REMARK Name = BDB042928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.150 1.195 0.106 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.718 1.322 -0.202 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.138 -0.067 0.086 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.341 -0.121 0.560 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.721 -0.309 -0.845 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.386 -0.829 -1.172 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.176 -0.775 0.943 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.496 -0.177 0.460 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.427 2.058 -0.317 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.030 2.125 -0.411 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.485 3.210 -1.011 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.332 4.130 -1.499 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.676 4.078 -1.434 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.239 3.015 -0.835 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.060 0.987 0.262 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.599 0.159 1.861 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.757 1.200 1.436 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.634 2.341 2.241 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -6.337 2.427 3.447 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -7.139 1.369 3.861 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.782 1.451 5.035 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.265 0.225 3.089 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.778 -1.426 0.333 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.657 -1.103 1.108 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.685 -1.848 1.243 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.866 -0.518 -0.109 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.374 0.680 -0.921 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.814 -0.095 1.011 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -7.122 -2.737 -1.670 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.760 -2.755 -0.289 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.884 -1.182 -1.078 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.702 -2.748 -1.038 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.996 -3.501 -1.397 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.244 -3.284 0.326 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.472 -0.730 -2.450 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.793 0.770 -2.621 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.108 1.236 -1.969 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 5.136 1.182 -0.498 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 4.310 2.257 0.067 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 6.515 1.286 0.032 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 7.132 -0.087 0.356 0.00 0.00 +0.086 C ATOM 42 C LIG 1 7.357 -1.034 -0.818 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 43 C LIG 1 8.366 0.064 1.253 0.00 0.00 +0.219 C ATOM 44 N LIG 1 9.542 0.639 0.780 0.00 0.00 -0.307 N ATOM 45 C LIG 1 10.681 0.649 1.690 0.00 0.00 +0.131 C ATOM 46 C LIG 1 9.877 0.823 -0.622 0.00 0.00 +0.131 C ATOM 47 O LIG 1 8.277 -0.318 2.427 0.00 0.00 -0.275 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15