REMARK Name = BDB018047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.119 -0.168 -0.756 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.307 -1.138 -1.350 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.591 -2.269 -1.712 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.096 -0.597 -1.449 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.015 -1.064 -0.322 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.994 0.131 -0.234 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.794 0.190 1.046 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.154 0.059 0.752 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.129 0.065 1.727 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.703 0.214 3.047 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.340 0.355 3.364 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.870 0.232 4.314 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.345 -0.054 -0.618 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.239 -0.136 -1.082 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.371 0.347 2.356 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.128 1.341 -0.424 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.139 0.004 -1.308 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.019 -0.027 -2.523 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.046 0.904 -1.207 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.351 1.005 -0.408 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.631 -2.444 -0.466 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -1.927 -3.186 0.684 0.00 0.00 +0.164 A ATOM 23 F LIG 1 -1.641 -2.683 1.895 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -2.516 -4.436 0.557 0.00 0.00 +0.165 A ATOM 25 CL LIG 1 -2.919 -5.381 1.932 0.00 0.00 -0.059 Cl ATOM 26 N LIG 1 -2.835 -5.008 -0.624 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 -2.532 -4.292 -1.726 0.00 0.00 +0.113 A ATOM 28 C LIG 1 -1.945 -3.030 -1.699 0.00 0.00 +0.026 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.227 -0.565 0.304 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.495 0.553 0.706 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.143 0.675 0.353 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.491 -0.312 -0.406 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.244 -1.426 -0.800 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.596 -1.554 -0.451 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 8.360 -1.681 0.329 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.658 -0.741 0.650 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.145 0.275 1.385 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.080 0.024 1.536 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.830 2.500 -0.986 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.291 3.853 -0.614 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.242 4.087 0.446 0.00 0.00 +0.005 C ATOM 42 C LIG 1 0.083 4.335 -1.004 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6