REMARK Name = BDB026197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 0.804 0.266 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.256 -0.602 0.341 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.999 -1.173 0.575 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.131 -0.361 0.749 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.976 1.028 0.674 0.00 0.00 +0.134 A ATOM 6 F LIG 1 3.019 1.853 0.855 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.731 1.608 0.435 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.251 4.247 -2.446 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.149 3.590 -1.063 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.411 3.782 -0.297 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.550 5.158 0.187 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.541 2.818 0.831 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.685 1.852 0.497 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.239 2.051 1.187 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.687 1.340 0.013 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.785 2.089 -1.263 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.443 -0.947 0.988 0.00 0.00 +0.083 A ATOM 18 N LIG 1 4.590 -0.386 0.460 0.00 0.00 -0.225 NA ATOM 19 C LIG 1 5.669 -1.058 0.804 0.00 0.00 +0.161 A ATOM 20 S LIG 1 5.322 -2.454 1.775 0.00 0.00 -0.060 S ATOM 21 C LIG 1 3.654 -2.085 1.736 0.00 0.00 +0.077 A BRANCH 19 22 ATOM 22 N LIG 1 6.932 -0.708 0.398 0.00 0.00 -0.305 N ATOM 23 C LIG 1 7.040 0.624 -0.237 0.00 0.00 +0.135 C ATOM 24 C LIG 1 8.406 0.788 -0.917 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.484 0.555 0.003 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.402 -0.781 0.517 0.00 0.00 +0.179 C ATOM 27 C LIG 1 8.081 -1.023 1.265 0.00 0.00 +0.135 C ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.441 -1.345 0.159 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.251 -0.742 0.021 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.597 -2.707 0.139 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.726 -3.561 0.257 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.006 -3.117 -0.133 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -4.112 -2.906 0.786 0.00 0.00 +0.036 A ATOM 34 C LIG 1 -5.342 -3.322 0.430 0.00 0.00 +0.080 A ATOM 35 C LIG 1 -5.588 -3.989 -0.878 0.00 0.00 +0.252 A ATOM 36 O LIG 1 -6.732 -4.335 -1.158 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.470 -4.171 -1.685 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -4.617 -4.837 -2.970 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.209 -3.741 -1.304 0.00 0.00 +0.102 A BRANCH 33 40 ATOM 40 C LIG 1 -3.857 -2.269 2.116 0.00 0.00 +0.372 C ATOM 41 F LIG 1 -3.573 -0.948 1.970 0.00 0.00 -0.204 F ATOM 42 F LIG 1 -2.797 -2.829 2.752 0.00 0.00 -0.204 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6