PC-Compounds ::= { { id { id cid 44144127 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { cl, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 32, 15, 17, 25, 17, 18, 26, 8, 9, 15, 15, 20, 46, 10, 12, 38, 11, 13, 39, 11, 40, 41, 42, 43, 14, 44, 45, 14, 17, 16, 18, 19, 21, 22, 47, 24, 48, 49, 23, 50, 23, 51, 52, 27, 28, 53, 54, 55, 29, 56, 57, 30, 58, 31, 59, 33, 34, 32, 60, 32, 61, 35, 62, 36, 63, 37, 64, 37, 65, 66 }, order { single, double, 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, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 13, bottom 11, below 39, parity counterclockwise, 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, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -55527, 10, -4 }, { -7182, 10, -4 }, { 40161, 10, -4 }, { 23075, 10, -4 }, { 3432, 10, -4 }, { 9762, 10, -4 }, { -12419, 10, -4 }, { 15549, 10, -4 }, { 20656, 10, -4 }, { 2919, 10, -3 }, { 31953, 10, -4 }, { 17196, 10, -4 }, { 24026, 10, -4 }, { 22562, 10, -4 }, { -3535, 10, -4 }, { 25724, 10, -4 }, { 28788, 10, -4 }, { 16087, 10, -4 }, { 38597, 10, -4 }, { -2663, 10, -3 }, { 19321, 10, -4 }, { 41832, 10, -4 }, { 32195, 10, -4 }, { -33845, 10, -4 }, { 46061, 10, -4 }, { -3491, 10, -4 }, { -4545, 10, -3 }, { -28948, 10, -4 }, { -13261, 10, -4 }, { -52156, 10, -4 }, { -35654, 10, -4 }, { -47258, 10, -4 }, { -25062, 10, -4 }, { -10544, 10, -4 }, { -34147, 10, -4 }, { -19627, 10, -4 }, { -31429, 10, -4 }, { 9594, 10, -4 }, { 1798, 10, -3 }, { 28586, 10, -4 }, { 37165, 10, -4 }, { 31248, 10, -4 }, { 41989, 10, -4 }, { 23755, 10, -4 }, { 7378, 10, -4 }, { -9078, 10, -4 }, { 46224, 10, -4 }, { -30449, 10, -4 }, { -28243, 10, -4 }, { 1208, 10, -3 }, { 51851, 10, -4 }, { 34702, 10, -4 }, { 48871, 10, -4 }, { 39132, 10, -4 }, { 55079, 10, -4 }, { -8815, 10, -4 }, { 3287, 10, -4 }, { -49366, 10, -4 }, { -20025, 10, -4 }, { -61181, 10, -4 }, { -3173, 10, -3 }, { -27289, 10, -4 }, { -1501, 10, -4 }, { -43342, 10, -4 }, { -17525, 10, -4 }, { -38505, 10, -4 } }, y { { 19682, 10, -4 }, { -24366, 10, -4 }, { -5298, 10, -4 }, { 10288, 10, -4 }, { 18054, 10, -4 }, { -26324, 10, -4 }, { -30775, 10, -4 }, { -26873, 10, -4 }, { -22519, 10, -4 }, { -33592, 10, -4 }, { -31652, 10, -4 }, { -12215, 10, -4 }, { -8025, 10, -4 }, { -3212, 10, -4 }, { -26981, 10, -4 }, { 10569, 10, -4 }, { 229, 10, -4 }, { 20635, 10, -4 }, { 13486, 10, -4 }, { -31946, 10, -4 }, { 3362, 10, -3 }, { 26472, 10, -4 }, { 3654, 10, -3 }, { -19051, 10, -4 }, { 1653, 10, -4 }, { 28735, 10, -4 }, { -15962, 10, -4 }, { -10161, 10, -4 }, { 23019, 10, -4 }, { -3984, 10, -4 }, { 1817, 10, -4 }, { 4906, 10, -4 }, { 29871, 10, -4 }, { 10857, 10, -4 }, { 2456, 10, -3 }, { 5547, 10, -4 }, { 12397, 10, -4 }, { -32548, 10, -4 }, { -23931, 10, -4 }, { -44323, 10, -4 }, { -29434, 10, -4 }, { -41378, 10, -4 }, { -27701, 10, -4 }, { -11834, 10, -4 }, { -8367, 10, -4 }, { -32848, 10, -4 }, { 5752, 10, -4 }, { -39698, 10, -4 }, { -35225, 10, -4 }, { 41711, 10, -4 }, { 28742, 10, -4 }, { 46634, 10, -4 }, { 11798, 10, -4 }, { 189, 10, -3 }, { -3755, 10, -4 }, { 34524, 10, -4 }, { 3525, 10, -3 }, { -2281, 10, -3 }, { -1232, 10, -3 }, { -1703, 10, -4 }, { 8644, 10, -4 }, { 39356, 10, -4 }, { 5264, 10, -4 }, { 29887, 10, -4 }, { -39, 10, -2 }, { 8257, 10, -4 } }, z { { 15019, 10, -4 }, { -14773, 10, -4 }, { -21075, 10, -4 }, { -20021, 10, -4 }, { 672, 10, -3 }, { 687, 10, -4 }, { 6701, 10, -4 }, { 14097, 10, -4 }, { -8226, 