REMARK Name = BDB022590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.813 -1.763 0.083 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.950 -0.669 0.319 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.428 -0.869 0.435 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.986 -2.156 0.320 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.118 -3.234 0.084 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.262 -3.043 -0.034 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.300 -3.452 -0.739 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.086 -2.034 -0.457 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.492 -1.829 0.885 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.996 -2.210 1.013 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.207 -1.507 -0.024 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.715 -1.772 -1.391 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.217 -1.401 -1.477 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.442 -2.361 0.437 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.991 -3.341 1.277 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.190 -4.135 2.006 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.368 -3.522 1.395 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.241 -2.715 0.667 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.737 -1.722 -0.182 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.343 -1.564 -0.295 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.678 -0.851 -0.992 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.409 0.588 -0.858 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.215 1.388 -1.803 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.462 2.017 -1.162 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.158 2.890 -0.066 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 5.922 2.563 0.587 0.00 0.00 +0.175 C ATOM 27 C LIG 1 5.610 1.060 0.532 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -1.582 0.590 0.419 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.590 0.504 0.291 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.013 1.802 0.722 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.153 2.036 1.008 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.962 2.930 0.756 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.764 3.316 -0.321 0.00 0.00 +0.072 A ATOM 34 C LIG 1 -3.640 4.398 -0.133 0.00 0.00 +0.056 A ATOM 35 C LIG 1 -3.667 5.056 1.089 0.00 0.00 +0.117 A ATOM 36 N LIG 1 -2.873 4.714 2.113 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -2.030 3.669 1.928 0.00 0.00 +0.126 A BRANCH 33 38 ATOM 38 C LIG 1 -2.699 2.626 -1.650 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -1.435 2.381 -2.080 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.342 1.426 -1.631 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.294 3.337 -2.650 0.00 0.00 -0.166 F ENDBRANCH 33 38 BRANCH 35 42 ATOM 42 N LIG 1 -4.503 6.148 1.286 0.00 0.00 -0.343 N ATOM 43 H LIG 1 -5.471 5.936 1.078 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -4.381 6.451 2.249 0.00 0.00 +0.144 HD ENDBRANCH 35 42 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8