PC-Compounds ::= { { id { id cid 10715 }, 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 }, element { o, o, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12 }, aid2 { 10, 13, 10, 13, 25, 13, 28, 29, 6, 7, 10, 14, 8, 9, 15, 11, 16, 17, 18, 19, 20, 21, 22, 23, 12, 24, 26, 27 }, order { double, double, single, single, 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 5, above 6, top 7, bottom 10, below 14, 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 }, conformers { { x { { -3739, 10, -4 }, { -3152, 10, -3 }, { -14756, 10, -4 }, { -36972, 10, -4 }, { 9612, 10, -4 }, { 13038, 10, -4 }, { 20948, 10, -4 }, { 14551, 10, -4 }, { 25617, 10, -4 }, { -3469, 10, -4 }, { 17284, 10, -4 }, { 17402, 10, -4 }, { -27998, 10, -4 }, { 7841, 10, -4 }, { 47, 10, -2 }, { 23597, 10, -4 }, { 29956, 10, -4 }, { 16765, 10, -4 }, { 5361, 10, -4 }, { 22716, 10, -4 }, { 34679, 10, -4 }, { 24918, 10, -4 }, { 26851, 10, -4 }, { 14558, 10, -4 }, { -13363, 10, -4 }, { 14728, 10, -4 }, { 20127, 10, -4 }, { -33866, 10, -4 }, { -46984, 10, -4 } }, y { { -7426, 10, -4 }, { -5386, 10, -4 }, { 3012, 10, -4 }, { 6008, 10, -4 }, { 329, 10, -3 }, { 17786, 10, -4 }, { -6864, 10, -4 }, { 1928, 10, -3 }, { 23016, 10, -4 }, { -114, 10, -3 }, { -20711, 10, -4 }, { -31519, 10, -4 }, { 655, 10, -4 }, { 3503, 10, -4 }, { 24261, 10, -4 }, { -7064, 10, -4 }, { -3897, 10, -4 }, { 29699, 10, -4 }, { 16581, 10, -4 }, { 13143, 10, -4 }, { 18013, 10, -4 }, { 21639, 10, -4 }, { 33735, 10, -4 }, { -21926, 10, -4 }, { 8244, 10, -4 }, { -41246, 10, -4 }, { -30873, 10, -4 }, { 1096, 10, -3 }, { 5126, 10, -4 } }, z { { -1245, 10, -3 }, { -8721, 10, -4 }, { 5209, 10, -4 }, { 10472, 10, -4 }, { 4847, 10, -4 }, { 362, 10, -4 }, { 2293, 10, -4 }, { -14808, 10, -4 }, { 7375, 10, -4 }, { -1891, 10, -4 }, { 6901, 10, -4 }, { -982, 10, -4 }, { 1392, 10, -4 }, { 15702, 10, -4 }, { 3398, 10, -4 }, { -834, 10, -3 }, { 7778, 10, -4 }, { -17388, 10, -4 }, { -20088, 10, -4 }, { -18729, 10, -4 }, { 3816, 10, -4 }, { 18215, 10, -4 }, { 5474, 10, -4 }, { 17354, 10, -4 }, { 1381, 10, -3 }, { 2997, 10, -4 }, { -11456, 10, -4 }, { 18762, 10, -4 }, { 9095, 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 "000029DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 235066, 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 { 35637, 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 { "1 1 18337107972916926916", "12932764 1 18411143528402047821", "14817 1 9615049956242984158", "15279307 12 18200026382104215575", "15502708 68 18336535118795398904", "15775835 57 18129666425403369265", "16945 1 18340196414969000770", "19021347 4 18050563251212048082", "201361 129 18342744043392744904", "20379382 53 18407758127282788991", "20559304 39 18342462504175959177", "20645477 70 18335410271493446119", "20708731 107 18187942663283417606", "20711985 344 17324635583776294586", "20871998 22 18122905322372299546", "21061003 4 18190447269315091746", "21524375 3 18056474191147319168", "2255824 54 18409454703847298998", "23526113 38 17241630349981526906", "23552423 10 18413385453874987855", "23598291 2 18201722838488314581", "2748010 2 18118415174540035642", "305870 269 18339073908123550576", "528862 383 18337099142290216538", "7364860 26 18413108351037659162", "81228 2 17326891777436280890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24583, 10, -2 }, { 464, 10, -2 }, { 293, 10, -2 }, { 111, 10, -2 }, { 566, 10, -2 }, { 141, 10, -2 }, { -26, 10, -2 }, { -55, 10, -2 }, { 92, 10, -2 }, { -357, 10, -2 }, { -8, 10, -2 }, { 5, 10, -2 }, { -34, 10, -2 }, { -32, 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 { 468589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1503, 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, 77, 105, 95, 76, 71, 103, 53, 49, 117, 62, 83, 112, 44, 84, 88, 99, 25, 50, 96, 86, 113, 116, 40, 87, 115, 2, 89, 93, 57, 91, 56, 74, 21, 27, 78, 81, 90, 58, 108, 82, 23, 37, 118, 32, 68, 41, 106, 114, 98, 51, 19, 30, 64, 80, 26, 22, 75, 110, 70, 55, 45, 73, 54, 48, 52, 85, 35, 66, 79, 4, 39, 28, 109, 92, 61, 8, 67, 107, 20, 101, 6, 17, 42, 100, 38, 33, 102, 47, 63, 60, 15, 3, 97, 65, 34, 46, 43, 69, 10, 11, 29, 111, 12, 94, 36, 104, 14, 24, 31, 16, 13, 59, 18, 72, 5, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 0.57", "11 -0.29", "12 -0.3", "13 0.69", "2 -0.57", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.49", "4 -0.8", "5 0.06", "7 0.14" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 6 8 9 hydrophobe", "4 5 6 7 11 hydrophobe" } } }, count { heavy-atom 13, 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 5 } } }