PC-Compounds ::= { { id { id cid 24881332 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { f, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 16, 18, 7, 58, 16, 17, 45, 8, 20, 21, 18, 53, 9, 27, 11, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 18, 43, 44, 22, 23, 20, 24, 25, 27, 26, 46, 47, 24, 48, 25, 49, 50, 51, 28, 29, 52, 30, 54, 31, 55, 32, 56, 32, 57 }, order { 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, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 36701, 10, -4 }, { -12339, 10, -4 }, { -110119, 10, -4 }, { -118208, 10, -4 }, { -5152, 10, -4 }, { 5952, 10, -3 }, { -105639, 10, -4 }, { 72283, 10, -4 }, { 72237, 10, -4 }, { -535, 10, -2 }, { -64191, 10, -4 }, { -39553, 10, -4 }, { -78097, 10, -4 }, { -28624, 10, -4 }, { -8895, 10, -3 }, { -14525, 10, -4 }, { 8911, 10, -4 }, { -102695, 10, -4 }, { 36633, 10, -4 }, { 50968, 10, -4 }, { 56414, 10, -4 }, { 14812, 10, -4 }, { 16873, 10, -4 }, { 28672, 10, -4 }, { 30734, 10, -4 }, { 51138, 10, -4 }, { 59261, 10, -4 }, { 38687, 10, -4 }, { 58713, 10, -4 }, { 33812, 10, -4 }, { 53837, 10, -4 }, { 41386, 10, -4 }, { -55764, 10, -4 }, { -53645, 10, -4 }, { -64186, 10, -4 }, { -61809, 10, -4 }, { -39329, 10, -4 }, { -37435, 10, -4 }, { -80569, 10, -4 }, { -78028, 10, -4 }, { -30374, 10, -4 }, { -29033, 10, -4 }, { -89411, 10, -4 }, { -86534, 10, -4 }, { -8645, 10, -4 }, { 49262, 10, -4 }, { 65514, 10, -4 }, { 9327, 10, -4 }, { 12403, 10, -4 }, { 33125, 10, -4 }, { 36801, 10, -4 }, { 56653, 10, -4 }, { -100188, 10, -4 }, { 32671, 10, -4 }, { 68471, 10, -4 }, { 24115, 10, -4 }, { 59739, 10, -4 }, { -115794, 10, -4 } }, y { { 49329, 10, -4 }, { -1294, 10, -4 }, { -49, 10, -2 }, { 10604, 10, -4 }, { -17021, 10, -4 }, { -8503, 10, -4 }, { 12341, 10, -4 }, { -10706, 10, -4 }, { -20438, 10, -4 }, { -7647, 10, -4 }, { 582, 10, -4 }, { -4817, 10, -4 }, { -2009, 10, -4 }, { -12645, 10, -4 }, { 6303, 10, -4 }, { -9536, 10, -4 }, { -16951, 10, -4 }, { 3878, 10, -4 }, { -16816, 10, -4 }, { -1674, 10, -3 }, { 1622, 10, -4 }, { -8723, 10, -4 }, { -25112, 10, -4 }, { -8655, 10, -4 }, { -25044, 10, -4 }, { 14386, 10, -4 }, { -24244, 10, -4 }, { 1933, 10, -3 }, { 21246, 10, -4 }, { 31135, 10, -4 }, { 3305, 10, -3 }, { 37994, 10, -4 }, { -18332, 10, -4 }, { -5265, 10, -4 }, { -1912, 10, -4 }, { 11255, 10, -4 }, { -7304, 10, -4 }, { 5923, 10, -4 }, { -1266, 10, -3 }, { 236, 10, -4 }, { -23402, 10, -4 }, { -10411, 10, -4 }, { 39, 10, -2 }, { 16978, 10, -4 }, { -23343, 10, -4 }, { -2728, 10, -4 }, { 382, 10, -3 }, { -2151, 10, -4 }, { -31569, 10, -4 }, { -2194, 10, -4 }, { -31457, 10, -4 }, { -3207, 10, -3 }, { 20344, 10, -4 }, { 14087, 10, -4 }, { 17601, 10, -4 }, { 34982, 10, -4 }, { 38405, 10, -4 }, { 4888, 10, -4 } }, z { { 8328, 10, -4 }, { 11665, 10, -4 }, { 6233, 10, -4 }, { -1445, 10, -3 }, { -4218, 10, -4 }, { -455, 10, -3 }, { -8506, 10, -4 }, { -1, 10, -1 }, { 8044, 10, -4 }, { -417, 10, -4 }, { 681, 10, -3 }, { 5249, 10, -4 }, { 944, 10, -4 }, { -2021, 10, -4 }, { 7769, 10, -4 }, { 2848, 10, -4 }, { -2633, 10, -4 }, { 1881, 10, -4 }, { 484, 10, -4 }, { 2102, 10, -4 }, { -14341, 10, -4 }, { 6962, 10, -4 }, { -10668, 10, -4 }, { 8521, 10, -4 }, { -911, 10, -3 }, { -8271, 10, -4 }, { 10054, 10, -4 }, { -12157, 10, -4 }, { 1222, 10, -4 }, { -6548, 10, -4 }, { 683, 10, -3 }, { 2945, 10, -4 }, { 56, 10, -3 }, { -11122, 10, -4 }, { 1749, 10, -3 }, { 5971, 10, -4 }, { 15932, 10, -4 }, { 4498, 10, -4 }, { 1856, 10, -4 }, { -9797, 10, -4 }, { -783, 10, -4 }, { -12753, 10, -4 }, { 18458, 10, -4 }, { 7049, 10, -4 }, { -11389, 10, -4 }, { -21419, 10, -4 }, { -20061, 10, -4 }, { 1356, 10, -3 }, { -18185, 10, -4 }, { 16052, 10, -4 }, { -1546, 10, -3 }, { 17025, 10, -4 }, { -11499, 10, -4 }, { -19535, 10, -4 }, { 4308, 10, -4 }, { -9564, 10, -4 }, { 14208, 10, -4 }, { -21935, 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 "017BA8B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65322, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 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 { "10162869 55 18201718436511164131", "10673678 19 18200601418153519434", "11135609 127 18271803561927168968", "11211813 74 18409166624050079317", "11456790 92 18113618950564689218", "11966995 178 18341906198473550461", "12013929 2 17967817089755806891", "12082328 90 10735882747545573059", "12522641 24 17821722802082022394", "12664476 115 18040151812067655157", "12925494 130 18265336294925974418", "13617811 41 15913336788073424489", "13944108 23 18264214785183337300", "14142895 15 18342739663691816559", "15145343 6 18409452484625912137", "15840311 113 18335423478375015109", "16120349 18 18411699890070757327", "16758388 162 18187638059792404251", "17686467 74 18113621219225214665", "20812841 46 18187365423899981970", "21033648 29 17313949752884287730", "21344244 78 18190725463944636962", "21362267 2 18336815469256517685", "21792934 111 18260261941041335425", "22122407 14 18339657684383641474", "335507 130 18130503055632062229", "3711267 37 17917722279928123449", "4625314 4 18409168831695060827", "4760202 170 18410005551490917133", "57676310 18 18200600198578623561", "58083652 198 18412270532479762617", "59520647 33 17913780414088418009", "59521099 67 18201720644346290608", "60111433 81 17559102406180370832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60876, 10, -2 }, { 341, 10, -1 }, { 405, 10, -2 }, { 112, 10, -2 }, { 13754, 10, -2 }, { 494, 10, -2 }, { 16, 10, -2 }, { 1035, 10, -2 }, { 208, 10, -2 }, { -1134, 10, -2 }, { -35, 10, -2 }, { -2, 10, -1 }, { 7, 10, -2 }, { 45, 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 { 1279226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3428, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 127, 29, 92, 126, 68, 111, 39, 85, 74, 105, 65, 79, 134, 87, 94, 30, 98, 91, 81, 96, 109, 18, 137, 86, 90, 8, 133, 83, 123, 24, 131, 22, 62, 132, 100, 113, 95, 89, 120, 61, 135, 27, 99, 55, 138, 108, 60, 129, 110, 136, 114, 25, 130, 119, 70, 28, 15, 139, 34, 124, 47, 116, 3, 33, 80, 112, 69, 101, 75, 54, 140, 121, 63, 59, 88, 41, 77, 71, 42, 118, 23, 58, 45, 12, 67, 44, 48, 115, 49, 31, 72, 117, 56, 5, 43, 107, 13, 128, 93, 97, 11, 106, 66, 2, 104, 78, 7, 36, 102, 19, 50, 37, 122, 53, 17, 9, 84, 26, 73, 21, 82, 6, 20, 35, 103, 64, 76, 38, 4, 10, 46, 57, 40, 51, 125, 32, 16, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "14 0.06", "15 0.06", "16 0.57", "17 0.12", "18 0.57", "19 0.05", "2 -0.57", "20 -0.2", "21 0.4", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "4 -0.44", "45 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "6 0.31", "7 -0.39", "8 -0.42", "9 -0.23" } }, { 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 { 13, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 7 donor", "3 10 12 14 hydrophobe", "3 11 13 15 hydrophobe", "5 6 8 9 20 27 rings", "6 17 19 22 23 24 25 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 9 } } }