10, -4 }, { 11584, 10, -4 }, { -3448, 10, -4 }, { 18722, 10, -4 }, { -499, 10, -3 }, { 7583, 10, -4 }, { -3275, 10, -4 }, { 11674, 10, -4 }, { -1618, 10, -3 }, { 11099, 10, -4 }, { 16183, 10, -4 }, { 4359, 10, -4 }, { 15032, 10, -4 }, { 20116, 10, -4 }, { 19541, 10, -4 }, { 702, 10, -3 }, { -32111, 10, -4 }, { 298, 10, -4 }, { -78, 10, -4 }, { 16587, 10, -4 }, { -9553, 10, -4 }, { 2392, 10, -4 }, { 19057, 10, -4 }, { 1196, 10, -3 }, { -12444, 10, -4 }, { -15817, 10, -4 }, { -21601, 10, -4 }, { -24974, 10, -4 }, { -27866, 10, -4 }, { 21273, 10, -4 }, { -1874, 10, -3 }, { 13754, 10, -4 }, { 17828, 10, -4 }, { -8474, 10, -4 }, { -5317, 10, -4 }, { 27502, 10, -4 }, { 21782, 10, -4 }, { 16029, 10, -4 }, { 16696, 10, -4 }, { 11088, 10, -4 }, { -5971, 10, -4 }, { 15044, 10, -4 }, { 23642, 10, -4 }, { 2267, 10, -3 }, { -29126, 10, -4 }, { -40576, 10, -4 }, { -35103, 10, -4 }, { 7935, 10, -4 }, { -5372, 10, -4 }, { -7553, 10, -4 }, { 22392, 10, -4 }, { -322, 10, -3 }, { 26551, 10, -4 }, { -763, 10, -3 }, { -13758, 10, -4 }, { -23841, 10, -4 }, { -29893, 10, -4 }, { -34988, 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 "02A195FF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1158861, 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 { 40598, 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 { "10032420 55 18262818280064534872", "10675989 125 15669826474791673148", "11370993 70 18056194911067299897", "11513181 2 17630896099524537135", "12422481 6 18041544953508808120", "13726171 33 17168441397460994821", "14020679 6 17691967060378286329", "144659 39 17458891725932486125", "14725015 67 17971738983828962811", "15406563 190 17531257106471031805", "15815584 197 18199729419934767888", "17974551 9 16737728487588134947", "20764821 26 18191572074200166891", "238 59 18052786257485859549", "25223398 141 18040991839468389796", "35225 105 17701270126817559321", "469060 322 17970332927210453111", "5081480 168 17560806485650734886", "513532 50 18131359630175666591", "5252454 2 18335150782000597467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72987, 10, -2 }, { 963, 10, -2 }, { 499, 10, -2 }, { 285, 10, -2 }, { 648, 10, -2 }, { 54, 10, -2 }, { -169, 10, -2 }, { -2, 10, 0 }, { 127, 10, -2 }, { -19, 10, -1 }, { 156, 10, -2 }, { -104, 10, -2 }, { -151, 10, -2 }, { 257, 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 { 1584201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 60, 14, 64, 86, 4, 25, 19, 82, 61, 50, 73, 12, 18, 53, 67, 52, 9, 75, 47, 33, 28, 63, 87, 7, 78, 20, 37, 70, 56, 59, 34, 16, 40, 38, 62, 30, 83, 13, 29, 10, 31, 69, 44, 17, 48, 51, 81, 22, 88, 55, 68, 91, 79, 15, 58, 6, 35, 21, 39, 74, 84, 42, 71, 1, 46, 23, 43, 80, 77, 54, 57, 89, 72, 65, 5, 76, 26, 32, 27, 45, 11, 36, 66, 24, 8, 85, 90, 3, 49, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.18", "12 0.14", "13 -0.12", "14 -0.17", "15 0.69", "16 0.03", "17 0.71", "18 0.08", "19 -0.15", "2 -0.57", "20 0.44", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.28", "26 0.42", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "46 0.37", "47 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.73", "8 0.3", "9 0.44" } }, { 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 { 108, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 16 18 19 21 22 23 rings", "6 24 27 28 30 31 32 rings", "6 29 33 34 35 36 37 rings", "8 6 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }