509", "190213 19 16415761946252890873", "20279233 1 17385730183818240171", "20645477 70 18340765923591243023", "20719005 15 18410855473018344933", "21119208 17 17060342937213119084", "21293036 1 17346600793809993960", "22485316 2 18334573534475373283", "23402539 116 12324235101282451627", "23402655 69 18272649022187194237", "3248919 1 17167875131591580269", "42 15 12251897096781496237", "449060 50 18260833713100156389", "449060 62 18411702084303218844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 831, 10, -2 }, { 104, 10, -2 }, { 69, 10, -2 }, { 415, 10, -2 }, { 3, 10, -1 }, { -1, 10, -2 }, { -226, 10, -2 }, { -43, 10, -2 }, { -68, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -24, 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 { 31857, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1172, 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, 73, 80, 79, 27, 8, 21, 75, 72, 40, 82, 11, 77, 2, 59, 36, 66, 23, 63, 52, 81, 67, 83, 54, 76, 9, 57, 70, 74, 62, 15, 6, 5, 37, 68, 14, 78, 28, 4, 39, 33, 65, 58, 69, 71, 12, 60, 49, 38, 61, 56, 20, 45, 42, 32, 64, 22, 55, 34, 16, 3, 50, 17, 51, 31, 19, 7, 46, 10, 18, 53, 41, 24, 44, 47, 30, 29, 35, 48, 43, 26, 13, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.68", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "6 0.42", "8 -0.29", "9 -0.3" } }, { 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 { "5", "1 1 acceptor", "1 1 donor", "1 7 hydrophobe", "1 9 hydrophobe", "4 2 3 4 5 hydrophobe" } } }, count { heavy-atom 9, 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 } } }