PC-Compounds ::= { { id { id cid 53782692 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 7, 20, 8, 21, 10, 22, 11, 23, 9, 12, 24, 8, 9, 13, 11, 14, 10, 12, 15, 16, 17, 18, 19 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 12, bottom 9, below 15, parity counterclockwise, 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 }, conformers { { x { { -12973, 10, -4 }, { -25816, 10, -4 }, { 30215, 10, -4 }, { -30081, 10, -4 }, { 5659, 10, -4 }, { 30273, 10, -4 }, { -595, 10, -3 }, { -15509, 10, -4 }, { 6243, 10, -4 }, { 19152, 10, -4 }, { -21799, 10, -4 }, { 20585, 10, -4 }, { -2478, 10, -4 }, { -10145, 10, -4 }, { 19566, 10, -4 }, { -28135, 10, -4 }, { -1411, 10, -3 }, { 23828, 10, -4 }, { 11195, 10, -4 }, { -15793, 10, -4 }, { -30704, 10, -4 }, { 29758, 10, -4 }, { -33789, 10, -4 }, { 38617, 10, -4 } }, y { { 20102, 10, -4 }, { -3605, 10, -4 }, { 9068, 10, -4 }, { -15941, 10, -4 }, { 13706, 10, -4 }, { -19552, 10, -4 }, { 7815, 10, -4 }, { -3949, 10, -4 }, { 8207, 10, -4 }, { 1553, 10, -4 }, { -4508, 10, -4 }, { -12897, 10, -4 }, { 768, 10, -3 }, { -13348, 10, -4 }, { 2114, 10, -4 }, { 4241, 10, -4 }, { -4972, 10, -4 }, { -13513, 10, -4 }, { -18392, 10, -4 }, { 2088, 10, -3 }, { 4725, 10, -4 }, { 17893, 10, -4 }, { -15787, 10, -4 }, { -14627, 10, -4 } }, z { { -5484, 10, -4 }, { -14375, 10, -4 }, { 2309, 10, -4 }, { 10689, 10, -4 }, { 13269, 10, -4 }, { -5983, 10, -4 }, { -7011, 10, -4 }, { -4553, 10, -4 }, { 2242, 10, -4 }, { -2527, 10, -4 }, { 938, 10, -3 }, { 2044, 10, -4 }, { -17395, 10, -4 }, { -6236, 10, -4 }, { -13462, 10, -4 }, { 11143, 10, -4 }, { 17145, 10, -4 }, { 12486, 10, -4 }, { 1043, 10, -4 }, { 3784, 10, -4 }, { -13227, 10, -4 }, { -1755, 10, -4 }, { 19677, 10, -4 }, { -5146, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0334A8A400000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 164439, 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 { 55853, 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 { "12897270 3 18040432187738303684", "12932764 1 17846779628428032352", "16945 1 18341047540169641636", "19766037 51 18267891418067610774", "20201158 50 18334286587188185594", "20281407 28 18409455807701392747", "20653091 64 17059201730037435472", "20711985 344 18044361734653111717", "20871998 22 18261404393936811707", "21061003 4 18130781313188106096", "22802520 49 18262235521410772892", "23552423 10 18335978649915881260", "2748010 2 18341040814387915372", "29004967 10 18335421321768903096", "3248919 1 18187636999124917860", "81228 2 18261940861185826021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 46, 10, -1 }, { 181, 10, -2 }, { 113, 10, -2 }, { 75, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { 226, 10, -2 }, { 3, 10, -2 }, { 31, 10, -2 }, { -8, 10, -2 }, { -65, 10, -2 }, { 1, 10, -2 }, { 79, 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 { 400957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 13, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 69, 58, 102, 27, 52, 78, 57, 40, 31, 66, 95, 73, 14, 93, 21, 11, 42, 50, 98, 92, 86, 13, 36, 44, 64, 60, 89, 2, 65, 41, 81, 88, 82, 17, 15, 19, 6, 90, 39, 72, 26, 101, 24, 51, 10, 48, 83, 5, 49, 4, 37, 75, 77, 34, 84, 47, 97, 23, 45, 16, 59, 96, 68, 38, 94, 33, 28, 62, 53, 99, 55, 8, 22, 35, 7, 12, 18, 80, 103, 54, 71, 29, 100, 74, 30, 61, 46, 79, 25, 32, 91, 85, 67, 63, 87, 70, 43, 20, 76, 1, 104, 56, 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 { "17", "1 -0.68", "10 0.34", "11 0.28", "12 0.28", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.68", "7 0.34", "8 0.28", "9 0.45" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor" } } }, count { heavy-atom 12, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }