PC-Compounds ::= { { id { id cid 50914303 }, 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, 67, 68, 69 }, element { cl, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 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, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 22, 18, 19, 8, 9, 14, 12, 15, 53, 13, 18, 20, 19, 21, 54, 10, 12, 35, 13, 16, 17, 11, 36, 37, 15, 19, 38, 39, 40, 41, 42, 18, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 22, 23, 24, 25, 55, 26, 27, 56, 29, 57, 58, 30, 31, 28, 59, 28, 60, 61, 62, 63, 64, 32, 65, 33, 66, 34, 67, 34, 68, 69 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 25, bottom 24, below 55, 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, 67, 68, 69 }, conformers { { x { { -29587, 10, -4 }, { -27618, 10, -4 }, { 3774, 10, -3 }, { -1376, 10, -3 }, { 10351, 10, -4 }, { -38353, 10, -4 }, { 41175, 10, -4 }, { -1423, 10, -4 }, { -24504, 10, -4 }, { 1057, 10, -3 }, { 23412, 10, -4 }, { -2107, 10, -4 }, { -38577, 10, -4 }, { -18346, 10, -4 }, { 21832, 10, -4 }, { -22203, 10, -4 }, { -2471, 10, -3 }, { -28385, 10, -4 }, { 34739, 10, -4 }, { -48767, 10, -4 }, { 52571, 10, -4 }, { -45859, 10, -4 }, { -62027, 10, -4 }, { 61993, 10, -4 }, { 48042, 10, -4 }, { -56208, 10, -4 }, { -72377, 10, -4 }, { -69469, 10, -4 }, { 66654, 10, -4 }, { 36456, 10, -4 }, { 5546, 10, -3 }, { 32287, 10, -4 }, { 51293, 10, -4 }, { 39706, 10, -4 }, { 411, 10, -4 }, { 11513, 10, -4 }, { 9283, 10, -4 }, { 25626, 10, -4 }, { -3536, 10, -4 }, { -10112, 10, -4 }, { -45814, 10, -4 }, { -42251, 10, -4 }, { -10308, 10, -4 }, { -23288, 10, -4 }, { 30887, 10, -4 }, { 20742, 10, -4 }, { -22309, 10, -4 }, { -30006, 10, -4 }, { -1258, 10, -3 }, { -32588, 10, -4 }, { -15486, 10, -4 }, { -27285, 10, -4 }, { 9596, 10, -4 }, { 37404, 10, -4 }, { 58052, 10, -4 }, { -64479, 10, -4 }, { 70769, 10, -4 }, { 56984, 10, -4 }, { -54114, 10, -4 }, { -82701, 10, -4 }, { -77529, 10, -4 }, { 7156, 10, -3 }, { 73854, 10, -4 }, { 58324, 10, -4 }, { 30555, 10, -4 }, { 64514, 10, -4 }, { 23285, 10, -4 }, { 57072, 10, -4 }, { 36466, 10, -4 } }, y { { -26154, 10, -4 }, { -7869, 10, -4 }, { 10928, 10, -4 }, { 14242, 10, -4 }, { 41215, 10, -4 }, { 2294, 10, -4 }, { 6544, 10, -4 }, { 22019, 10, -4 }, { 18679, 10, -4 }, { 12925, 10, -4 }, { 21201, 10, -4 }, { 33511, 10, -4 }, { 14815, 10, -4 }, { 12331, 10, -4 }, { 328, 10, -2 }, { 11225, 10, -4 }, { 33854, 10, -4 }, { 945, 10, -4 }, { 12374, 10, -4 }, { -7434, 10, -4 }, { -2233, 10, -4 }, { -20691, 10, -4 }, { -3366, 10, -4 }, { -1266, 10, -4 }, { -16486, 10, -4 }, { -29882, 10, -4 }, { -12556, 10, -4 }, { -25814, 10, -4 }, { 12997, 10, -4 }, { -21269, 10, -4 }, { -24822, 10, -4 }, { -3439, 10, -3 }, { -37941, 10, -4 }, { -42725, 10, -4 }, { 25973, 10, -4 }, { 5353, 10, -4 }, { 735, 10, -3 }, { 25419, 10, -4 }, { 30137, 10, -4 }, { 40587, 10, -4 }, { 14065, 10, -4 }, { 22494, 10, -4 }, { 9148, 10, -4 }, { 21122, 10, -4 }, { 38984, 10, -4 }, { 29168, 10, -4 }, { 356, 10, -4 }, { 13664, 10, -4 }, { 139, 10, -2 }, { 36092, 10, -4 }, { 37746, 10, -4 }, { 39653, 10, -4 }, { 48766, 10, -4 }, { 795, 10, -3 }, { 1151, 10, -4 }, { 6908, 10, -4 }, { -765, 10, -3 }, { -5026, 10, -4 }, { -4025, 10, -3 }, { -9394, 10, -4 }, { -3297, 10, -3 }, { 17221, 10, -4 }, { 13106, 10, -4 }, { 19522, 10, -4 }, { -15075, 10, -4 }, { -21221, 10, -4 }, { -38128, 10, -4 }, { -44434, 10, -4 }, { -52944, 10, -4 } }, z { { -4646, 10, -4 }, { 20719, 10, -4 }, { 17882, 10, -4 }, { -1533, 10, -4 }, { 828, 10, -3 }, { 2346, 10, -4 }, { -4722, 10, -4 }, { -1955, 10, -4 }, { -10708, 10, -4 }, { 944, 10, -4 }, { 1804, 10, -4 }, { 8176, 10, -4 }, { -5239, 10, -4 }, { 12174, 10, -4 }, { 11678, 10, -4 }, { -24034, 10, -4 }, { -13549, 10, -4 }, { 12169, 10, -4 }, { 606, 10, -3 }, { 529, 10, -4 }, { -3325, 10, -4 }, { -2686, 10, -4 }, { 2018, 10, -4 }, { -15445, 10, -4 }, { -883, 10, -4 }, { -441, 10, -3 }, { 293, 10, -4 }, { -2921, 10, -4 }, { -181, 10, -2 }, { -7003, 10, -4 }, { 7485, 10, -4 }, { -4753, 10, -4 }, { 9736, 10, -4 }, { 3617, 10, -4 }, { -12018, 10, -4 }, { -6954, 10, -4 }, { 10305, 10, -4 }, { -8099, 10, -4 }, { 18501, 10, -4 }, { 6087, 10, -4 }, { -1345, 10, -3 }, { 17, 10, -2 }, { 18907, 10, -4 }, { 16497, 10, -4 }, { 1152, 10, -3 }, { 2198, 10, -3 }, { -22634, 10, -4 }, { -31336, 10, -4 }, { -28551, 10, -4 }, { -20868, 10, -4 }, { -17934, 10, -4 }, { -4638, 10, -4 }, { 15092, 10, -4 }, { -14055, 10, -4 }, { 5573, 10, -4 }, { 4585, 10, -4 }, { -13836, 10, -4 }, { -24459, 10, -4 }, { -6918, 10, -4 }, { 1468, 10, -4 }, { -4261, 10, -4 }, { -9273, 10, -4 }, { -26346, 10, -4 }, { -20891, 10, -4 }, { -13698, 10, -4 }, { 12297, 10, -4 }, { -9543, 10, -4 }, { 16248, 10, -4 }, { 5362, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308E3FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1057895, 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 { 60896, 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 { "10169797 241 18059565885528651878", "10928967 22 18130497583521915638", "11377469 6 17775297049345160240", "117089 54 18340772520629666350", "11963148 33 18337101358599589758", "12107183 9 18200889383490726209", "12655387 17 18126582119948159269", "13533116 47 18058732553892598753", "1361 2 18268428104258775666", "13690498 29 18333449837481052797", "13782708 43 18335697261065486613", "14347332 77 18336542733672090427", "14556957 393 14779813937293141741", "14910302 57 18334566924077638613", "15250474 111 18193844743613254322", "15320467 1 18411979191198904615", "15361156 5 18186812374231689549", "15911013 46 18338239370650979547", "17909252 39 18341326704781027770", "21585483 132 17915161628689856343", "23559900 14 18198340865481698689", "23569914 152 17834920159442189751", "23569943 247 18335138670879028755", "25222932 49 18342739633146972182", "404807 14 18268998588049291579", "404807 78 18042699475695259890", "4394409 98 16746185789152336438", "439807 62 18334858285937338863", "4435113 14 17895764040056821299", "444735 86 18187359918074149514", "463206 1 18410016567179743602", "513202 73 18260549992393762965", "5309563 4 18343024380630246824", "5776283 40 18121790684465864508", "6422251 121 18334850602526111843", "6697151 62 17845917594639168617", "70251023 43 18336545023074905945", "7970288 3 18340201904000671114", "86090 222 18342171228695711920", "9831232 110 18336541707364914733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66991, 10, -2 }, { 1793, 10, -2 }, { 551, 10, -2 }, { 15, 10, -1 }, { 379, 10, -2 }, { 132, 10, -2 }, { -23, 10, -2 }, { 16, 10, 0 }, { -307, 10, -2 }, { -324, 10, -2 }, { 66, 10, -2 }, { -69, 10, -2 }, { -72, 10, -2 }, { -38, 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 { 1410488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3755, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 144, 116, 140, 41, 5, 34, 62, 32, 106, 145, 44, 37, 125, 126, 148, 149, 39, 139, 130, 135, 28, 109, 107, 73, 122, 42, 156, 147, 25, 153, 113, 68, 120, 104, 69, 118, 48, 7, 76, 96, 127, 115, 43, 63, 121, 35, 83, 56, 27, 124, 40, 53, 59, 92, 152, 61, 103, 6, 51, 86, 89, 87, 38, 30, 93, 18, 81, 123, 3, 141, 52, 150, 75, 112, 85, 117, 31, 47, 33, 154, 90, 134, 100, 72, 131, 36, 15, 50, 119, 136, 71, 8, 55, 88, 16, 97, 132, 78, 24, 80, 111, 19, 157, 99, 17, 66, 58, 101, 128, 91, 79, 151, 77, 22, 14, 2, 146, 65, 84, 110, 9, 70, 23, 133, 46, 60, 142, 137, 64, 57, 129, 4, 102, 95, 12, 108, 54, 98, 45, 20, 49, 26, 105, 29, 82, 67, 138, 94, 155, 114, 74, 10, 11, 21, 13 } } } } }, 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 -0.18", "11 0.06", "12 0.27", "13 0.3", "14 0.33", "15 0.27", "18 0.57", "19 0.57", "2 -0.57", "20 0.12", "21 0.44", "22 0.18", "23 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.81", "5 -0.9", "53 0.36", "54 0.37", "56 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "8 0.27", "9 0.27" } }, { 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 { 92, 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 { "12", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 donor", "3 9 16 17 hydrophobe", "6 20 22 23 26 27 28 rings", "6 25 30 31 32 33 34 rings", "6 4 6 9 13 14 18 rings", "6 5 8 10 11 12 15 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }