PC-Compounds ::= { { id { id cid 44143070 }, 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 }, element { o, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 13, 15, 20, 48, 22, 8, 9, 14, 10, 14, 12, 22, 44, 28, 53, 54, 16, 17, 29, 10, 11, 12, 13, 30, 18, 18, 31, 19, 20, 32, 33, 34, 35, 36, 37, 38, 39, 21, 40, 41, 42, 43, 45, 46, 47, 23, 24, 25, 26, 49, 27, 50, 28, 51, 28, 52 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 19, bottom 20, below 32, parity any, 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 }, conformers { { x { { -25703, 10, -4 }, { -20761, 10, -4 }, { 21176, 10, -4 }, { -24869, 10, -4 }, { -2702, 10, -4 }, { 14928, 10, -4 }, { 78921, 10, -4 }, { -38568, 10, -4 }, { -20541, 10, -4 }, { -6673, 10, -4 }, { -27359, 10, -4 }, { 1011, 10, -4 }, { -19554, 10, -4 }, { -13851, 10, -4 }, { -34833, 10, -4 }, { -41197, 10, -4 }, { -42493, 10, -4 }, { -562, 10, -3 }, { -45768, 10, -4 }, { -27138, 10, -4 }, { -53171, 10, -4 }, { 23947, 10, -4 }, { 38319, 10, -4 }, { 47975, 10, -4 }, { 42148, 10, -4 }, { 61459, 10, -4 }, { 55631, 10, -4 }, { 65287, 10, -4 }, { -45009, 10, -4 }, { -38161, 10, -4 }, { -14487, 10, -4 }, { -39693, 10, -4 }, { -35465, 10, -4 }, { -5181, 10, -3 }, { -38446, 10, -4 }, { -36811, 10, -4 }, { -40667, 10, -4 }, { -53135, 10, -4 }, { -498, 10, -4 }, { -52948, 10, -4 }, { -41317, 10, -4 }, { -33902, 10, -4 }, { -19441, 10, -4 }, { 18667, 10, -4 }, { -46487, 10, -4 }, { -61163, 10, -4 }, { -57712, 10, -4 }, { -15977, 10, -4 }, { 452, 10, -2 }, { 3503, 10, -3 }, { 68889, 10, -4 }, { 58502, 10, -4 }, { 85926, 10, -4 }, { 81703, 10, -4 } }, y { { 22793, 10, -4 }, { 26012, 10, -4 }, { 20031, 10, -4 }, { -2576, 10, -3 }, { -2674, 10, -3 }, { -2392, 10, -4 }, { -5728, 10, -4 }, { -30328, 10, -4 }, { -12837, 10, -4 }, { -13711, 10, -4 }, { -823, 10, -4 }, { -2006, 10, -4 }, { 10729, 10, -4 }, { -33687, 10, -4 }, { 27008, 10, -4 }, { -39995, 10, -4 }, { -36644, 10, -4 }, { 1017, 10, -3 }, { 35545, 10, -4 }, { 3494, 10, -3 }, { 28087, 10, -4 }, { 8264, 10, -4 }, { 4613, 10, -4 }, { 12398, 10, -4 }, { -6606, 10, -4 }, { 8965, 10, -4 }, { -10041, 10, -4 }, { -2256, 10, -4 }, { -216, 10, -2 }, { -481, 10, -4 }, { -44392, 10, -4 }, { 18441, 10, -4 }, { -49271, 10, -4 }, { -42659, 10, -4 }, { -35451, 10, -4 }, { -45791, 10, -4 }, { -297, 10, -2 }, { -39234, 10, -4 }, { 19654, 10, -4 }, { 38815, 10, -4 }, { 4455, 10, -3 }, { 41211, 10, -4 }, { 41247, 10, -4 }, { -1177, 10, -3 }, { 25436, 10, -4 }, { 34366, 10, -4 }, { 18904, 10, -4 }, { 31463, 10, -4 }, { 21148, 10, -4 }, { -12742, 10, -4 }, { 15104, 10, -4 }, { -1876, 10, -3 }, { -88, 10, -4 }, { -13862, 10, -4 } }, z { { 6482, 10, -4 }, { -2325, 10, -3 }, { 4327, 10, -4 }, { -86, 10, -4 }, { -137, 10, -3 }, { 987, 10, -4 }, { -1688, 10, -4 }, { 11, 10, -4 }, { 1425, 10, -4 }, { 587, 10, -4 }, { 3394, 10, -4 }, { 1761, 10, -4 }, { 4541, 10, -4 }, { -1724, 10, -4 }, { -3648, 10, -4 }, { 11583, 10, -4 }, { -13368, 10, -4 }, { 3742, 10, -4 }, { 2803, 10, -4 }, { -14175, 10, -4 }, { 13829, 10, -4 }, { 2265, 10, -4 }, { 123, 10, -3 }, { 7613, 10, -4 }, { -612, 10, -3 }, { 6644, 10, -4 }, { -7088, 10, -4 }, { -707, 10, -4 }, { 1516, 10, -4 }, { 4211, 10, -4 }, { -313, 10, -3 }, { -8492, 10, -4 }, { 10525, 10, -4 }, { 12046, 10, -4 }, { 21165, 10, -4 }, { -15378, 10, -4 }, { -21644, 10, -4 }, { -13434, 10, -4 }, { 4687, 10, -4 }, { -4807, 10, -4 }, { 721, 10, -3 }, { -20071, 10, -4 }, { -9603, 