REMARK Name = BDB054206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.941 -0.779 -1.284 0.00 0.00 -0.337 N ATOM 2 C LIG 1 -0.719 -0.137 -1.340 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.983 1.231 -1.454 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.103 2.123 -1.548 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.412 1.629 -1.511 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.669 0.264 -1.364 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.402 1.407 -1.446 0.00 0.00 -0.008 A ATOM 8 C LIG 1 0.599 -0.636 -1.306 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -2.954 0.146 -1.324 0.00 0.00 +0.092 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 3.027 -0.129 -1.348 0.00 0.00 -0.297 N ATOM 11 H LIG 1 3.671 0.614 -1.573 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 3.636 -1.259 -0.864 0.00 0.00 +0.135 C ATOM 13 S LIG 1 3.032 -2.405 0.191 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 4.929 -1.442 -1.276 0.00 0.00 -0.326 N ATOM 15 H LIG 1 5.390 -2.237 -0.843 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 5.729 -0.667 -2.217 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 6.548 0.436 -1.538 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 7.670 -0.100 -0.702 0.00 0.00 -0.021 A ATOM 19 C LIG 1 7.620 -0.450 0.686 0.00 0.00 +0.003 A ATOM 20 C LIG 1 8.887 -0.910 1.048 0.00 0.00 +0.047 A ATOM 21 C LIG 1 9.195 -1.347 2.341 0.00 0.00 +0.026 A ATOM 22 C LIG 1 8.175 -1.316 3.296 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.900 -0.862 2.968 0.00 0.00 +0.001 A ATOM 24 N LIG 1 9.680 -0.834 -0.073 0.00 0.00 -0.360 N ATOM 25 H LIG 1 10.655 -1.101 -0.104 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 6.610 -0.425 1.671 0.00 0.00 +0.010 A ATOM 27 C LIG 1 8.960 -0.349 -1.131 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 28 ATOM 28 C LIG 1 -2.143 -2.212 -1.109 0.00 0.00 +0.217 C BRANCH 28 31 ATOM 29 N LIG 1 -4.387 -3.067 -1.802 0.00 0.00 -0.303 N ATOM 30 H LIG 1 -4.881 -3.559 -2.540 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -3.089 -2.799 -2.137 0.00 0.00 +0.233 C ATOM 32 O LIG 1 -2.730 -3.035 -3.292 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -5.024 -2.995 -0.494 0.00 0.00 +0.225 C BRANCH 33 34 ATOM 34 C LIG 1 -4.860 -4.284 0.306 0.00 0.00 +0.324 C ATOM 35 O LIG 1 -4.233 -5.268 -0.060 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.518 -4.161 1.495 0.00 0.00 -0.464 OA BRANCH 36 38 ATOM 37 C LIG 1 -6.585 -6.254 2.067 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -5.447 -5.298 2.369 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 7 39 ATOM 39 C LIG 1 -3.157 2.698 -1.565 0.00 0.00 +0.121 C BRANCH 39 40 ATOM 40 N LIG 1 -2.918 3.564 -0.401 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -3.404 2.942 0.852 0.00 0.00 +0.100 C ATOM 42 C LIG 1 -3.750 3.983 1.938 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -4.885 4.846 1.546 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 -4.878 6.081 2.325 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -4.881 5.109 0.093 0.00 0.00 +0.099 C ATOM 46 C LIG 1 -3.513 4.902 -0.597 0.00 0.00 +0.100 C ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 14