REMARK Name = BDB040656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.947 3.912 0.105 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.523 2.784 -0.077 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.893 1.655 0.583 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -2.086 0.610 0.215 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -2.069 -0.499 0.729 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -1.224 1.070 -0.964 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.240 0.779 -0.830 0.00 0.00 -0.009 A ATOM 8 C LIG 1 0.581 -0.314 -1.639 0.00 0.00 -0.008 A ATOM 9 C LIG 1 1.883 -0.788 -1.705 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.873 -0.157 -0.936 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.518 0.935 -0.113 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.634 -0.863 -2.325 0.00 0.00 +0.199 C ATOM 13 F LIG 1 -0.436 -1.208 -3.622 0.00 0.00 -0.240 F ATOM 14 C LIG 1 1.201 1.408 -0.055 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -1.590 0.333 -2.258 0.00 0.00 +0.082 C ATOM 16 N LIG 1 -1.554 2.465 -0.996 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -1.119 3.167 -1.583 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 4.244 -0.632 -1.000 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.154 -0.594 0.036 0.00 0.00 +0.117 A ATOM 20 N LIG 1 6.310 -1.158 -0.438 0.00 0.00 -0.265 N ATOM 21 N LIG 1 6.212 -1.561 -1.718 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 4.959 -1.247 -2.055 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 7.564 -1.354 0.309 0.00 0.00 +0.135 C ATOM 24 C LIG 1 8.064 -0.117 1.068 0.00 0.00 +0.113 C ATOM 25 N LIG 1 8.286 -0.961 2.271 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 7.396 -2.001 1.691 0.00 0.00 +0.113 C BRANCH 25 27 ATOM 27 C LIG 1 9.682 -1.438 2.335 0.00 0.00 +0.108 C ATOM 28 C LIG 1 9.911 -2.229 3.632 0.00 0.00 +0.181 C ATOM 29 O LIG 1 11.020 -1.361 3.996 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.569 -0.384 3.017 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 10 18 BRANCH 3 31 ATOM 31 C LIG 1 -3.763 1.626 1.736 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 C LIG 1 -4.999 0.736 1.558 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -5.676 0.722 0.334 0.00 0.00 -0.281 N ATOM 34 O LIG 1 -5.430 0.098 2.523 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -6.214 1.995 -0.356 0.00 0.00 +0.143 C ATOM 36 C LIG 1 -7.779 2.094 -0.249 0.00 0.00 +0.110 C ATOM 37 C LIG 1 -7.638 3.598 0.035 0.00 0.00 +0.253 C ATOM 38 F LIG 1 -7.763 4.403 -1.040 0.00 0.00 -0.206 F ATOM 39 F LIG 1 -8.465 4.086 0.986 0.00 0.00 -0.206 F ATOM 40 C LIG 1 -6.197 3.304 0.494 0.00 0.00 +0.110 C BRANCH 35 41 ATOM 41 C LIG 1 -5.719 2.101 -1.805 0.00 0.00 +0.411 C ATOM 42 F LIG 1 -4.390 1.870 -1.887 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -6.336 1.175 -2.579 0.00 0.00 -0.168 F ATOM 44 F LIG 1 -5.965 3.313 -2.341 0.00 0.00 -0.168 F ENDBRANCH 35 41 ENDBRANCH 33 35 BRANCH 33 45 ATOM 45 C LIG 1 -6.386 -0.532 0.021 0.00 0.00 +0.143 C BRANCH 45 46 ATOM 46 C LIG 1 -5.432 -1.626 -0.409 0.00 0.00 -0.030 A ATOM 47 C LIG 1 -5.073 -1.779 -1.759 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.181 -2.783 -2.144 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -3.646 -3.633 -1.183 0.00 0.00 +0.123 A ATOM 50 F LIG 1 -2.788 -4.596 -1.558 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -3.979 -3.496 0.156 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -4.870 -2.494 0.544 0.00 0.00 +0.008 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 9