PC-Compounds ::= { { id { id cid 638015 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 87049, 10, -4 }, { -45389, 10, -4 }, { -59341, 10, -4 }, { -58892, 10, -4 }, { -34322, 10, -4 }, { -49519, 10, -4 }, { -36406, 10, -4 }, { -42148, 10, -4 }, { -46713, 10, -4 }, { -21452, 10, -4 }, { -26368, 10, -4 }, { -9729, 10, -4 }, { 3573, 10, -4 }, { 4314, 10, -4 }, { 15117, 10, -4 }, { 28738, 10, -4 }, { 39448, 10, -4 }, { 5347, 10, -3 }, { 56362, 10, -4 }, { 63923, 10, -4 }, { 78287, 10, -4 }, { -63192, 10, -4 }, { -6658, 10, -3 }, { -68938, 10, -4 }, { -55615, 10, -4 }, { -54596, 10, -4 }, { -47544, 10, -4 }, { -50191, 10, -4 }, { -40754, 10, -4 }, { -32953, 10, -4 }, { -55615, 10, -4 }, { -38175, 10, -4 }, { -47635, 10, -4 }, { -2164, 10, -3 }, { -21282, 10, -4 }, { -19016, 10, -4 }, { -31508, 10, -4 }, { -9559, 10, -4 }, { 1424, 10, -3 }, { -1241, 10, -4 }, { -199, 10, -4 }, { 14334, 10, -4 }, { 30332, 10, -4 }, { 37867, 10, -4 }, { 5168, 10, -3 }, { 52145, 10, -4 }, { 66781, 10, -4 }, { 62046, 10, -4 }, { 81059, 10, -4 } }, y { { -11237, 10, -4 }, { 8655, 10, -4 }, { 1864, 10, -4 }, { -12663, 10, -4 }, { -455, 10, -4 }, { -20545, 10, -4 }, { -13604, 10, -4 }, { 11952, 10, -4 }, { 21943, 10, -4 }, { 5928, 10, -4 }, { -23078, 10, -4 }, { 16, 10, -4 }, { 5792, 10, -4 }, { 19762, 10, -4 }, { -553, 10, -4 }, { 4244, 10, -4 }, { -3151, 10, -4 }, { 84, 10, -3 }, { 14589, 10, -4 }, { -6896, 10, -4 }, { -3403, 10, -4 }, { 2275, 10, -4 }, { 7312, 10, -4 }, { -17028, 10, -4 }, { -13434, 10, -4 }, { -22658, 10, -4 }, { -30224, 10, -4 }, { 17805, 10, -4 }, { 2892, 10, -4 }, { 17861, 10, -4 }, { 27493, 10, -4 }, { 28608, 10, -4 }, { 20145, 10, -4 }, { 15769, 10, -4 }, { -28893, 10, -4 }, { -18125, 10, -4 }, { -30176, 10, -4 }, { -9717, 10, -4 }, { 24097, 10, -4 }, { 26726, 10, -4 }, { 19942, 10, -4 }, { -10622, 10, -4 }, { 14134, 10, -4 }, { -1313, 10, -3 }, { 22224, 10, -4 }, { 15465, 10, -4 }, { 17544, 10, -4 }, { -16829, 10, -4 }, { 6427, 10, -4 } }, z { { 6412, 10, -4 }, { 3849, 10, -4 }, { 314, 10, -3 }, { 7527, 10, -4 }, { -1964, 10, -4 }, { -1496, 10, -4 }, { -4585, 10, -4 }, { 18602, 10, -4 }, { -3987, 10, -4 }, { -4196, 10, -4 }, { -10741, 10, -4 }, { -1375, 10, -4 }, { -333, 10, -3 }, { -906, 10, -3 }, { -335, 10, -4 }, { -1876, 10, -4 }, { 1525, 10, -4 }, { 342, 10, -4 }, { -5235, 10, -4 }, { 3876, 10, -4 }, { 2909, 10, -4 }, { -7146, 10, -4 }, { 9333, 10, -4 }, { 7086, 10, -4 }, { 17957, 10, -4 }, { -10997, 10, -4 }, { 3279, 10, -4 }, { 23205, 10, -4 }, { 24598, 10, -4 }, { 19462, 10, -4 }, { -783, 10, -4 }, { -2355, 10, -4 }, { -14761, 10, -4 }, { -8729, 10, -4 }, { -2989, 10, -4 }, { -17132, 10, -4 }, { -17337, 10, -4 }, { 3477, 10, -4 }, { -10168, 10, -4 }, { -2661, 10, -4 }, { -19053, 10, -4 }, { 3788, 10, -4 }, { -5929, 10, -4 }, { 5601, 10, -4 }, { 1097, 10, -4 }, { -15323, 10, -4 }, { -6168, 10, -4 }, { 7907, 10, -4 }, { -1022, 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 "0009BC3F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 547045, 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 { 25373, 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 { "10 15 16917063387339449456", "10066227 49 13262943080877816600", "10076449 9 11241974785677444101", "10299344 5 18334859424762808286", "11315181 36 18342459257444427433", "11524674 6 17131832088161341470", "12091667 2 17458345221276536668", "12166972 35 17313105259514520732", "12236239 1 18334860540731703316", "12516196 113 18261110794478622212", "12616971 3 18040719190707313236", "13288520 33 18333449859319216685", "13403585 85 17561083605135195801", "13533116 47 16805592630941734912", "13668630 136 16732702774519404834", "13885169 127 18412543176834568888", "14251764 18 18410575115482198116", "14251764 46 18202001018892818980", "14849402 71 18268151040810414688", "14933364 13 18413671323025339384", "15021287 119 17894918433551571396", "15183329 4 17095518500962285570", "15348495 7 17417803015510512890", "15461852 350 17489299811521386661", "15716309 27 18333452062067772736", "17093844 174 18408317774633550665", "17780758 139 18272651242716739937", "17844677 252 18272093837329162704", "1813 80 17676778599302147670", "19489759 90 17346880039978233561", "20281389 69 18411699898302431056", "21150785 3 13551193282392473450", "21267235 1 18259706721976253847", "21315763 28 18335138708921167076", "22224240 67 17060614508591351070", "23035841 295 18409449193799961974", "23081809 10 18040721381167085708", "23402539 116 18259701198695862116", "23466295 7 15649045108637735251", "23522609 53 18044686198559544276", "23559900 14 17917986213213820513", "351380 3 18113333120206361554", "397830 11 17202187703003555290", "4073 2 18114185293658656474", "4214541 1 18341895208090199901", "5104073 3 18270966863490423544", "559249 180 18408884040565195751", "58260988 114 17386585673254436667", "6327066 14 18045212744855493885", "999808 66 17677061234500712059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 2161, 10, -2 }, { 199, 10, -2 }, { 99, 10, -2 }, { 4157, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { 513, 10, -2 }, { -525, 10, -2 }, { -261, 10, -2 }, { 42, 10, -2 }, { -8, 10, -1 }, { -14, 10, -2 }, { -119, 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 { 853045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 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 "2012.02.08" }, value ivec { 2, 21, 15, 9, 8, 7, 1, 13, 11, 6, 18, 5, 20, 23, 14, 17, 3, 12, 4, 10, 22, 16, 19 } } } } }, 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 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }