PC-Compound ::= { id { id cid 14257 }, 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 { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 3, 12, 13, 4, 14, 15, 5, 16, 17, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35 }, order { 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, single, single, single, single, single, single, single, single, single } }, 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 { { -54, 10, -4 }, { -12697, 10, -4 }, { 12902, 10, -4 }, { -25308, 10, -4 }, { 25534, 10, -4 }, { -38296, 10, -4 }, { 3816, 10, -3 }, { -50886, 10, -4 }, { 50785, 10, -4 }, { -63483, 10, -4 }, { 63342, 10, -4 }, { -6, 10, -3 }, { -233, 10, -4 }, { -12663, 10, -4 }, { -12756, 10, -4 }, { 12849, 10, -4 }, { 13142, 10, -4 }, { -25155, 10, -4 }, { -25227, 10, -4 }, { 25592, 10, -4 }, { 25435, 10, -4 }, { -38248, 10, -4 }, { -38579, 10, -4 }, { 38367, 10, -4 }, { 37945, 10, -4 }, { -51052, 10, -4 }, { -50779, 10, -4 }, { 51186, 10, -4 }, { 50539, 10, -4 }, { -72373, 10, -4 }, { -63753, 10, -4 }, { -64032, 10, -4 }, { 6406, 10, -3 }, { 63403, 10, -4 }, { 72248, 10, -4 } }, y { { -4319, 10, -4 }, { 4318, 10, -4 }, { 3843, 10, -4 }, { -4365, 10, -4 }, { -4794, 10, -4 }, { 3744, 10, -4 }, { 3842, 10, -4 }, { -4884, 10, -4 }, { -4774, 10, -4 }, { 363, 10, -3 }, { 3759, 10, -4 }, { -1072, 10, -3 }, { -11004, 10, -4 }, { 10933, 10, -4 }, { 10712, 10, -4 }, { 10381, 10, -4 }, { 10393, 10, -4 }, { -11176, 10, -4 }, { -10637, 10, -4 }, { -10983, 10, -4 }, { -11616, 10, -4 }, { 10896, 10, -4 }, { 9655, 10, -4 }, { 10536, 10, -4 }, { 10172, 10, -4 }, { -12071, 10, -4 }, { -10652, 10, -4 }, { -10951, 10, -4 }, { -11594, 10, -4 }, { -2721, 10, -4 }, { 10726, 10, -4 }, { 9286, 10, -4 }, { 10495, 10, -4 }, { 981, 10, -3 }, { -2602, 10, -4 } }, z { { -94, 10, -4 }, { -12, 10, -3 }, { -371, 10, -4 }, { 39, 10, -4 }, { -602, 10, -4 }, { -283, 10, -4 }, { -137, 10, -4 }, { 614, 10, -4 }, { 19, 10, -4 }, { 118, 10, -4 }, { 817, 10, -4 }, { 8816, 10, -4 }, { -8792, 10, -4 }, { 8624, 10, -4 }, { -9028, 10, -4 }, { -9181, 10, -4 }, { 8427, 10, -4 }, { -8561, 10, -4 }, { 9042, 10, -4 }, { -9654, 10, -4 }, { 7985, 10, -4 }, { 8038, 10, -4 }, { -9522, 10, -4 }, { -8821, 10, -4 }, { 8818, 10, -4 }, { -7659, 10, -4 }, { 9933, 10, -4 }, { -9028, 10, -4 }, { 8598, 10, -4 }, { 775, 10, -4 }, { 8449, 10, -4 }, { -9238, 10, -4 }, { -7782, 10, -4 }, { 994, 10, -3 }, { 902, 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 "000037B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -59386, 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 { 10149, 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 { "12091667 2 18408604764996719435", "12815109 37 18410856563934756865", "13533116 47 18338793417201039162", "14123238 8 18410856559639809070", "1420 363 18040439888440715491", "14251718 22 18410573993746666995", "14251764 46 18410572889934810154", "17834072 33 18271525385374493852", "17834076 25 18410573989446424930", "20645477 70 18130229238192280478", "20719005 15 18410575084663078918", "20767249 213 18411138047506689868", "21130983 4 18411421730529464672", "23402539 116 18343578556155159375", "23521765 1 18341894090834051077", "366044 4 18334576849763202402", "42788 4 18410575088958065701", "4463277 17 18411418410092502905", "8209 1 18410855460128174821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22637, 10, -2 }, { 1676, 10, -2 }, { 8, 10, -1 }, { 62, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -102, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4, 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 { 394927, 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 { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 26, 107, 11, 99, 73, 14, 60, 91, 41, 2, 101, 61, 51, 40, 7, 21, 106, 62, 20, 19, 84, 103, 79, 35, 5, 12, 36, 63, 37, 31, 34, 98, 30, 102, 104, 71, 18, 97, 39, 100, 68, 47, 24, 83, 67, 15, 10, 3, 69, 105, 9, 45, 6, 48, 29, 92, 23, 54, 13, 50, 22, 27, 94, 75, 55, 74, 76, 8, 38, 78, 46, 80, 56, 49, 82, 33, 25, 57, 4, 65, 43, 64, 52, 95, 88, 16, 53, 87, 86, 32, 28, 96, 93, 66, 17, 77, 44, 89, 59, 42, 85, 58, 70, 81, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "0" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 10 hydrophobe", "1 11 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }