PC-Compounds ::= { { id { id cid 1268142 }, 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, 33, 34, 35, 36, 37, 38 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 13, 3, 4, 5, 9, 6, 17, 18, 10, 12, 19, 7, 11, 8, 14, 20, 8, 21, 22, 23, 24, 25, 26, 27, 13, 28, 29, 13, 30, 31, 32, 33, 15, 16, 34, 35, 36, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 10, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 8, bottom 14, below 20, parity clockwise, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 41647, 10, -4 }, { 4202, 10, -4 }, { -996, 10, -3 }, { 14603, 10, -4 }, { 7576, 10, -4 }, { -2084, 10, -3 }, { -3293, 10, -4 }, { -16565, 10, -4 }, { 4279, 10, -4 }, { 29027, 10, -4 }, { 1954, 10, -3 }, { 13368, 10, -4 }, { 30866, 10, -4 }, { -33886, 10, -4 }, { -45228, 10, -4 }, { -35336, 10, -4 }, { -13154, 10, -4 }, { -9161, 10, -4 }, { 12824, 10, -4 }, { -22101, 10, -4 }, { -461, 10, -3 }, { -442, 10, -4 }, { -24215, 10, -4 }, { -15512, 10, -4 }, { -246, 10, -3 }, { 104, 10, -3 }, { 14251, 10, -4 }, { 35831, 10, -4 }, { 32005, 10, -4 }, { 21551, 10, -4 }, { 20271, 10, -4 }, { 15853, 10, -4 }, { 3303, 10, -4 }, { -42669, 10, -4 }, { -47394, 10, -4 }, { -54413, 10, -4 }, { -44857, 10, -4 }, { -27204, 10, -4 } }, y { { -10164, 10, -4 }, { 4973, 10, -4 }, { 763, 10, -3 }, { 13461, 10, -4 }, { -9954, 10, -4 }, { -2149, 10, -4 }, { -19766, 10, -4 }, { -16577, 10, -4 }, { 8865, 10, -4 }, { 92, 10, -2 }, { -14636, 10, -4 }, { 2864, 10, -3 }, { -5535, 10, -4 }, { 938, 10, -4 }, { 4763, 10, -4 }, { 312, 10, -4 }, { 1785, 10, -3 }, { 723, 10, -3 }, { 11452, 10, -4 }, { -1005, 10, -4 }, { -19585, 10, -4 }, { -30047, 10, -4 }, { -23553, 10, -4 }, { -18407, 10, -4 }, { 2615, 10, -4 }, { 19222, 10, -4 }, { 7822, 10, -4 }, { 14615, 10, -4 }, { 11364, 10, -4 }, { -2527, 10, -3 }, { 33841, 10, -4 }, { 31734, 10, -4 }, { 32206, 10, -4 }, { 13743, 10, -4 }, { -3352, 10, -4 }, { 6876, 10, -4 }, { 2581, 10, -4 }, { -2469, 10, -4 } }, z { { 7317, 10, -4 }, { -4214, 10, -4 }, { 1786, 10, -4 }, { 3963, 10, -4 }, { -3093, 10, -4 }, { -2915, 10, -4 }, { -6898, 10, -4 }, { -112, 10, -4 }, { -19175, 10, -4 }, { 1091, 10, -4 }, { 825, 10, -4 }, { 2142, 10, -4 }, { 3634, 10, -4 }, { 379, 10, -3 }, { -525, 10, -3 }, { 17109, 10, -4 }, { -643, 10, -4 }, { 12736, 10, -4 }, { 14641, 10, -4 }, { -13759, 10, -4 }, { -17786, 10, -4 }, { -4341, 10, -4 }, { -3753, 10, -4 }, { 10662, 10, -4 }, { -25127, 10, -4 }, { -2065, 10, -3 }, { -23581, 10, -4 }, { 7775, 10, -4 }, { -922, 10, -3 }, { 1586, 10, -4 }, { 8882, 10, -4 }, { -8057, 10, -4 }, { 4491, 10, -4 }, { -10968, 10, -4 }, { -12275, 10, -4 }, { 326, 10, -4 }, { 218, 10, -2 }, { 23721, 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 "001359AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 360608, 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 { 15243, 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 { "10219947 1 18411420587688089411", "10967382 1 18412543189155072246", "10980938 120 18411418444784251848", "11086676 242 18334010571441754586", "11132069 177 18340759390914031754", "11471102 20 18411414012045680085", "11471102 22 18336275565104907323", "12011746 2 18340768148220265310", "12251169 10 18411980260607980690", "12382932 28 18341615940267782571", "12403260 363 18341604928562511685", "12423570 1 8785464584647556414", "124424 183 17967811622462047867", "12491281 212 18271251645570638346", "12507560 14 18271802406412206604", "12716301 132 17608054660211599500", "13132413 78 18271808973454378864", "13134695 92 18334289855616249437", "13140716 1 18340488988051696179", "13380535 76 18272088301237617943", "13922767 16 18410290290067058109", "14251717 144 18342453721141905519", "14993402 34 18342178855945738118", "15309172 13 18342178856077866675", "15375462 189 18187076231368395618", "15501101 241 18260265265514814764", "15653759 3 17385729097307487123", "15775835 57 18339650056347740693", "16945 1 18411982455346747006", "17804303 29 18407763637747123478", "17844478 74 17894907404280783078", "18175812 5 18113054943711676367", "18186145 218 18130238120147224629", "18511873 20 18343862238233486970", "192875 21 17989200452275089593", "200 152 18060408128430547463", "20511035 2 18118415161344046863", "20671657 1 18268434718413757776", "21029758 27 18260554398655629916", "21501502 16 18197212761681184742", "21637258 2 15936402338832633882", "22094290 62 18341614870783918112", "22892500 29 18412252956877520173", "23184049 59 18410573980867059355", "2334 1 17981042230103721295", "23402539 116 16988550300282493093", "23463225 33 18410292535970924520", "23493267 7 16444173228056975773", "23559900 14 17985566657120287372", "2748010 2 17981045206584707446", "568465 68 17968678050135364355", "57426455 70 18410013195814577754", "69090 78 18341886407639010919", "74978 22 18269837678012395383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 644, 10, -2 }, { 211, 10, -2 }, { 116, 10, -2 }, { 334, 10, -2 }, { 55, 10, -2 }, { 15, 10, -2 }, { -7, 10, -2 }, { -183, 10, -2 }, { -124, 10, -2 }, { 5, 10, -2 }, { 47, 10, -2 }, { 16, 10, -2 }, { -17, 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 { 667603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1847, 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, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "10 0.06", "11 -0.14", "13 0.49", "14 -0.28", "15 0.14", "16 -0.3", "2 0.14", "30 0.15", "37 0.15", "38 0.15", "5 -0.28", "6 0.14", "7 0.14" } }, { 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 { 22, 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 1 acceptor", "6 2 3 5 6 7 8 rings", "6 2 4 5 10 11 13 rings" } } }, count { heavy-atom 16, 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 5 } } }