PC-Compounds ::= { { id { id cid 60809 }, 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, 37, 38, 39, 40, 41, 42 }, element { s, o, n, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19 }, aid2 { 4, 5, 16, 18, 6, 7, 15, 14, 18, 8, 20, 21, 9, 22, 23, 10, 24, 25, 10, 14, 26, 12, 13, 27, 28, 16, 29, 30, 17, 31, 32, 18, 33, 34, 35, 36, 37, 19, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 13623, 10, -4 }, { -6113, 10, -4 }, { 41039, 10, -4 }, { 24883, 10, -4 }, { -6, 10, -2 }, { 39071, 10, -4 }, { 3722, 10, -3 }, { 24226, 10, -4 }, { 23549, 10, -4 }, { 17604, 10, -4 }, { -43502, 10, -4 }, { -28878, 10, -4 }, { -53325, 10, -4 }, { 17531, 10, -4 }, { 54881, 10, -4 }, { -19522, 10, -4 }, { -67946, 10, -4 }, { 3584, 10, -4 }, { -77325, 10, -4 }, { 42364, 10, -4 }, { 4502, 10, -3 }, { 44644, 10, -4 }, { 37274, 10, -4 }, { 18835, 10, -4 }, { 23268, 10, -4 }, { 7859, 10, -4 }, { -45909, 10, -4 }, { -44922, 10, -4 }, { -27318, 10, -4 }, { -26255, 10, -4 }, { -50837, 10, -4 }, { -52008, 10, -4 }, { 57511, 10, -4 }, { 61988, 10, -4 }, { 56207, 10, -4 }, { -20961, 10, -4 }, { -21939, 10, -4 }, { -69475, 10, -4 }, { -7044, 10, -3 }, { -7626, 10, -3 }, { -75268, 10, -4 }, { -87724, 10, -4 } }, y { { -36037, 10, -4 }, { -4982, 10, -4 }, { 15806, 10, -4 }, { -23649, 10, -4 }, { -27148, 10, -4 }, { 24253, 10, -4 }, { 1842, 10, -4 }, { 24652, 10, -4 }, { 557, 10, -4 }, { 11204, 10, -4 }, { -1838, 10, -4 }, { 243, 10, -3 }, { 9901, 10, -4 }, { -12506, 10, -4 }, { 16487, 10, -4 }, { -9587, 10, -4 }, { 5649, 10, -4 }, { -14598, 10, -4 }, { 17564, 10, -4 }, { 34521, 10, -4 }, { 2055, 10, -3 }, { -2863, 10, -4 }, { -3621, 10, -4 }, { 31437, 10, -4 }, { 28699, 10, -4 }, { 10566, 10, -4 }, { -8793, 10, -4 }, { -7338, 10, -4 }, { 8139, 10, -4 }, { 9222, 10, -4 }, { 16976, 10, -4 }, { 15268, 10, -4 }, { 26767, 10, -4 }, { 13014, 10, -4 }, { 10406, 10, -4 }, { -15117, 10, -4 }, { -1607, 10, -3 }, { 789, 10, -4 }, { -1694, 10, -4 }, { 22415, 10, -4 }, { 24988, 10, -4 }, { 14321, 10, -4 } }, z { { -425, 10, -4 }, { -537, 10, -4 }, { 689, 10, -3 }, { -1567, 10, -4 }, { 4, 10, -3 }, { -4947, 10, -4 }, { 3973, 10, -4 }, { -8771, 10, -4 }, { -2463, 10, -4 }, { -8144, 10, -4 }, { 143, 10, -3 }, { 267, 10, -4 }, { 991, 10, -4 }, { -1588, 10, -4 }, { 11549, 10, -4 }, { 42, 10, -3 }, { 2403, 10, -4 }, { -702, 10, -4 }, { 1179, 10, -4 }, { -2939, 10, -4 }, { -13408, 10, -4 }, { -2624, 10, -4 }, { 13497, 10, -4 }, { -2047, 10, -4 }, { -18911, 10, -4 }, { -12867, 10, -4 }, { -6706, 10, -4 }, { 10817, 10, -4 }, { -8971, 10, -4 }, { 8473, 10, -4 }, { 8999, 10, -4 }, { -8488, 10, -4 }, { 1428, 10, -3 }, { 3963, 10, -4 }, { 20567, 10, -4 }, { 9791, 10, -4 }, { -8102, 10, -4 }, { 12107, 10, -4 }, { -5342, 10, -4 }, { -8576, 10, -4 }, { 8956, 10, -4 }, { 2241, 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 "0000ED8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 242936, 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 { 30446, 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 { "10411042 1 17761775066078383894", "10595046 47 18343017767124110647", "10835480 77 18335699400608306381", "11724838 91 18335699486053653263", "12107183 9 18335408115693904296", "12403259 118 18116151266981298163", "12403259 327 16371008554569439960", "12633257 1 16878222068787012513", "12730499 353 18336839627824422123", "12769317 202 18340758295687003649", "13955234 65 18264773160358135451", "14123256 34 8142090883610123217", "14170010 4 18342176614337157090", "14251764 30 10737546311925952768", "14251764 75 18044664340885444885", "14461889 52 18260837038096220011", "15183329 4 10015593783810908907", "15342168 16 18335424611982702189", "15420108 30 18340472470103893294", "15475509 35 16299219112899531354", "17810953 82 18409168822250298228", "17844677 252 18194691372067538601", "19427546 62 18409169913710340827", "1979834 28 18187374220510164149", "20157964 124 18410294679998316797", "20554085 129 17774426274758285130", "20715895 44 18410292523276316769", "21049683 271 18118695327078899846", "21403212 168 18341323440858979690", "21452121 103 18335419041352064083", "22950370 63 9150911488985143709", "23532345 1 18409173194996302619", "23559900 14 18336268929771429139", "270888 7 18340205322795138680", "335352 9 18410295805179872830", "3472631 163 17774720969322922981", "351380 3 7997974565957835937", "42630746 31 18411983537857892663", "445580 126 18341608205453812409", "474 4 18409733967163869523", "5385378 56 18410008810748050506", "59682541 52 17060073527232294268", "77188 2 17762902069907645382", "8272917 22 18411422778374878111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37405, 10, -2 }, { 1503, 10, -2 }, { 348, 10, -2 }, { 81, 10, -2 }, { 3388, 10, -2 }, { 239, 10, -2 }, { 4, 10, -2 }, { -1372, 10, -2 }, { 314, 10, -2 }, { -385, 10, -2 }, { -32, 10, -2 }, { -72, 10, -2 }, { -33, 10, -2 }, { 13, 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 { 740047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 323, 413, 398, 328, 22, 598, 302, 65, 548, 490, 137, 109, 101, 5, 2, 294, 159, 158, 355, 179, 532, 4, 507, 16, 31, 422, 346, 96, 10, 317, 55, 235, 431, 547, 34, 116, 219, 25, 17, 467, 278, 255, 66, 351, 415, 569, 433, 59, 322, 324, 21, 35, 262, 464, 60, 192, 155, 93, 386, 498, 264, 205, 27, 552, 41, 183, 121, 216, 3, 274, 11, 613, 115, 403, 314, 23, 18, 538, 512, 36, 140, 254, 545, 165, 305, 583, 13, 576, 508, 337, 149, 341, 134, 151, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 0.44", "10 -0.29", "14 0.24", "15 0.27", "16 0.28", "18 0.35", "2 -0.34", "26 0.15", "3 -0.81", "4 -0.51", "5 -0.51", "6 0.27", "7 0.41", "8 0.14", "9 -0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78, 10, -1 } }, { 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 { "6", "1 19 hydrophobe", "1 3 cation", "1 4 acceptor", "4 11 12 13 17 hydrophobe", "5 1 4 5 14 18 rings", "6 3 6 7 8 9 10 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 } } }