PC-Compounds ::= { { id { id cid 4896559 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 12, 7, 12, 26, 5, 6, 7, 14, 6, 8, 9, 15, 8, 10, 16, 17, 18, 9, 19, 20, 21, 22, 23, 11, 24, 25, 27, 28, 29, 13, 30, 31, 32 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 7, below 14, parity any, type tetrahedral }, tetrahedral { center 4, above 6, top 8, bottom 9, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 8, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 3, bottom 9, below 19, 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, 29, 30, 31, 32 }, conformers { { x { { 25866, 10, -4 }, { 16541, 10, -4 }, { -5616, 10, -4 }, { -1641, 10, -3 }, { -1918, 10, -3 }, { -10252, 10, -4 }, { 3024, 10, -4 }, { -26273, 10, -4 }, { -4396, 10, -4 }, { -18436, 10, -4 }, { -1167, 10, -3 }, { 26838, 10, -4 }, { 39964, 10, -4 }, { -416, 10, -4 }, { -21069, 10, -4 }, { -2483, 10, -3 }, { -203, 10, -3 }, { -17592, 10, -4 }, { 3613, 10, -4 }, { -35792, 10, -4 }, { -28351, 10, -4 }, { -7611, 10, -4 }, { 1811, 10, -4 }, { -1343, 10, -3 }, { -28649, 10, -4 }, { 18471, 10, -4 }, { -1152, 10, -4 }, { -16672, 10, -4 }, { -12022, 10, -4 }, { 47442, 10, -4 }, { 43373, 10, -4 }, { 38809, 10, -4 } }, y { { -13999, 10, -4 }, { 7203, 10, -4 }, { 474, 10, -4 }, { 17745, 10, -4 }, { -5722, 10, -4 }, { 14399, 10, -4 }, { 3865, 10, -4 }, { 6084, 10, -4 }, { 15864, 10, -4 }, { -18276, 10, -4 }, { -29689, 10, -4 }, { -2066, 10, -4 }, { 4118, 10, -4 }, { -5204, 10, -4 }, { 27588, 10, -4 }, { -8127, 10, -4 }, { 21069, 10, -4 }, { 14107, 10, -4 }, { -4417, 10, -4 }, { 818, 10, -3 }, { 4268, 10, -4 }, { 13784, 10, -4 }, { 24898, 10, -4 }, { -16519, 10, -4 }, { -21402, 10, -4 }, { 16724, 10, -4 }, { -27464, 10, -4 }, { -31765, 10, -4 }, { -38811, 10, -4 }, { -3722, 10, -4 }, { 10899, 10, -4 }, { 967, 10, -3 } }, z { { -3216, 10, -4 }, { -842, 10, -4 }, { 7746, 10, -4 }, { -1309, 10, -4 }, { 3579, 10, -4 }, { 12262, 10, -4 }, { -4603, 10, -4 }, { -3379, 10, -4 }, { -10771, 10, -4 }, { -4959, 10, -4 }, { 2439, 10, -4 }, { -475, 10, -4 }, { 3529, 10, -4 }, { 15505, 10, -4 }, { -2095, 10, -4 }, { 12703, 10, -4 }, { 1505, 10, -3 }, { 20386, 10, -4 }, { -11706, 10, -4 }, { 1636, 10, -4 }, { -13975, 10, -4 }, { -21033, 10, -4 }, { -10948, 10, -4 }, { -14528, 10, -4 }, { -748, 10, -3 }, { 214, 10, -3 }, { 4473, 10, -4 }, { 11953, 10, -4 }, { -3605, 10, -4 }, { 5, 10, -1 }, { -4343, 10, -4 }, { 12882, 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 "004AB72F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 343166, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "12423570 1 13142231508335628393", "12716758 59 18341041952316859009", "12932764 1 18115313267860343440", "13024252 1 15140966132043692621", "14128692 85 18047757280062682333", "14577589 140 18260271802212303000", "14713566 1 18409724050010614625", "15001771 113 18192720170218420199", "15775835 57 18188210879891166962", "16945 1 18411986892106148325", "20510252 161 18272371914949747737", "20528008 55 18342450439665578404", "20871998 184 18336838532259302987", "21452121 199 17470995347478167867", "23402539 116 18342446037667076245", "23419403 2 17697845384209611621", "23552423 10 18044662133287208069", "23559900 14 18271516547049158600", "257057 1 17908133635557140215", "2748010 2 18120103783692123103", "369184 2 17917147195684553944", "6333449 129 18409162195115572020", "69090 78 18336822000951325229", "75552 356 18411701027714961798", "81228 2 18410015476305159379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 458, 10, -2 }, { 242, 10, -2 }, { 94, 10, -2 }, { 58, 10, -1 }, { 165, 10, -2 }, { -8, 10, -2 }, { 44, 10, -2 }, { -11, 10, -2 }, { -161, 10, -2 }, { 7, 10, -2 }, { -21, 10, -2 }, { -28, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5279, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1535, 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 "2012.02.08" }, value ivec { 1, 19, 4, 14, 9, 15, 11, 6, 17, 2, 12, 10, 8, 13, 18, 7, 5, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.57", "12 0.57", "13 0.06", "2 -0.73", "26 0.37", "7 0.3" } }, { 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 { 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 { "4", "1 1 acceptor", "1 11 hydrophobe", "1 2 donor", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }