REMARK Name = BDB054054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.955 0.924 -0.350 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.376 0.634 -1.597 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.265 1.471 -1.751 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.531 1.446 -2.881 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.185 0.554 -3.910 0.00 0.00 +0.057 A ATOM 6 C LIG 1 0.974 -0.248 -3.778 0.00 0.00 +0.014 A ATOM 7 N LIG 1 0.180 2.298 -0.624 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.768 -0.203 -2.625 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.245 1.993 0.258 0.00 0.00 +0.336 A ATOM 10 O LIG 1 1.436 2.535 1.336 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.895 -3.452 0.506 0.00 0.00 +0.124 A ATOM 12 C LIG 1 5.421 -2.263 1.016 0.00 0.00 +0.095 A ATOM 13 C LIG 1 4.653 -1.113 0.823 0.00 0.00 +0.173 A ATOM 14 C LIG 1 3.444 -1.064 0.152 0.00 0.00 +0.066 A ATOM 15 C LIG 1 3.070 0.319 0.204 0.00 0.00 +0.192 A ATOM 16 N LIG 1 3.962 1.007 0.935 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 2.907 -2.281 -0.314 0.00 0.00 +0.019 A ATOM 18 O LIG 1 4.963 0.125 1.277 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 3.652 -3.458 -0.138 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 6.770 -4.741 1.204 0.00 0.00 +0.277 C ATOM 21 O LIG 1 5.490 -4.683 0.585 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.010 0.495 -5.176 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -2.316 0.821 -4.978 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -0.548 1.346 -6.131 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -1.018 -0.743 -5.744 0.00 0.00 -0.166 F ENDBRANCH 5 22 BRANCH 7 26 ATOM 26 C LIG 1 -0.818 3.314 -0.381 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 -2.174 2.744 -0.023 0.00 0.00 -0.006 A ATOM 28 C LIG 1 -3.359 3.129 -0.664 0.00 0.00 +0.046 A ATOM 29 CL LIG 1 -3.388 4.287 -1.945 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -4.585 2.580 -0.275 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -4.651 1.641 0.758 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -3.490 1.249 1.415 0.00 0.00 +0.122 A ATOM 33 C LIG 1 -2.268 1.814 1.032 0.00 0.00 +0.052 A BRANCH 32 34 ATOM 34 O LIG 1 -3.401 0.355 2.443 0.00 0.00 -0.478 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.545 -0.429 2.785 0.00 0.00 +0.278 C ATOM 36 C LIG 1 -5.334 0.289 3.875 0.00 0.00 +0.064 C BRANCH 35 37 ATOM 37 C LIG 1 -4.076 -1.790 3.300 0.00 0.00 +0.346 C ATOM 38 O LIG 1 -4.537 -2.414 4.243 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.094 -2.341 2.554 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -2.907 -3.195 2.996 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 9