PC-Compounds ::= { { id { id cid 52091269 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 7, 9, 11, 10, 21, 34, 9, 22, 11, 24, 18, 21, 18, 22, 8, 26, 27, 13, 14, 10, 18, 19, 15, 16, 17, 15, 28, 16, 29, 30, 31, 20, 32, 33, 23, 35, 36, 37, 38, 39, 40, 25, 41, 25, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -974, 10, -3 }, { -9422, 10, -4 }, { -7492, 10, -4 }, { -18016, 10, -4 }, { -7569, 10, -4 }, { -629, 10, -3 }, { -9, 10, -4 }, { 13689, 10, -4 }, { -859, 10, -3 }, { -8542, 10, -4 }, { -20563, 10, -4 }, { 39092, 10, -4 }, { 15758, 10, -4 }, { 24322, 10, -4 }, { 28459, 10, -4 }, { 37023, 10, -4 }, { 5267, 10, -3 }, { -7401, 10, -4 }, { -33141, 10, -4 }, { 54947, 10, -4 }, { -8794, 10, -4 }, { -6427, 10, -4 }, { -43789, 10, -4 }, { -28611, 10, -4 }, { -41564, 10, -4 }, { -2724, 10, -4 }, { 52, 10, -4 }, { 7664, 10, -4 }, { 22855, 10, -4 }, { 29939, 10, -4 }, { 4522, 10, -3 }, { 54144, 10, -4 }, { 60345, 10, -4 }, { -10342, 10, -4 }, { -35014, 10, -4 }, { 47704, 10, -4 }, { 64993, 10, -4 }, { 53986, 10, -4 }, { -9279, 10, -4 }, { -5563, 10, -4 }, { -53807, 10, -4 }, { -26345, 10, -4 }, { -49714, 10, -4 } }, y { { -5258, 10, -4 }, { 13424, 10, -4 }, { 15238, 10, -4 }, { -24976, 10, -4 }, { 35599, 10, -4 }, { 36912, 10, -4 }, { -12688, 10, -4 }, { -12012, 10, -4 }, { 8732, 10, -4 }, { 16292, 10, -4 }, { -12765, 10, -4 }, { -10707, 10, -4 }, { -16791, 10, -4 }, { -6581, 10, -4 }, { -16137, 10, -4 }, { -5928, 10, -4 }, { -10005, 10, -4 }, { 30118, 10, -4 }, { -6964, 10, -4 }, { 3043, 10, -4 }, { 25302, 10, -4 }, { 28734, 10, -4 }, { -14158, 10, -4 }, { -3167, 10, -3 }, { -26754, 10, -4 }, { -23277, 10, -4 }, { -8781, 10, -4 }, { -21108, 10, -4 }, { -28, 10, -2 }, { -19885, 10, -4 }, { -1651, 10, -4 }, { -1848, 10, -3 }, { -11085, 10, -4 }, { 4236, 10, -4 }, { 2796, 10, -4 }, { 4212, 10, -4 }, { 3183, 10, -4 }, { 11703, 10, -4 }, { 25732, 10, -4 }, { 3363, 10, -3 }, { -9971, 10, -4 }, { -41445, 10, -4 }, { -32543, 10, -4 } }, z { { -7633, 10, -4 }, { 16815, 10, -4 }, { -19866, 10, -4 }, { 307, 10, -3 }, { 15509, 10, -4 }, { -8733, 10, -4 }, { -15843, 10, -4 }, { -9681, 10, -4 }, { -8066, 10, -4 }, { 3491, 10, -4 }, { -2142, 10, -4 }, { 1775, 10, -4 }, { 3259, 10, -4 }, { -16895, 10, -4 }, { 8987, 10, -4 }, { -11165, 10, -4 }, { 7906, 10, -4 }, { 2938, 10, -4 }, { -2524, 10, -4 }, { 15494, 10, -4 }, { 23611, 10, -4 }, { -19478, 10, -4 }, { 2789, 10, -4 }, { 814, 10, -3 }, { 8242, 10, -4 }, { -16923, 10, -4 }, { -26106, 10, -4 }, { 9055, 10, -4 }, { -26976, 10, -4 }, { 19081, 10, -4 }, { -16878, 10, -4 }, { 14718, 10, -4 }, { 14, 10, -3 }, { 20942, 10, -4 }, { -6872, 10, -4 }, { 23626, 10, -4 }, { 19838, 10, -4 }, { 8857, 10, -4 }, { 34398, 10, -4 }, { -29119, 10, -4 }, { 2654, 10, -4 }, { 12269, 10, -4 }, { 12431, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AD98500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790673, 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 { 50991, 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 16973409814229401596", "10930396 42 18052220103613755106", "11578080 2 17533197898911737543", "11582403 64 15289844206991170701", "11640471 11 16833725615127405652", "12156800 1 15262337952311492896", "12160290 23 18197502818165979823", "12788726 201 18336844029749084510", "13004483 165 18259701181632329715", "13294875 104 17339298026915738389", "133893 2 17692790997870753007", "13681431 1 18197231449426781127", "14081887 123 18341055116281059170", "14178342 30 18042396929587960902", "14787075 74 17831031478218575718", "14955137 171 17770246025606614511", "15131766 46 16055731314067733306", "15163728 17 11455075582751605587", "17980427 23 17774729757453569579", "20510252 161 18338792295555016055", "20600515 1 18338527416643186783", "20642791 239 17535781763715464511", "21033648 29 17203346497986374691", "22956985 138 17469311999877562466", "23366157 5 17538573505685956231", "23419403 2 18269816757649040741", "23557571 272 18341619187590223086", "23559900 14 18266753389215621622", "25265897 201 10230060312155911306", "3187 122 18341323448974361952", "350125 39 17690013236351650887", "3886686 26 17614264577753857234", "392239 28 18337387249060663562", "469060 322 18261118461026725728", "56638632 33 18119242020037130858", "57527585 21 17489009467274185496", "5845 1 9832763669553900663", "59025328 239 12329088430810865585", "7288768 16 17698162842422497416", "7399639 24 18059857260120598310", "81228 2 18123777295243604719", "9981440 41 17341780384906016770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4846, 10, -1 }, { 795, 10, -2 }, { 433, 10, -2 }, { 193, 10, -2 }, { 847, 10, -2 }, { 361, 10, -2 }, { 1, 10, -2 }, { -705, 10, -2 }, { 322, 10, -2 }, { -395, 10, -2 }, { 91, 10, -2 }, { 46, 10, -2 }, { 132, 10, -2 }, { 55, 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 { 1067571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 89, 47, 30, 70, 74, 63, 18, 53, 43, 6, 86, 78, 19, 22, 77, 62, 75, 45, 35, 76, 34, 85, 23, 16, 17, 73, 61, 72, 84, 3, 58, 68, 101, 65, 105, 44, 93, 91, 12, 7, 21, 39, 31, 96, 38, 90, 8, 95, 97, 80, 9, 83, 82, 26, 69, 40, 36, 52, 46, 108, 54, 60, 98, 10, 25, 64, 41, 67, 59, 55, 2, 104, 11, 13, 87, 49, 66, 51, 79, 24, 103, 37, 94, 5, 48, 56, 29, 102, 57, 100, 99, 106, 92, 20, 28, 32, 107, 15, 14, 4, 71, 27, 33, 42, 50, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.15", "11 0.41", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 0.48", "19 -0.15", "2 0.03", "21 0.04", "22 0.47", "23 -0.15", "24 0.16", "25 -0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "34 0.27", "35 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 0.51", "8 -0.14", "9 0.41" } }, { 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 { "10", "1 2 donor", "1 20 hydrophobe", "1 4 acceptor", "3 1 3 9 cation", "3 2 5 21 cation", "3 3 6 22 cation", "5 2 5 10 18 21 rings", "6 3 6 9 10 18 22 rings", "6 4 11 19 23 24 25 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 4 } } }