PC-Compound ::= { id { id cid 4161431 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { br, o, o, o, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 28, 17, 18, 30, 60, 9, 10, 23, 11, 15, 19, 20, 12, 16, 21, 22, 13, 14, 24, 31, 11, 13, 12, 14, 32, 33, 34, 35, 17, 18, 17, 36, 37, 18, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 25, 52, 53, 26, 27, 54, 55, 56, 28, 57, 29, 58, 30, 30, 59 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, single, double, single, double, single, single } }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -99, 10, -4 }, { 25908, 10, -4 }, { -25968, 10, -4 }, { -161, 10, -4 }, { 61, 10, -4 }, { 37673, 10, -4 }, { -37591, 10, -4 }, { -1, 10, -3 }, { 12355, 10, -4 }, { -12267, 10, -4 }, { 25291, 10, -4 }, { -25165, 10, -4 }, { 12667, 10, -4 }, { -12642, 10, -4 }, { 38551, 10, -4 }, { -38521, 10, -4 }, { 25685, 10, -4 }, { -25691, 10, -4 }, { 36934, 10, -4 }, { 50315, 10, -4 }, { -50189, 10, -4 }, { -36883, 10, -4 }, { 94, 10, -4 }, { -51, 10, -4 }, { 179, 10, -4 }, { -56, 10, -4 }, { -83, 10, -4 }, { -93, 10, -4 }, { -12, 10, -3 }, { -125, 10, -4 }, { -12, 10, -4 }, { 27134, 10, -4 }, { 24357, 10, -4 }, { -24192, 10, -4 }, { -2697, 10, -3 }, { 4659, 10, -3 }, { 40759, 10, -4 }, { -40713, 10, -4 }, { -46591, 10, -4 }, { 28158, 10, -4 }, { 3647, 10, -3 }, { 45786, 10, -4 }, { 51413, 10, -4 }, { 49958, 10, -4 }, { 59339, 10, -4 }, { -59243, 10, -4 }, { -49794, 10, -4 }, { -51264, 10, -4 }, { -45767, 10, -4 }, { -36378, 10, -4 }, { -28142, 10, -4 }, { 8682, 10, -4 }, { -8505, 10, -4 }, { -8616, 10, -4 }, { 8897, 10, -4 }, { 294, 10, -4 }, { -3, 10, -3 }, { -8, 10, -3 }, { -145, 10, -4 }, { -178, 10, -4 } }, y { { 30375, 10, -4 }, { 10578, 10, -4 }, { 10415, 10, -4 }, { 53598, 10, -4 }, { -2297, 10, -3 }, { -14249, 10, -4 }, { -14451, 10, -4 }, { 2682, 10, -4 }, { -16673, 10, -4 }, { -16741, 10, -4 }, { -23431, 10, -4 }, { -23573, 10, -4 }, { -5016, 10, -4 }, { -5087, 10, -4 }, { -6549, 10, -4 }, { -6751, 10, -4 }, { 613, 10, -4 }, { 467, 10, -4 }, { -4534, 10, -4 }, { -22884, 10, -4 }, { -23145, 10, -4 }, { -4734, 10, -4 }, { -3617, 10, -3 }, { 16377, 10, -4 }, { -34495, 10, -4 }, { 17137, 10, -4 }, { 27933, 10, -4 }, { 29616, 10, -4 }, { 40411, 10, -4 }, { 41252, 10, -4 }, { 4058, 10, -4 }, { -31708, 10, -4 }, { -27867, 10, -4 }, { -27998, 10, -4 }, { -31858, 10, -4 }, { 895, 10, -4 }, { -13293, 10, -4 }, { -13503, 10, -4 }, { 658, 10, -4 }, { 1985, 10, -4 }, { -10024, 10, -4 }, { 1919, 10, -4 }, { -29983, 10, -4 }, { -28661, 10, -4 }, { -16673, 10, -4 }, { -16976, 10, -4 }, { -28921, 10, -4 }, { -30249, 10, -4 }, { 1674, 10, -4 }, { -10224, 10, -4 }, { 183, 10, -3 }, { -42208, 10, -4 }, { -42237, 10, -4 }, { -29115, 10, -4 }, { -28942, 10, -4 }, { -44314, 10, -4 }, { 8086, 10, -4 }, { 27423, 10, -4 }, { 49387, 10, -4 }, { 60392, 10, -4 } }, z { { -33382, 10, -4 }, { 2126, 10, -3 }, { 21288, 10, -4 }, { -12532, 10, -4 }, { -1176, 10, -4 }, { -2493, 10, -4 }, { -2504, 10, -4 }, { 12522, 10, -4 }, { 2248, 10, -4 }, { 225, 10, -3 }, { -2058, 10, -4 }, { -2052, 10, -4 }, { 9111, 10, -4 }, { 9113, 10, -4 }, { 10687, 10, -4 }, { 10671, 10, -4 }, { 1403, 10, -3 }, { 14036, 10, -4 }, { -1446, 10, -3 }, { -4164, 10, -4 }, { -419, 10, -3 }, { -14472, 10, -4 }, { -7753, 10, -4 }, { 5673, 10, -4 }, { -22826, 10, -4 }, { -821, 10, -3 }, { 13405, 10, -4 }, { -14443, 10, -4 }, { 717, 10, -3 }, { -6752, 10, -4 }, { 23435, 10, -4 }, { 4932, 10, -4 }, { -12, 10, -1 }, { -11997, 10, -4 }, { 4938, 10, -4 }, { 10179, 10, -4 }, { 19054, 10, -4 }, { 19036, 10, -4 }, { 10149, 10, -4 }, { -14043, 10, -4 }, { -23935, 10, -4 }, { -14816, 10, -4 }, { 4111, 10, -4 }, { -13471, 10, -4 }, { -4421, 10, -4 }, { -4458, 10, -4 }, { -13495, 10, -4 }, { 4085, 10, -4 }, { -14843, 10, -4 }, { -23945, 10, -4 }, { -14044, 10, -4 }, { -461, 10, -3 }, { -47, 10, -2 }, { -2647, 10, -3 }, { -2639, 10, -3 }, { -27668, 10, -4 }, { -14233, 10, -4 }, { 24256, 10, -4 }, { 13297, 10, -4 }, { -5571, 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 "003F7F9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761379, 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 { "10165383 225 17548720490619420912", "10930396 42 18121465134492402866", "11045515 52 18334858299027826103", "11477941 20 18189920642622572196", "11513181 2 17703516587723035070", "11640471 11 16094295825044333613", "12156800 1 17839494135401664285", "12160290 23 17680416750140448064", "12166972 35 18339921627842406607", "12403259 226 18200590294362575802", "12788726 201 17970902254942350057", "13140716 1 18130509638920648267", "13149001 5 17678186094571697571", "13383668 90 16844751771471145484", "133893 2 17898026856408547993", "13583140 156 13901609797774041026", "13681431 1 18189340224056300144", "14910302 57 17771366183706620038", "14955137 171 18194711270086577771", "15210252 30 18114184146232339020", "15439362 3 18121218946613761925", "17357779 13 18339345392879411877", "17980427 26 15910197815715224776", "1813 80 18335700571915456043", "18785283 64 18047191036307441859", "20600515 1 18342186599988277982", "20691752 17 18409731746623995842", "20739085 24 18270141074687133155", "21330990 113 18128546972099707986", "22149856 69 17693660725403700803", "22907989 373 18116716210147925492", "23559900 14 17558255790251622594", "238 59 16170585881455329189", "24893989 43 14393350284872139719", "26353 1 18186521011791767036", "4409770 3 17976529525156447226", "46194498 28 18046042008312940471", "5080951 261 17557397926659523166", "9981440 41 17262381351750112768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60074, 10, -2 }, { 669, 10, -2 }, { 581, 10, -2 }, { 225, 10, -2 }, { 5, 10, -2 }, { 667, 10, -2 }, { -116, 10, -2 }, { -723, 10, -2 }, { 32, 10, -2 }, { -5, 10, -2 }, { -334, 10, -2 }, { 0, 10, 0 }, { 155, 10, -2 }, { 1, 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 { 128315, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 8, 4, 5, 2, 7, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.11", "10 -0.04", "11 0.14", "12 0.14", "13 -0.12", "14 -0.12", "15 0.06", "16 0.06", "17 0.49", "18 0.49", "2 -0.57", "23 0.37", "24 -0.14", "26 -0.15", "27 -0.15", "28 0.11", "29 -0.15", "3 -0.57", "30 0.08", "4 -0.53", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "60 0.45", "8 0.42", "9 -0.04" } }, { 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 { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "3 6 19 20 hydrophobe", "3 7 21 22 hydrophobe", "6 24 26 27 28 29 30 rings", "6 5 8 9 10 13 14 rings", "6 6 9 11 13 15 17 rings", "6 7 10 12 14 16 18 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } }