PC-Compounds ::= { { id { id cid 68769283 }, 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 }, element { br, p, o, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 5, 6, 7, 8, 8, 21, 12, 15, 24, 25, 9, 17, 10, 11, 12, 18, 13, 14, 14, 19, 20, 16, 22, 23, 26, 27, 28 }, order { 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 } }, stereo { tetrahedral { center 8, above 2, top 3, bottom 9, below 17, 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 }, conformers { { x { { 16298, 10, -4 }, { 28359, 10, -4 }, { 15479, 10, -4 }, { -28954, 10, -4 }, { 20609, 10, -4 }, { 40642, 10, -4 }, { 32302, 10, -4 }, { 17459, 10, -4 }, { 4278, 10, -4 }, { -623, 10, -3 }, { 2318, 10, -4 }, { -18698, 10, -4 }, { -1015, 10, -3 }, { -20657, 10, -4 }, { -42165, 10, -4 }, { -50891, 10, -4 }, { 2282, 10, -3 }, { -4929, 10, -4 }, { -11844, 10, -4 }, { -30115, 10, -4 }, { 24245, 10, -4 }, { -4615, 10, -3 }, { -42388, 10, -4 }, { 24562, 10, -4 }, { 48225, 10, -4 }, { -46941, 10, -4 }, { -51047, 10, -4 }, { -61146, 10, -4 } }, y { { 30083, 10, -4 }, { -7285, 10, -4 }, { -1305, 10, -3 }, { -9058, 10, -4 }, { -20053, 10, -4 }, { -14034, 10, -4 }, { 3181, 10, -4 }, { -1614, 10, -4 }, { 3891, 10, -4 }, { -505, 10, -3 }, { 17546, 10, -4 }, { -338, 10, -4 }, { 2226, 10, -3 }, { 13318, 10, -4 }, { -418, 10, -3 }, { -15617, 10, -4 }, { 5508, 10, -4 }, { -15748, 10, -4 }, { 3286, 10, -3 }, { 17367, 10, -4 }, { -16082, 10, -4 }, { -58, 10, -4 }, { 3525, 10, -4 }, { -24748, 10, -4 }, { -17649, 10, -4 }, { -19923, 10, -4 }, { -2366, 10, -3 }, { -12252, 10, -4 } }, z { { -4642, 10, -4 }, { 4613, 10, -4 }, { -1679, 10, -3 }, { 4098, 10, -4 }, { 10812, 10, -4 }, { -3447, 10, -4 }, { 14603, 10, -4 }, { -8455, 10, -4 }, { -4056, 10, -4 }, { -201, 10, -3 }, { -199, 10, -3 }, { 2101, 10, -4 }, { 2123, 10, -4 }, { 4168, 10, -4 }, { 1793, 10, -4 }, { -2919, 10, -4 }, { -14776, 10, -4 }, { -343, 10, -3 }, { 3843, 10, -4 }, { 7646, 10, -4 }, { -1971, 10, -3 }, { 11128, 10, -4 }, { -6016, 10, -4 }, { 18463, 10, -4 }, { 1616, 10, -4 }, { -12181, 10, -4 }, { 4511, 10, -4 }, { -4684, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0419560300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8215, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45713, 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 { "10989021 7 18410577305362033829", "11578080 2 17458893882217098332", "11806522 49 18408888463911999156", "12553582 1 18263381255888136155", "12644460 14 18265349476011956625", "13083527 12 18337379547746548657", "14115302 16 17531256083825131475", "14178342 30 17986405399153694529", "14252887 29 18201729461170070875", "16945 1 18122356683139190557", "17834072 14 18339067233976461685", "18186145 218 17531526581434704001", "20369508 70 18260261992971352555", "20559304 39 18410860987967693980", "20645477 70 18339364196895307735", "20671657 53 18334295362112248525", "20871998 184 18129095628349019341", "20871998 22 18343310236309900335", "21296965 67 18410290298577949341", "21501502 16 18339938077345766537", "21501925 9 18412823620702662849", "23388829 49 18271514390295223861", "23402539 116 18340763750100154519", "23419403 2 18122591020850061485", "23532345 42 18411411804696299104", "23557571 272 18271810051464367609", "23559900 14 18126852586190058502", "251288 83 18272928349411127698", "25147074 1 18268733700099329105", "2748010 2 18055925285699747213", "3071541 37 18119255209903204829", "31174 14 17917136278120255168", "5902787 121 18335986458229923747", "7364860 26 18340492282518763980", "81228 2 18122924044129422561", "81539 233 17900264400782939036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30972, 10, -2 }, { 719, 10, -2 }, { 265, 10, -2 }, { 103, 10, -2 }, { 724, 10, -2 }, { 171, 10, -2 }, { 6, 10, -2 }, { -474, 10, -2 }, { -47, 10, -2 }, { -15, 10, -1 }, { 11, 10, -2 }, { -74, 10, -2 }, { -27, 10, -2 }, { -39, 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 { 605682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1909, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 7, 28, 31, 40, 19, 20, 41, 15, 29, 27, 24, 23, 42, 10, 30, 39, 21, 25, 18, 35, 4, 44, 37, 8, 17, 43, 34, 32, 22, 26, 12, 33, 2, 16, 38, 6, 36, 14, 11, 1, 13, 3, 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 { "21", "1 -0.11", "10 -0.15", "11 0.11", "12 0.08", "13 -0.15", "14 -0.15", "15 0.28", "18 0.15", "19 0.15", "2 1.24", "20 0.15", "21 0.4", "24 0.5", "25 0.5", "3 -0.68", "4 -0.36", "5 -0.77", "6 -0.77", "7 -0.7", "8 0.42", "9 -0.14" } }, { 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 { 4, 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 2 5 6 7 anion", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 1 } } }