PC-Compounds ::= { { id { id cid 56593095 }, 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, 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 }, charge { { aid 2, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 17, 10, 10, 11, 12, 15, 13, 14, 17, 8, 9, 17, 19, 20, 26, 27, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 16, 18, 19, 21, 20, 42, 22, 24, 23, 43, 25, 44, 25, 45, 46, 47, 48, 49, 27, 28, 50, 29, 30, 31, 51, 32, 52, 33, 53, 33, 54 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8196, 10, -4 }, { -98108, 10, -4 }, { -92594, 10, -4 }, { 32917, 10, -4 }, { 6819, 10, -4 }, { -16486, 10, -4 }, { 70424, 10, -4 }, { -28181, 10, -4 }, { -16753, 10, -4 }, { -89596, 10, -4 }, { 28593, 10, -4 }, { 22206, 10, -4 }, { 17726, 10, -4 }, { 11134, 10, -4 }, { 45545, 10, -4 }, { 55191, 10, -4 }, { -5691, 10, -4 }, { 48358, 10, -4 }, { 67666, 10, -4 }, { 60841, 10, -4 }, { 52653, 10, -4 }, { 77244, 10, -4 }, { 62414, 10, -4 }, { 64309, 10, -4 }, { 74724, 10, -4 }, { -36172, 10, -4 }, { -29249, 10, -4 }, { -49758, 10, -4 }, { -5939, 10, -3 }, { -53327, 10, -4 }, { -72587, 10, -4 }, { -66524, 10, -4 }, { -76154, 10, -4 }, { 37023, 10, -4 }, { 2476, 10, -3 }, { 18031, 10, -4 }, { 26107, 10, -4 }, { 21828, 10, -4 }, { 13975, 10, -4 }, { 2882, 10, -4 }, { 14752, 10, -4 }, { 41048, 10, -4 }, { 43135, 10, -4 }, { 86968, 10, -4 }, { 60423, 10, -4 }, { 63702, 10, -4 }, { 74498, 10, -4 }, { 57464, 10, -4 }, { 82399, 10, -4 }, { -3244, 10, -3 }, { -56917, 10, -4 }, { -46022, 10, -4 }, { -79828, 10, -4 }, { -6894, 10, -3 } }, y { { 6771, 10, -4 }, { -1969, 10, -4 }, { 1928, 10, -3 }, { 1611, 10, -4 }, { -5472, 10, -4 }, { -5452, 10, -4 }, { 14747, 10, -4 }, { 147, 10, -3 }, { -17705, 10, -4 }, { 7165, 10, -4 }, { 4791, 10, -4 }, { 601, 10, -4 }, { -4974, 10, -4 }, { -8869, 10, -4 }, { 5737, 10, -4 }, { -344, 10, -3 }, { -636, 10, -4 }, { 19323, 10, -4 }, { 1568, 10, -4 }, { 23272, 10, -4 }, { -17261, 10, -4 }, { -7553, 10, -4 }, { -26156, 10, -4 }, { 37787, 10, -4 }, { -21293, 10, -4 }, { -6668, 10, -4 }, { -18281, 10, -4 }, { -315, 10, -3 }, { -13133, 10, -4 }, { 10254, 10, -4 }, { -9718, 10, -4 }, { 13671, 10, -4 }, { 3685, 10, -4 }, { 4083, 10, -4 }, { 15064, 10, -4 }, { 10597, 10, -4 }, { -3065, 10, -4 }, { -15122, 10, -4 }, { -2237, 10, -4 }, { -819, 10, -3 }, { -19212, 10, -4 }, { 26648, 10, -4 }, { -21369, 10, -4 }, { -3997, 10, -4 }, { -36829, 10, -4 }, { 41926, 10, -4 }, { 39371, 10, -4 }, { 43286, 10, -4 }, { -28163, 10, -4 }, { -26989, 10, -4 }, { -23654, 10, -4 }, { 18247, 10, -4 }, { -17759, 10, -4 }, { 24211, 10, -4 } }, z { { 2623, 10, -3 }, { -10742, 10, -4 }, { -10798, 10, -4 }, { 468, 10, -3 }, { 13028, 10, -4 }, { 9346, 10, -4 }, { -8325, 10, -4 }, { 9338, 10, -4 }, { 3534, 10, -4 }, { -9496, 10, -4 }, { 1834, 10, -3 }, { -5342, 10, -4 }, { 22718, 10, -4 }, { -602, 10, -4 }, { 279, 10, -4 }, { -4097, 10, -4 }, { 16795, 10, -4 }, { 337, 10, -4 }, { -8371, 10, -4 }, { -4027, 10, -4 }, { -4277, 10, -4 }, { -12715, 10, -4 }, { -8673, 10, -4 }, { -414, 10, -3 }, { -12895, 10, -4 }, { 2412, 10, -4 }, { -1102, 10, -4 }, { -625, 10, -4 }, { -208, 10, -3 }, { -2116, 10, -4 }, { -5029, 10, -4 }, { -5065, 10, -4 }, { -6522, 10, -4 }, { 25318, 10, -4 }, { 18699, 10, -4 }, { -7098, 10, -4 }, { -14915, 10, -4 }, { 23445, 10, -4 }, { 32636, 10, -4 }, { -7724, 10, -4 }, { -39, 10, -3 }, { 3613, 10, -4 }, { -1, 10, -1 }, { -16074, 10, -4 }, { -8791, 10, -4 }, { 5976, 10, -4 }, { -7826, 10, -4 }, { -10676, 10, -4 }, { -16338, 10, -4 }, { -6641, 10, -4 }, { -889, 10, -4 }, { -1112, 10, -4 }, { -607, 10, -3 }, { -617, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "035F8AC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1190212, 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 { 66146, 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 { "10 15 12396300357125297659", "106641 1 7853565816856547407", "10669705 176 18410855456703717247", "10670039 82 18271243816774075545", "10835480 77 18338803424490240496", "11135609 127 18270396218021457888", "11181472 205 18263924333344214673", "11297750 10 16558740183465882336", "11386260 185 18409738378771094372", "11408170 132 18272652328990642320", "11607047 191 17344042313318002984", "11719270 70 17418377969871543030", "11973864 48 18337121146521582235", "11991303 11 17774715471923170727", "12082328 90 18272370867668427549", "12133447 93 17168141170740796957", "12664476 115 17894348878761109116", "13668630 136 13830131707120863385", "13673619 4 15410895158873615785", "14040221 8 18338526240186053724", "14068700 675 16415483739767529016", "14400156 188 9222695293015432876", "150020 25 18333453153490794803", "15082195 135 18272654597355932144", "15131766 46 18053940938481100588", "15183329 4 18341897363646759682", "15347590 135 12468630604778582397", "15392192 104 13984669143972236385", "15706992 2 16805613530205162645", "1577012 14 17603857906686904139", "15840311 113 18187366549128907077", "16994733 274 16950272993511389097", "1754908 1 9079114484299774413", "1754911 235 18261106366873437501", "17686467 74 17095521825994875053", "18335252 114 18410853269742768469", "18393751 57 12973602235940028033", "20105231 36 17632292411848955599", "2026 5 14764358097793748341", "20505436 4 17676480666496848059", "21033648 29 17023469767531507776", "21585481 104 18409731742139058981", "21781055 127 15791725275294409416", "21792961 116 18130792239991114835", "21792965 169 18130525079886921156", "22224240 67 13839984409405669401", "23516275 100 17751076023709168460", "23559900 14 17845929740246707682", "23576562 1 18190736630653280165", "3004659 81 18272932709357126594", "3633792 109 18411142428990705370", "3711267 37 16950288373710026061", "4073 2 18115312314394012954", "4098825 35 18412545375330206431", "4149490 64 13541879370975512455", "439807 62 17847063276536875507", "474113 269 18190180093403497498", "4874694 18 18272087223897119734", "5219985 9 16128659647930981579", "5385378 56 15864059962904031320", "5470011 282 18343585169835193261", "57359948 33 17894639167448398892", "5758199 1 16298384656846611187", "59682541 35 8142077672437945997", "59682541 52 18413674604454024714", "6081469 158 18202001010445575709", "6126387 218 9727638302952063535", "6438161 24 16702014270916512650", "6697151 62 15985097557159176211", "9689198 14 17967251997045415875", "9937071 3 11959727201576895693", "9962374 69 13901893531850444521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62665, 10, -2 }, { 3048, 10, -2 }, { 248, 10, -2 }, { 153, 10, -2 }, { 4234, 10, -2 }, { 12, 10, -1 }, { -101, 10, -2 }, { 561, 10, -2 }, { 1841, 10, -2 }, { -545, 10, -2 }, { 82, 10, -2 }, { -36, 10, -2 }, { 4, 10, -2 }, { 137, 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 { 1386042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 172, 84, 45, 113, 140, 166, 148, 129, 85, 162, 43, 181, 150, 120, 13, 190, 25, 70, 179, 115, 152, 146, 22, 189, 183, 16, 48, 5, 108, 63, 191, 67, 44, 157, 192, 155, 187, 32, 95, 144, 49, 174, 178, 165, 122, 50, 97, 27, 149, 135, 126, 131, 96, 74, 136, 87, 159, 164, 156, 145, 177, 94, 76, 31, 79, 194, 147, 90, 154, 56, 53, 138, 163, 86, 124, 160, 10, 72, 132, 59, 117, 168, 188, 77, 54, 34, 20, 182, 176, 47, 116, 69, 66, 180, 99, 102, 28, 8, 139, 26, 105, 128, 19, 107, 123, 82, 73, 71, 62, 75, 68, 175, 114, 185, 35, 119, 158, 133, 161, 57, 61, 24, 103, 127, 78, 21, 14, 92, 51, 93, 171, 112, 186, 29, 36, 81, 111, 58, 37, 121, 7, 40, 153, 98, 64, 142, 184, 106, 3, 100, 83, 167, 33, 104, 170, 125, 2, 41, 109, 23, 91, 60, 52, 173, 141, 38, 6, 39, 193, 143, 110, 46, 89, 88, 42, 12, 101, 11, 134, 15, 4, 130, 118, 151, 65, 55, 137, 169, 30, 80, 18, 17, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.91", "11 0.37", "12 0.37", "13 0.3", "14 0.3", "15 0.1", "17 0.64", "18 -0.15", "19 0.31", "2 -0.52", "20 0.17", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 0.23", "27 0.14", "28 0.05", "29 -0.15", "3 -0.52", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.13", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.83", "7 -0.62", "8 -0.71", "9 -0.71" } }, { 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 { 62, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 6 8 9 26 27 rings", "6 16 19 21 22 23 25 rings", "6 28 29 30 31 32 33 rings", "6 4 5 11 12 13 14 rings", "6 7 15 16 18 19 20 rings" } } }, count { heavy-atom 33, 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 } } }