PC-Compound ::= { id { id cid 69228479 }, 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, 33, 34, 35 }, element { o, o, o, o, o, o, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 18, 19, 19 }, aid2 { 7, 27, 9, 15, 18, 14, 34, 14, 19, 35, 8, 9, 10, 14, 20, 21, 11, 22, 23, 24, 12, 13, 16, 25, 17, 26, 16, 17, 28, 29, 19, 30, 31, 32, 33 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 10, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -22759, 10, -4 }, { -21129, 10, -4 }, { 36514, 10, -4 }, { -41255, 10, -4 }, { -23397, 10, -4 }, { 63753, 10, -4 }, { -28299, 10, -4 }, { -38954, 10, -4 }, { -1795, 10, -3 }, { -35185, 10, -4 }, { -3643, 10, -4 }, { 3202, 10, -4 }, { 3008, 10, -4 }, { -33442, 10, -4 }, { 23345, 10, -4 }, { 16695, 10, -4 }, { 16501, 10, -4 }, { 44312, 10, -4 }, { 58686, 10, -4 }, { -46474, 10, -4 }, { -44012, 10, -4 }, { -42604, 10, -4 }, { -40142, 10, -4 }, { -27875, 10, -4 }, { -1821, 10, -4 }, { -2248, 10, -4 }, { -18858, 10, -4 }, { 21981, 10, -4 }, { 21225, 10, -4 }, { 40791, 10, -4 }, { 438, 10, -2 }, { 64917, 10, -4 }, { 59271, 10, -4 }, { -37803, 10, -4 }, { 72944, 10, -4 } }, y { { -8291, 10, -4 }, { -7362, 10, -4 }, { -304, 10, -4 }, { 25256, 10, -4 }, { 19342, 10, -4 }, { 4421, 10, -4 }, { -8989, 10, -4 }, { 2134, 10, -4 }, { -7323, 10, -4 }, { -22593, 10, -4 }, { -5483, 10, -4 }, { -153, 10, -2 }, { 6073, 10, -4 }, { 162, 10, -2 }, { -2001, 10, -4 }, { -13559, 10, -4 }, { 7815, 10, -4 }, { 7388, 10, -4 }, { 2575, 10, -4 }, { 932, 10, -4 }, { 1501, 10, -4 }, { -24243, 10, -4 }, { -2351, 10, -3 }, { -30719, 10, -4 }, { -24394, 10, -4 }, { 13826, 10, -4 }, { 513, 10, -4 }, { -21247, 10, -4 }, { 17079, 10, -4 }, { 6274, 10, -4 }, { 17907, 10, -4 }, { 8214, 10, -4 }, { -81, 10, -2 }, { 34389, 10, -4 }, { 1248, 10, -4 } }, z { { 16275, 10, -4 }, { -19925, 10, -4 }, { 4346, 10, -4 }, { -2743, 10, -4 }, { 9942, 10, -4 }, { 8855, 10, -4 }, { 3245, 10, -4 }, { 2239, 10, -4 }, { -8039, 10, -4 }, { 1543, 10, -4 }, { -4797, 10, -4 }, { 237, 10, -3 }, { -8893, 10, -4 }, { 3721, 10, -4 }, { 1347, 10, -4 }, { 5442, 10, -4 }, { -5821, 10, -4 }, { -4799, 10, -4 }, { -4308, 10, -4 }, { 10135, 10, -4 }, { -7478, 10, -4 }, { 9438, 10, -4 }, { -8179, 10, -4 }, { 2377, 10, -4 }, { 556, 10, -3 }, { -14409, 10, -4 }, { 17564, 10, -4 }, { 11012, 10, -4 }, { -895, 10, -3 }, { -15128, 10, -4 }, { -1766, 10, -4 }, { -11311, 10, -4 }, { -6655, 10, -4 }, { -1797, 10, -4 }, { 8839, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042057BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541514, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50815, 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 { "10680689 15 17917991715351743534", "11315181 36 18113897208410421412", "12251169 10 18113907061091804679", "12507560 40 18339934705711562423", "13214271 11 18411138043348989807", "13583140 156 17847058904408017090", "13675066 3 18202569501217785310", "14251764 75 16838276536852995249", "14573314 32 17988372490117789308", "15209294 21 18335421248986411696", "17093844 174 18412539921317865440", "17844677 252 18340495564316603988", "19784866 170 18260553277431684820", "200 152 18262793098977740255", "20645477 56 17346880087180708222", "20645477 70 15625958521233906116", "21150785 3 12535334728313991520", "23402539 116 18342454863945902804", "23557571 272 17918000498739140219", "2916195 48 18200868595748448608", "34934 24 18335419002650216929", "3545911 37 18413111641040630049", "5104073 3 18261959539750040610", "633830 44 18335141994935217310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3558, 10, -1 }, { 1082, 10, -2 }, { 194, 10, -2 }, { 112, 10, -2 }, { 1637, 10, -2 }, { 43, 10, -2 }, { -17, 10, -2 }, { 301, 10, -2 }, { 148, 10, -2 }, { -289, 10, -2 }, { 23, 10, -2 }, { -4, 10, -1 }, { -8, 10, -2 }, { -37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 732896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 140, 72, 97, 52, 176, 171, 204, 91, 40, 93, 88, 123, 34, 22, 208, 198, 109, 214, 7, 33, 184, 66, 202, 186, 76, 122, 161, 158, 102, 135, 180, 68, 73, 209, 215, 118, 16, 185, 26, 121, 71, 124, 205, 212, 86, 139, 63, 48, 90, 43, 81, 165, 24, 70, 195, 79, 112, 206, 193, 155, 159, 104, 44, 106, 177, 134, 133, 59, 196, 167, 149, 105, 119, 151, 192, 111, 57, 152, 148, 107, 96, 170, 181, 183, 115, 67, 147, 69, 190, 20, 82, 172, 153, 64, 145, 127, 100, 173, 179, 50, 132, 136, 188, 2, 160, 146, 65, 5, 83, 89, 58, 56, 178, 144, 174, 98, 101, 141, 77, 197, 61, 175, 113, 129, 11, 194, 117, 199, 114, 182, 85, 31, 80, 17, 211, 6, 142, 87, 42, 162, 213, 3, 8, 189, 131, 163, 143, 37, 95, 157, 39, 14, 166, 92, 150, 191, 94, 45, 110, 84, 74, 62, 125, 27, 137, 28, 187, 103, 25, 47, 201, 168, 36, 154, 41, 32, 15, 207, 13, 75, 46, 12, 51, 29, 120, 210, 138, 21, 200, 126, 53, 203, 55, 99, 54, 108, 164, 9, 18, 156, 78, 38, 23, 19, 35, 169, 10, 130, 60, 4, 49, 30, 116, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "25", "1 -0.68", "11 0.09", "12 -0.15", "13 -0.15", "14 0.66", "15 0.08", "16 -0.15", "17 -0.15", "18 0.28", "19 0.28", "2 -0.57", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.36", "34 0.5", "35 0.4", "4 -0.65", "5 -0.57", "6 -0.68", "7 0.34", "8 0.06", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "3 4 5 14 anion", "6 11 12 13 15 16 17 rings" } } }, count { heavy-atom 19, 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 } }