REMARK Name = BDB040196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.197 1.882 -0.236 0.00 0.00 +0.076 A ATOM 2 N LIG 1 -1.862 1.686 -0.188 0.00 0.00 -0.232 NA ATOM 3 C LIG 1 -1.381 0.530 0.294 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.247 -0.468 0.743 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.647 -0.298 0.719 0.00 0.00 -0.036 A ATOM 6 C LIG 1 -4.103 0.924 0.200 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.017 0.349 0.335 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.951 1.286 -0.108 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.830 2.389 -0.609 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.276 0.701 0.138 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.521 1.242 -0.130 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.651 0.485 0.202 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.486 -0.791 0.797 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.212 -1.330 1.061 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.110 -0.553 0.717 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.651 -0.843 0.866 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.040 -2.687 1.686 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.325 -3.531 0.890 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.354 -2.624 2.862 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.208 -3.324 1.964 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.041 1.024 -0.064 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.759 0.147 -0.990 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.247 0.119 -1.873 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.172 0.523 -1.139 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.879 -0.674 -1.843 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.997 -0.552 -0.785 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.963 0.125 0.140 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.413 1.883 -1.769 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 33 ATOM 29 C LIG 1 -3.113 6.428 -2.207 0.00 0.00 +0.172 C ATOM 30 N LIG 1 -3.560 5.171 -1.659 0.00 0.00 -0.274 N ATOM 31 N LIG 1 -4.879 4.928 -1.532 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -4.917 3.706 -0.993 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -3.633 3.156 -0.780 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -2.778 4.144 -1.228 0.00 0.00 +0.118 A ENDBRANCH 1 33 BRANCH 5 35 ATOM 35 C LIG 1 -4.672 -1.471 1.224 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.263 -2.184 2.575 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -5.095 -1.121 3.317 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -5.935 -0.975 2.035 0.00 0.00 +0.012 C BRANCH 35 39 ATOM 39 C LIG 1 -4.935 -2.386 0.009 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 -5.905 -3.496 0.217 0.00 0.00 +0.134 A ATOM 41 N LIG 1 -7.208 -3.506 -0.211 0.00 0.00 -0.320 N ATOM 42 C LIG 1 -7.907 -2.477 -0.933 0.00 0.00 +0.151 C ATOM 43 C LIG 1 -7.726 -4.704 0.174 0.00 0.00 +0.224 A ATOM 44 N LIG 1 -6.801 -5.403 0.788 0.00 0.00 -0.138 NA ATOM 45 N LIG 1 -5.654 -4.648 0.809 0.00 0.00 -0.135 NA ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 5 35 TORSDOF 9