REMARK Name = BDB003422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.292 -0.370 -0.482 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.088 -1.085 -0.333 0.00 0.00 +0.309 C ATOM 3 O LIG 1 -1.592 -1.395 0.750 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 -1.427 -1.443 -1.511 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -2.014 -1.311 -2.825 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.843 -0.061 -2.903 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -3.876 -0.150 -1.806 0.00 0.00 +0.117 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -6.244 0.763 1.625 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -5.450 0.331 0.541 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -4.071 0.062 0.663 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -3.501 0.261 1.927 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -4.267 0.683 3.019 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -5.628 0.931 2.870 0.00 0.00 +0.009 A BRANCH 8 19 ATOM 14 C LIG 1 -11.217 -0.044 0.342 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -9.975 0.533 0.797 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -10.249 1.867 1.089 0.00 0.00 +0.140 A ATOM 17 N LIG 1 -9.402 2.812 1.524 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 -8.136 2.367 1.676 0.00 0.00 +0.123 A ATOM 19 C LIG 1 -7.672 1.072 1.441 0.00 0.00 +0.019 A ATOM 20 N LIG 1 -11.573 2.099 0.856 0.00 0.00 -0.346 N ATOM 21 H LIG 1 -12.013 2.997 0.988 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 -8.634 0.146 1.007 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 -8.272 -1.506 0.729 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -12.170 0.960 0.398 0.00 0.00 +0.088 A BRANCH 14 26 ATOM 25 C LIG 1 -11.121 -1.632 -1.597 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -11.492 -1.436 -0.132 0.00 0.00 +0.034 C ENDBRANCH 14 26 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 4 27 ATOM 27 C LIG 1 -0.142 -2.142 -1.427 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 1.049 -1.200 -1.676 0.00 0.00 +0.022 C BRANCH 28 29 ATOM 29 C LIG 1 1.271 -0.127 -0.588 0.00 0.00 -0.007 C ATOM 30 C LIG 1 2.211 0.980 -1.121 0.00 0.00 +0.022 C ATOM 31 C LIG 1 3.010 1.607 0.018 0.00 0.00 +0.105 C ATOM 32 N LIG 1 3.902 0.606 0.617 0.00 0.00 -0.328 N ATOM 33 C LIG 1 3.332 -0.746 0.793 0.00 0.00 +0.105 C ATOM 34 C LIG 1 1.800 -0.721 0.735 0.00 0.00 +0.022 C BRANCH 32 35 ATOM 35 C LIG 1 5.270 0.619 0.299 0.00 0.00 +0.065 A ATOM 36 C LIG 1 5.838 1.246 -0.822 0.00 0.00 +0.146 A ATOM 37 F LIG 1 5.068 1.840 -1.748 0.00 0.00 -0.203 F ATOM 38 C LIG 1 7.217 1.244 -1.064 0.00 0.00 +0.063 A ATOM 39 C LIG 1 8.110 0.637 -0.178 0.00 0.00 +0.031 A ATOM 40 C LIG 1 7.560 -0.030 0.918 0.00 0.00 +0.025 A ATOM 41 C LIG 1 6.175 -0.028 1.153 0.00 0.00 +0.028 A BRANCH 39 42 ATOM 42 N LIG 1 9.468 0.610 -0.506 0.00 0.00 -0.333 N ATOM 43 H LIG 1 9.723 1.413 -1.094 0.00 0.00 +0.147 HD BRANCH 42 44 ATOM 44 C LIG 1 10.489 0.386 0.529 0.00 0.00 +0.158 C ATOM 45 C LIG 1 11.738 1.225 0.200 0.00 0.00 +0.239 C ATOM 46 O LIG 1 11.698 2.232 -0.506 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 12.922 0.803 0.751 0.00 0.00 -0.255 N ATOM 48 H LIG 1 13.734 1.360 0.526 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 13.175 -0.419 1.307 0.00 0.00 +0.219 C ATOM 50 O LIG 1 14.316 -0.754 1.599 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 11.979 -1.296 1.590 0.00 0.00 +0.098 C ATOM 52 C LIG 1 10.889 -1.087 0.554 0.00 0.00 +0.041 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 9