REMARK Name = BDB010262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.151 -1.808 -0.316 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.001 -1.573 -1.073 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.075 -1.558 -2.456 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.121 -1.261 -3.027 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.977 -1.126 -2.028 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -2.191 -1.796 -3.162 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.237 -2.064 -2.361 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.335 -1.336 -0.816 0.00 0.00 -0.311 N ATOM 9 N LIG 1 -3.267 -2.078 -1.014 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.366 -0.800 -2.237 0.00 0.00 +0.255 C ATOM 11 O LIG 1 2.640 -0.297 -3.471 0.00 0.00 -0.472 OA ATOM 12 C LIG 1 4.058 -0.224 -3.512 0.00 0.00 +0.262 C ATOM 13 C LIG 1 4.486 -0.340 -2.054 0.00 0.00 +0.176 C ATOM 14 N LIG 1 3.322 -0.942 -1.374 0.00 0.00 -0.236 NA BRANCH 13 15 ATOM 15 C LIG 1 4.873 0.970 -1.389 0.00 0.00 -0.020 A ATOM 16 C LIG 1 4.109 2.139 -1.543 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.477 3.322 -0.899 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.606 3.353 -0.084 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.365 2.199 0.092 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.999 1.015 -0.552 0.00 0.00 +0.006 A ENDBRANCH 13 15 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.170 -1.777 1.066 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.513 -1.115 1.458 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.187 -3.127 1.661 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -3.414 -1.828 1.852 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.252 -0.543 1.728 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.404 -0.375 0.696 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.411 -0.670 1.818 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -5.318 -0.315 2.836 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -4.519 -2.363 -3.092 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -5.594 -2.625 -2.580 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.334 -2.303 -4.442 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -3.396 -2.076 -4.646 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.983 -1.332 0.488 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 1.262 0.064 1.000 0.00 0.00 -0.028 A ATOM 35 C LIG 1 2.509 0.338 1.581 0.00 0.00 +0.006 A ATOM 36 C LIG 1 2.816 1.615 2.056 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.876 2.649 1.976 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.620 2.375 1.417 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.313 1.096 0.941 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 2.216 4.044 2.439 0.00 0.00 +0.417 C ATOM 41 F LIG 1 1.208 4.617 3.156 0.00 0.00 -0.166 F ATOM 42 F LIG 1 3.317 4.101 3.239 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.462 4.891 1.401 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10