REMARK Name = BDB041738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.122 1.824 0.466 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.104 2.676 -0.003 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.783 2.302 -0.168 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.068 3.521 -0.247 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.894 4.571 -0.243 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 1.401 3.741 -0.277 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.346 0.882 -0.028 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.565 -0.046 -0.217 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.144 4.038 -0.295 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.794 0.454 0.588 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.507 -0.345 1.204 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.736 0.612 -1.062 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.947 0.033 -0.636 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.972 -0.278 -1.540 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.780 -0.004 -2.893 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.581 0.561 -3.337 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.564 0.861 -2.432 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.139 -0.861 -1.006 0.00 0.00 -0.285 N ATOM 19 H LIG 1 4.139 -1.004 -0.003 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.277 -1.269 -1.682 0.00 0.00 +0.220 C ATOM 21 O LIG 1 5.456 -1.165 -2.896 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 6.339 -1.879 -0.727 0.00 0.00 +0.075 C ATOM 23 C LIG 1 7.416 -2.815 -1.348 0.00 0.00 +0.013 C ATOM 24 C LIG 1 7.358 -3.639 -0.048 0.00 0.00 +0.001 C ATOM 25 C LIG 1 5.927 -3.103 0.141 0.00 0.00 +0.013 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 26 ATOM 26 C LIG 1 -3.222 4.853 -0.737 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.333 4.291 -1.375 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.373 5.111 -1.820 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.299 6.492 -1.647 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.179 7.061 -1.044 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.135 6.246 -0.599 0.00 0.00 +0.028 A ENDBRANCH 9 26 BRANCH 8 32 ATOM 32 N LIG 1 -1.335 -1.482 0.023 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.053 -2.087 -0.355 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.688 -1.961 1.141 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -0.101 -1.261 1.956 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.746 -3.434 1.344 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -0.704 -3.930 2.654 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -0.750 -5.313 2.897 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -0.815 -6.191 1.803 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -0.843 -5.699 0.497 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -0.806 -4.324 0.265 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -0.686 -5.841 4.309 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -1.234 -7.081 4.442 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.339 -5.050 5.205 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.593 -5.947 4.763 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 8 32 BRANCH 1 47 ATOM 46 C LIG 1 -5.618 1.795 0.756 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.268 2.300 1.254 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8