PC-Compound ::= { id { id cid 4140902 }, 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, 36 }, element { s, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19 }, aid2 { 2, 3, 5, 11, 6, 7, 8, 10, 13, 17, 9, 20, 21, 12, 22, 23, 14, 24, 25, 13, 15, 16, 26, 27, 17, 28, 29, 30, 18, 31, 32, 33, 34, 19, 19, 35, 36 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 36 }, conformers { { x { { -4547, 10, -4 }, { -12002, 10, -4 }, { 986, 10, -4 }, { 37368, 10, -4 }, { -14025, 10, -4 }, { 24651, 10, -4 }, { 41587, 10, -4 }, { -22884, 10, -4 }, { -36824, 10, -4 }, { -756, 10, -3 }, { 8924, 10, -4 }, { -46493, 10, -4 }, { 20765, 10, -4 }, { -17958, 10, -4 }, { 7945, 10, -4 }, { -60464, 10, -4 }, { 3153, 10, -3 }, { 18429, 10, -4 }, { 30573, 10, -4 }, { -18745, 10, -4 }, { -23501, 10, -4 }, { -3628, 10, -3 }, { -40829, 10, -4 }, { -359, 10, -4 }, { -2194, 10, -4 }, { -42809, 10, -4 }, { -46987, 10, -4 }, { -24985, 10, -4 }, { -2377, 10, -3 }, { -13047, 10, -4 }, { -1027, 10, -4 }, { -60371, 10, -4 }, { -64541, 10, -4 }, { -67208, 10, -4 }, { 16981, 10, -4 }, { 38456, 10, -4 } }, y { { -2474, 10, -4 }, { 7948, 10, -4 }, { -13475, 10, -4 }, { -14782, 10, -4 }, { -8683, 10, -4 }, { -13767, 10, -4 }, { -2827, 10, -4 }, { 704, 10, -4 }, { 681, 10, -4 }, { -18469, 10, -4 }, { 535, 10, -3 }, { 10059, 10, -4 }, { -1136, 10, -4 }, { -27879, 10, -4 }, { 18734, 10, -4 }, { 9339, 10, -4 }, { 5819, 10, -4 }, { 25506, 10, -4 }, { 19352, 10, -4 }, { 10833, 10, -4 }, { -1616, 10, -4 }, { 3526, 10, -4 }, { -9536, 10, -4 }, { -24531, 10, -4 }, { -13276, 10, -4 }, { 20365, 10, -4 }, { 7387, 10, -4 }, { -22839, 10, -4 }, { -32658, 10, -4 }, { -35767, 10, -4 }, { 24464, 10, -4 }, { 12224, 10, -4 }, { -792, 10, -4 }, { 16123, 10, -4 }, { 3599, 10, -3 }, { 24682, 10, -4 } }, z { { -13525, 10, -4 }, { -20339, 10, -4 }, { -21205, 10, -4 }, { 1423, 10, -4 }, { -486, 10, -4 }, { -3947, 10, -4 }, { 6984, 10, -4 }, { 6736, 10, -4 }, { 557, 10, -4 }, { 866, 10, -3 }, { -5102, 10, -4 }, { 7825, 10, -4 }, { -1803, 10, -4 }, { 14434, 10, -4 }, { -143, 10, -3 }, { 1859, 10, -4 }, { 5147, 10, -4 }, { 5336, 10, -4 }, { 8877, 10, -4 }, { 6331, 10, -4 }, { 17418, 10, -4 }, { -10016, 10, -4 }, { 787, 10, -4 }, { 308, 10, -3 }, { 1667, 10, -3 }, { 7228, 10, -4 }, { 18444, 10, -4 }, { 21126, 10, -4 }, { 6474, 10, -4 }, { 20227, 10, -4 }, { -3683, 10, -4 }, { -87, 10, -2 }, { 2622, 10, -4 }, { 7177, 10, -4 }, { 7909, 10, -4 }, { 14038, 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 "003F2F6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 275105, 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 { 35717, 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 { "11140007 195 17894916208953508581", "11640471 11 16845293881826312792", "12011746 2 18341906151439809150", "12403259 327 18334575745903697426", "12507560 14 18270398278619043522", "12507560 18 18336830801191492291", "12507560 40 18267591384294081795", "12553582 1 14129054863437335777", "12633257 1 18260819423633147784", "12892183 10 18193278717930538179", "12930653 34 17905049509778127696", "13464513 79 9078819776217893273", "13583140 156 18057326308479494683", "14115302 16 18041010531007611622", "14178342 30 17899693745821173418", "14251764 38 18200882786078496745", "15238133 3 18410580586980973936", "15527383 91 18413103962093039008", "16945 1 18337401508014157116", "192875 21 17846503608276338969", "20344682 6 10159697988658350323", "20361792 2 15069172536491496639", "21033648 29 18040985238193684021", "21731516 1 15575548214475086434", "23184049 59 18131068212433879916", "23402539 116 18342452643585064693", "23419403 2 17100010929105918879", "23558518 356 17971477557454115667", "23559900 14 18412547630240829904", "351380 180 18342457024256852673", "474 4 18273218586548286177", "598444 67 18114736045203193934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36231, 10, -2 }, { 852, 10, -2 }, { 246, 10, -2 }, { 141, 10, -2 }, { 926, 10, -2 }, { 49, 10, -2 }, { -69, 10, -2 }, { -291, 10, -2 }, { 268, 10, -2 }, { -5, 10, -1 }, { 89, 10, -2 }, { 25, 10, -2 }, { 35, 10, -2 }, { 73, 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 { 729363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 213, 10, 0 } } } } }, 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, 25, 66, 23, 11, 61, 52, 36, 3, 42, 21, 5, 54, 30, 58, 56, 46, 4, 48, 53, 26, 22, 59, 31, 10, 24, 33, 8, 20, 6, 28, 40, 47, 19, 32, 27, 35, 7, 62, 60, 29, 49, 14, 44, 57, 67, 70, 63, 64, 37, 41, 71, 13, 69, 12, 16, 39, 17, 2, 45, 68, 38, 55, 50, 34, 15, 43, 9, 51, 65, 72, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 1.45", "10 0.36", "11 -0.01", "13 0.29", "15 -0.15", "17 0.29", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.65", "31 0.15", "35 0.15", "36 0.15", "4 0.24", "5 -0.85", "6 -0.41", "7 -0.41", "8 0.36" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 6 7 13 17 rings", "6 11 13 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 } }