REMARK Name = BDB045042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.970 -0.923 0.312 0.00 0.00 +0.168 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.100 1.103 1.429 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.140 0.537 2.273 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.201 0.428 0.226 0.00 0.00 +0.236 C ATOM 5 O LIG 1 -0.762 0.883 -0.827 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.394 2.359 1.531 0.00 0.00 +0.139 C BRANCH 6 11 ATOM 7 C LIG 1 -3.108 5.677 0.889 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -2.939 5.119 2.160 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -3.615 5.612 3.208 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -2.064 4.055 2.381 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -1.327 3.523 1.318 0.00 0.00 -0.027 A ATOM 12 C LIG 1 -1.506 4.067 0.037 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.385 5.137 -0.176 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 -4.096 7.379 -0.451 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -3.993 6.717 0.805 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 N LIG 1 -1.530 -1.733 1.468 0.00 0.00 -0.347 N ATOM 17 H LIG 1 -2.111 -1.501 2.273 0.00 0.00 +0.163 HD BRANCH 16 18 ATOM 18 C LIG 1 -0.234 -1.738 1.875 0.00 0.00 +0.188 C ATOM 19 N LIG 1 0.010 -1.278 3.052 0.00 0.00 -0.270 NA ATOM 20 H LIG 1 0.990 -1.413 3.311 0.00 0.00 +0.190 HD BRANCH 18 21 ATOM 21 N LIG 1 0.710 -2.236 1.022 0.00 0.00 -0.256 N ATOM 22 H LIG 1 0.355 -2.984 0.441 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 2.089 -2.233 1.078 0.00 0.00 +0.224 C ATOM 24 O LIG 1 2.718 -3.217 0.689 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 2.761 -0.974 1.603 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 C LIG 1 3.725 -0.388 0.600 0.00 0.00 -0.035 A ATOM 27 C LIG 1 5.089 -0.712 0.648 0.00 0.00 +0.053 A ATOM 28 C LIG 1 5.964 -0.193 -0.308 0.00 0.00 +0.162 A ATOM 29 C LIG 1 5.502 0.686 -1.292 0.00 0.00 +0.161 A ATOM 30 C LIG 1 4.143 0.995 -1.359 0.00 0.00 +0.049 A ATOM 31 C LIG 1 3.258 0.460 -0.419 0.00 0.00 +0.008 A BRANCH 28 32 ATOM 32 O LIG 1 7.300 -0.495 -0.230 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 7.542 -1.772 -0.820 0.00 0.00 +0.277 C ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 O LIG 1 6.391 1.158 -2.221 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 6.439 2.583 -2.236 0.00 0.00 +0.277 C ENDBRANCH 29 34 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 1 36 ATOM 36 C LIG 1 -1.886 -1.700 -1.011 0.00 0.00 +0.037 C BRANCH 36 37 ATOM 37 C LIG 1 -2.760 -2.965 -1.171 0.00 0.00 -0.009 C ATOM 38 C LIG 1 -4.228 -2.746 -0.778 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -5.071 -3.988 -1.067 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.500 -5.227 -0.386 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.032 -5.444 -0.746 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.190 -4.199 -0.457 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13