10, -4 }, { -159, 10, -4 }, { 22078, 10, -4 }, { 17897, 10, -4 }, { 9972, 10, -4 }, { -29726, 10, -4 }, { 13432, 10, -4 }, { -11559, 10, -4 }, { 11671, 10, -4 }, { -12912, 10, -4 }, { 2937, 10, -4 }, { -7014, 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 "02A191DE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854106, 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 { 66078, 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 { "10050765 1 18339924939288832088", "10165383 225 18340491041605811033", "10411042 1 18122907800969706635", "105312 117 18262513672315152372", "10835480 77 18201994435700407184", "1100329 8 18049720711530752034", "11101153 10 18117845632118283684", "11796584 16 18341614764459651738", "11809386 21 18334006207887344626", "12107183 9 18120085088427815674", "12293681 160 17630318632808768705", "12643181 29 18340206268663552174", "12760667 363 18270119161505999603", "12788726 201 18262787592238966579", "14347332 77 18339359789952965318", "14508225 48 18194108836577788965", "14713325 29 18408602569841507611", "14790565 3 17836934399375928769", "14856354 85 16299255435200797008", "14866123 147 18411703197063869187", "15042514 8 18337396066644242147", "15131766 46 15288495428351439127", "15230672 131 18191307070977716642", "15439362 3 17981326681492748596", "15927050 60 18269273470024537567", "16087824 20 18411135828533046757", "17844677 252 18339085999189581904", "19301676 85 17480035094344277782", "19301679 30 18193851550625703163", "21033648 29 18266727001031811840", "21236236 1 18342457045536087929", "21307412 95 17843143411106711838", "21703447 108 18123456431322204960", "23559900 14 18198614639375780096", "244849 19 17345450730586034496", "25019877 29 18201445740505324365", "255183 313 18269855180816484473", "283562 15 18337665421112856875", "3103668 31 18334845161556142735", "4073 2 18342176666261321592", "4214541 1 18413390947596920072", "4409770 3 18410570700335166403", "5104073 3 18202282529163055954", "513202 73 18263094351988653787", "5385378 56 18050577248141519145", "5969126 39 18200867500183881927", "59755656 520 18338514131961076404", "6669772 16 18055638317602523863", "6677587 24 15656561064997528431", "6698420 124 17986683566694968729", "7164475 11 18265335195219239164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 1488, 10, -2 }, { 528, 10, -2 }, { 113, 10, -2 }, { 2959, 10, -2 }, { 15, 10, -1 }, { 39, 10, -2 }, { -116, 10, -2 }, { -99, 10, -2 }, { -1296, 10, -2 }, { 58, 10, -2 }, { -109, 10, -2 }, { -5, 10, -1 }, { 52, 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 { 1150295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 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 { 2, 24, 12, 17, 22, 23, 16, 14, 13, 19, 7, 25, 15, 11, 6, 20, 8, 21, 1, 10, 9, 18, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.23", "11 -0.15", "12 0.12", "13 0.08", "14 0.04", "15 0.28", "18 -0.15", "2 -0.68", "20 0.28", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "3 -0.57", "30 0.15", "31 0.15", "39 0.15", "4 0.05", "44 0.37", "48 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "6 -0.55", "7 -0.9", "8 0.26", "9 -0.15" } }, { 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 { 8, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 5 14 cation", "3 8 16 17 hydrophobe", "5 4 5 9 10 14 rings", "6 23 24 25 26 27 28 rings", "6 9 10 11 12 13 18 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }