PC-Compound ::= { id { id cid 5280443 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 7, 8, 12, 28, 10, 14, 29, 20, 30, 7, 10, 12, 13, 9, 11, 16, 17, 11, 21, 15, 14, 22, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, double, 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 }, conformers { { x { { -681, 10, -4 }, { -41237, 10, -4 }, { -17265, 10, -4 }, { -4331, 10, -3 }, { 62534, 10, -4 }, { -20651, 10, -4 }, { -14328, 10, -4 }, { 7138, 10, -4 }, { 21664, 10, -4 }, { -12389, 10, -4 }, { 2238, 10, -4 }, { -34593, 10, -4 }, { -21933, 10, -4 }, { -35862, 10, -4 }, { -42176, 10, -4 }, { 3043, 10, -3 }, { 26702, 10, -4 }, { 44151, 10, -4 }, { 40423, 10, -4 }, { 49148, 10, -4 }, { 8368, 10, -4 }, { -17039, 10, -4 }, { -53033, 10, -4 }, { 26918, 10, -4 }, { 20141, 10, -4 }, { 50842, 10, -4 }, { 44259, 10, -4 }, { -34973, 10, -4 }, { -52737, 10, -4 }, { 67054, 10, -4 } }, y { { 78, 10, -2 }, { -18702, 10, -4 }, { -29343, 10, -4 }, { 28645, 10, -4 }, { 649, 10, -3 }, { -6003, 10, -4 }, { 6394, 10, -4 }, { -3621, 10, -4 }, { -973, 10, -4 }, { -18145, 10, -4 }, { -16099, 10, -4 }, { -6835, 10, -4 }, { 18062, 10, -4 }, { 17275, 10, -4 }, { 4853, 10, -4 }, { -10335, 10, -4 }, { 10909, 10, -4 }, { -7831, 10, -4 }, { 13414, 10, -4 }, { 4043, 10, -4 }, { -25001, 10, -4 }, { 2775, 10, -3 }, { 4227, 10, -4 }, { -196, 10, -2 }, { 1835, 10, -3 }, { -15187, 10, -4 }, { 22675, 10, -4 }, { -26081, 10, -4 }, { 26256, 10, -4 }, { -1037, 10, -4 } }, z { { -476, 10, -4 }, { 1093, 10, -4 }, { 1829, 10, -4 }, { -199, 10, -3 }, { -391, 10, -4 }, { 351, 10, -4 }, { -429, 10, -4 }, { 367, 10, -4 }, { 176, 10, -4 }, { 1154, 10, -4 }, { 1094, 10, -4 }, { 353, 10, -4 }, { -1218, 10, -4 }, { -1217, 10, -4 }, { -433, 10, -4 }, { -5363, 10, -4 }, { 5521, 10, -4 }, { -555, 10, -3 }, { 5331, 10, -4 }, { -203, 10, -4 }, { 1876, 10, -4 }, { -1831, 10, -4 }, { -434, 10, -4 }, { -9827, 10, -4 }, { 9973, 10, -4 }, { -9936, 10, -4 }, { 9526, 10, -4 }, { 162, 10, -3 }, { -1869, 10, -4 }, { -4576, 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 "005092BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 607436, 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 { 40625, 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 { "10014705 185 18335983090743610973", "10319926 262 18339344337187947850", "10411042 1 17833271196427205891", "10493431 412 18339369544277550625", "10498660 4 18336260146151624709", "10608611 8 18342173405853837512", "10646746 165 18410292501880224548", "11315181 36 17967532415338923724", "12107183 9 17973996255225508682", "12173636 292 18409726227717107541", "12236239 1 17458341966376888130", "12390115 104 18270696268119625369", "12403259 415 18202279234227041088", "12500047 106 18411979165633848254", "13073987 5 18334573538601782738", "13140716 1 17974859676764465403", "13544592 145 18269848531875060550", "14508225 48 18124582335750861655", "14790565 3 17908712730609502257", "15042514 8 18192436496683379403", "15196674 1 18411138009184468990", "15375358 24 18272089392275024390", "17844677 252 18338524131077601056", "18186145 218 18201727210401115800", "200 152 17060622204808618226", "20510252 161 18342459253144016673", "20645477 56 18410013234284757832", "20645477 70 17203058396143606462", "21033648 29 18271516554985427096", "21065198 57 18411699920035301594", "21236236 1 18412826893710328947", "21267235 1 18337116777299593123", "21279426 13 18269277859449011198", "21421861 104 17750502976618702298", "23402539 116 18412538829647092654", "23402655 69 18131067100338114972", "23557571 272 18342746247148492668", "23559900 14 18271807861775124550", "245318 6 16448986100328701468", "283562 15 18410291424461079675", "2916195 48 18342730849902058064", "3004659 81 18335425613612532158", "335352 9 18267022748231475478", "350125 39 18410298038462750009", "3545911 37 18342460348455732712", "4028521 119 18341892965631935697", "4214541 1 18411419514231212472", "474 4 16879077545412114420", "495365 180 17346021334593014002", "5104073 3 18410011005465809410", "542803 24 17530686524359763644", "559249 180 18337386046670377618", "633830 44 18199743644401676445", "69090 78 18272086119177836790", "77779 3 18412263930592437412", "9709674 26 18342463655380539086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1096, 10, -2 }, { 241, 10, -2 }, { 66, 10, -2 }, { 909, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { -375, 10, -2 }, { 48, 10, -2 }, { -284, 10, -2 }, { -6, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { 71, 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 { 85639, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.16", "10 0.47", "11 -0.14", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 0.08", "8 0.05", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 1 6 7 8 10 11 rings", "6 6 7 12 13 14 15 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 57 } }