PC-Compounds ::= { { id { id cid 1254872 }, 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 }, element { cl, o, o, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 15, 14, 17, 25, 24, 27, 23, 9, 10, 13, 11, 12, 14, 20, 23, 45, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 19, 41, 21, 20, 42, 20, 43, 22, 44, 25, 46, 24, 28, 47, 27, 28, 29, 30, 48, 31, 49, 32, 50, 32, 51, 52 }, order { single, double, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 10209, 10, -4 }, { 74496, 10, -4 }, { 63447, 10, -4 }, { -55804, 10, -4 }, { -31686, 10, -4 }, { 26516, 10, -4 }, { 54659, 10, -4 }, { -29378, 10, -4 }, { 3458, 10, -3 }, { 33015, 10, -4 }, { 48189, 10, -4 }, { 46694, 10, -4 }, { 12585, 10, -4 }, { 67535, 10, -4 }, { 3815, 10, -4 }, { 6669, 10, -4 }, { 72537, 10, -4 }, { -10031, 10, -4 }, { -7177, 10, -4 }, { -15528, 10, -4 }, { 85253, 10, -4 }, { 83958, 10, -4 }, { -36774, 10, -4 }, { -51389, 10, -4 }, { 70501, 10, -4 }, { -73181, 10, -4 }, { -69376, 10, -4 }, { -61109, 10, -4 }, { -86881, 10, -4 }, { -78324, 10, -4 }, { -96124, 10, -4 }, { -91896, 10, -4 }, { 29478, 10, -4 }, { 35897, 10, -4 }, { 34147, 10, -4 }, { 26863, 10, -4 }, { 54537, 10, -4 }, { 46882, 10, -4 }, { 45599, 10, -4 }, { 51887, 10, -4 }, { 12986, 10, -4 }, { -16565, 10, -4 }, { -10586, 10, -4 }, { 94371, 10, -4 }, { -34771, 10, -4 }, { 91843, 10, -4 }, { 64644, 10, -4 }, { -60035, 10, -4 }, { -90316, 10, -4 }, { -74969, 10, -4 }, { -106747, 10, -4 }, { -99295, 10, -4 } }, y { { -33001, 10, -4 }, { -12962, 10, -4 }, { 1656, 10, -3 }, { -3703, 10, -4 }, { 20346, 10, -4 }, { -8323, 10, -4 }, { -9831, 10, -4 }, { -1903, 10, -4 }, { 218, 10, -4 }, { -1273, 10, -3 }, { -6211, 10, -4 }, { -18857, 10, -4 }, { -6956, 10, -4 }, { -5978, 10, -4 }, { -17574, 10, -4 }, { 5412, 10, -4 }, { 6838, 10, -4 }, { -15905, 10, -4 }, { 708, 10, -3 }, { -3578, 10, -4 }, { 11124, 10, -4 }, { 24501, 10, -4 }, { 965, 10, -3 }, { 8257, 10, -4 }, { 27336, 10, -4 }, { 10301, 10, -4 }, { -2518, 10, -4 }, { 17231, 10, -4 }, { 1344, 10, -3 }, { -12569, 10, -4 }, { 3534, 10, -4 }, { -9229, 10, -4 }, { 1693, 10, -4 }, { 10059, 10, -4 }, { -4094, 10, -4 }, { -20163, 10, -4 }, { 233, 10, -4 }, { -15538, 10, -4 }, { -28268, 10, -4 }, { -21061, 10, -4 }, { 13854, 10, -4 }, { -24204, 10, -4 }, { 16924, 10, -4 }, { 5425, 10, -4 }, { -1013, 10, -3 }, { 31232, 10, -4 }, { 36079, 10, -4 }, { 27474, 10, -4 }, { 23315, 10, -4 }, { -22444, 10, -4 }, { 5832, 10, -4 }, { -16711, 10, -4 } }, z { { 7925, 10, -4 }, { -1247, 10, -3 }, { 2218, 10, -4 }, { 1578, 10, -4 }, { -69, 10, -2 }, { 23, 10, -3 }, { -981, 10, -4 }, { -364, 10, -4 }, { 907, 10, -3 }, { -12224, 10, -4 }, { 11663, 10, -4 }, { -9256, 10, -4 }, { 153, 10, -4 }, { -5079, 10, -4 }, { 3503, 10, -4 }, { -3372, 10, -4 }, { -242, 10, -4 }, { 3333, 10, -4 }, { -3543, 10, -4 }, { -191, 10, -4 }, { 2416, 10, -4 }, { 6854, 10, -4 }, { -3613, 10, -4 }, { -2415, 10, -4 }, { 6556, 10, -4 }, { -1927, 10, -4 }, { 191, 10, -3 }, { -4732, 10, -4 }, { -2206, 10, -4 }, { 5536, 10, -4 }, { 1386, 10, -4 }, { 5187, 10, -4 }, { 18664, 10, -4 }, { 4412, 10, -4 }, { -18899, 10, -4 }, { -17437, 10, -4 }, { 17791, 10, -4 }, { 17298, 10, -4 }, { -3735, 10, -4 }, { -1864, 10, -3 }, { -6078, 10, -4 }, { 5944, 10, -4 }, { -6395, 10, -4 }, { 1336, 10, -4 }, { 226, 10, -3 }, { 9893, 10, -4 }, { 8991, 10, -4 }, { -801, 10, -3 }, { -5137, 10, -4 }, { 847, 10, -3 }, { 1211, 10, -4 }, { 7924, 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 "001325D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9188, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5593, 10, -2 } }, { 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 18261107482926578803", "10162869 55 16226051119533980783", "10209105 3 9943263518852103260", "10299344 5 14261346938887535631", "106641 1 17894629274941385481", "11315181 36 18272371954759403129", "11408170 108 13262663804186026048", "11409948 8 18263085569101786627", "12013929 94 18201156646716143855", "12373685 5 15213021561512868121", "12522641 33 17988646272592419039", "12838862 33 17603859010525050039", "13811026 1 18260270771873735475", "14118638 360 15769504131678736579", "14142895 15 18343018930063618860", "14190465 44 17895483642989638294", "14216079 64 9295292742439071500", "14251764 18 17385444315121679379", "14671636 106 18341048623335285455", "14849402 71 18343584074872559313", "14856354 85 15338828786476688469", "14918687 75 17917426588921191375", "14937079 2 18261393390157454700", "150020 25 18411985732712898391", "15183329 4 16415476026254210079", "15347591 1 18044932364577464913", "15444296 7 18411139172962533565", "15530121 191 18411132528675480500", "15840311 113 18186524319955639804", "15849732 13 18408324380419567079", "16728433 110 18407761457011746829", "1754911 235 18343016688380730349", "17686467 74 18187085066622668041", "18335252 98 18413392025138144399", "18608769 82 18409448102962814219", "19302320 297 18263353841977828656", "21033648 29 18199454637007058776", "21130935 74 18115305562520690579", "21521721 280 18341896281468163674", "21795232 338 18059571464718063135", "22224240 67 18040997332330699795", "24771293 8 18260831475818354037", "249057 3 15841545301545336209", "28498 318 9295290538413895496", "3092352 35 17060339621387623423", "3146122 72 15984526941411506664", "3418910 222 18201729448628775537", "34797466 226 17917715682546782300", "3552219 110 17775293746610067241", "4073 2 18410856581231534619", "437795 160 17531250612469170867", "44280117 145 18201998885718866975", "45270241 37 18201726141824710630", "5109719 28 18410017632325936216", "5758199 1 18334575728966388891", "57634706 280 18408038529240791162", "59682541 35 18113903767046957273", "6691757 9 15502386608486030089", "67123 10 18412544319190264061", "9663363 56 17894348892342121537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62199, 10, -2 }, { 3339, 10, -2 }, { 25, 10, -1 }, { 91, 10, -2 }, { 2291, 10, -2 }, { 21, 10, -2 }, { -3, 10, -2 }, { -1433, 10, -2 }, { 214, 10, -2 }, { -336, 10, -2 }, { 32, 10, -2 }, { -93, 10, -2 }, { 18, 10, -2 }, { 241, 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 { 1366729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3357, 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 { 1, 16, 37, 31, 24, 12, 9, 32, 27, 30, 15, 35, 17, 20, 18, 22, 10, 14, 33, 25, 13, 29, 39, 6, 28, 23, 26, 4, 36, 2, 38, 7, 21, 3, 8, 5, 11, 34, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 0.37", "11 0.3", "12 0.3", "13 0.1", "14 0.71", "15 0.18", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 0.71", "24 0.05", "25 -0.01", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.28", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.84", "7 -0.66", "8 -0.55", "9 0.37" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "5 3 17 21 22 25 rings", "5 4 24 26 27 28 rings", "6 13 15 16 18 19 20 rings", "6 26 27 29 30 31 32 rings", "6 6 7 9 10 11 12 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 2 } } }