PC-Compounds ::= { { id { id cid 67848334 }, 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 }, element { cl, cl, o, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 4, 12, 6, 5, 6, 7, 8, 17, 18, 9, 10, 19, 11, 20, 12, 13, 11, 21, 22, 14, 15, 23, 16, 24, 16, 25, 26 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 7, 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 }, conformers { { x { { 6194, 10, -4 }, { -2078, 10, -3 }, { 2788, 10, -4 }, { 12531, 10, -4 }, { 17983, 10, -4 }, { 102, 10, -3 }, { 22645, 10, -4 }, { 32921, 10, -4 }, { -12682, 10, -4 }, { 35811, 10, -4 }, { 41023, 10, -4 }, { -23121, 10, -4 }, { -14916, 10, -4 }, { -35796, 10, -4 }, { -27591, 10, -4 }, { -3803, 10, -3 }, { 15417, 10, -4 }, { 13438, 10, -4 }, { 19251, 10, -4 }, { 37165, 10, -4 }, { 42904, 10, -4 }, { 51766, 10, -4 }, { -7143, 10, -4 }, { -4404, 10, -3 }, { -29354, 10, -4 }, { -47902, 10, -4 } }, y { { 239, 10, -3 }, { -25595, 10, -4 }, { -1348, 10, -3 }, { -242, 10, -4 }, { 13052, 10, -4 }, { -5254, 10, -4 }, { -11393, 10, -4 }, { 14571, 10, -4 }, { -104, 10, -4 }, { -9141, 10, -4 }, { 4186, 10, -4 }, { -8562, 10, -4 }, { 13609, 10, -4 }, { -3308, 10, -4 }, { 18864, 10, -4 }, { 10406, 10, -4 }, { 14008, 10, -4 }, { 21667, 10, -4 }, { -21586, 10, -4 }, { 24452, 10, -4 }, { -1732, 10, -3 }, { 5551, 10, -4 }, { 2044, 10, -3 }, { -9763, 10, -4 }, { 29531, 10, -4 }, { 14497, 10, -4 } }, z { { -19015, 10, -4 }, { -2384, 10, -4 }, { 1475, 10, -3 }, { -2452, 10, -4 }, { 3319, 10, -4 }, { 5794, 10, -4 }, { -3069, 10, -4 }, { 2255, 10, -4 }, { 2996, 10, -4 }, { -189, 10, -3 }, { -196, 10, -4 }, { -749, 10, -4 }, { 4226, 10, -4 }, { -3263, 10, -4 }, { 1711, 10, -4 }, { -2034, 10, -4 }, { 13955, 10, -4 }, { -1728, 10, -4 }, { -4782, 10, -4 }, { 3761, 10, -4 }, { -2522, 10, -4 }, { -767, 10, -4 }, { 7447, 10, -4 }, { -6186, 10, -4 }, { 2743, 10, -4 }, { -3974, 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 "040B488E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 463655, 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 { 15223, 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 { "10608611 8 18341610447104954704", "10646746 165 18410855447538925372", "11132069 177 18335976541008155296", "11370993 70 18342734096333058734", "12173636 292 18340200796157649669", "12491281 212 18410302388768424024", "12500047 106 18410851057839496071", "13581323 91 18408328795561537791", "14115302 16 18115028618850073271", "14289901 80 18339360880763622434", "15219456 202 18343585157045217304", "15309172 13 16008751303219560187", "15375462 6 18199186368105087188", "15442244 35 18196091036862225570", "15536298 74 18413387618591155112", "15775835 57 18261395490448540441", "16945 1 18342469096824021258", "17492 89 18410575123619465330", "18186145 218 18261393312878808060", "200 152 17632576050085514168", "20510252 161 18272935986337818305", "20645477 56 18410577284008354193", "20645477 70 18130509639252918374", "20871999 31 18272075137637232903", "21267235 1 18412272730616618415", "21501502 16 18409167744635116672", "22344851 262 17894352176573136181", "23402539 116 18272925016927917341", "23402655 69 18341612590288380092", "23419403 2 16388130381533610351", "23557571 272 18200886191638635823", "23559900 14 18272368638464486026", "2748010 2 17548402057411788961", "296302 2 18201721760193138108", "3286 77 18408878543101911438", "4028521 119 18334006173353318301", "4047638 21 18341618074808428393", "474 4 17895479231995343964", "5104073 3 18412544305719911130", "57812782 119 18272369780413973376", "69090 78 18412824672901033143", "7364860 26 18194117413116269539", "93112 12 18413671305291328926", "9709674 26 18272375264876675478", "9981440 41 17613437062120239632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32714, 10, -2 }, { 689, 10, -2 }, { 202, 10, -2 }, { 103, 10, -2 }, { 158, 10, -2 }, { 46, 10, -2 }, { 29, 10, -2 }, { -122, 10, -2 }, { 31, 10, -2 }, { -105, 10, -2 }, { -16, 10, -2 }, { 16, 10, -2 }, { 9, 10, -2 }, { 3, 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 { 68521, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1854, 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 { 1, 8, 3, 6, 15, 2, 9, 5, 17, 14, 16, 4, 10, 11, 18, 7, 12, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.29", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 0.49", "5 0.14", "6 0.42", "7 -0.29", "8 -0.29", "9 0.09" } }, { 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 { 24, 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 { "3", "1 3 acceptor", "6 4 5 7 8 10 11 rings", "6 9 12 13 14 15 16 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 } } }