REMARK Name = BDB031907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.154 -2.345 1.088 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -1.403 -3.050 0.128 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.142 -2.559 -0.230 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.418 -1.417 0.324 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.695 -1.279 -0.309 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.889 -2.252 -1.202 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.318 -0.717 1.299 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.791 -3.012 -1.119 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.736 -3.833 -1.710 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -1.585 -1.197 1.667 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.512 1.186 -0.880 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.196 -0.121 -0.480 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -4.854 -0.682 0.605 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -4.777 -2.020 1.283 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -3.518 -2.828 1.523 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -5.829 -1.942 2.367 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -6.392 -0.680 2.296 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -7.129 -0.379 2.914 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -6.109 -2.838 3.146 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.545 -3.284 0.506 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -5.835 0.075 1.263 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.173 1.360 0.898 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.495 1.919 -0.190 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.066 2.950 -2.416 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.795 1.632 -1.957 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 2.526 -0.253 -0.019 0.00 0.00 -0.278 N ATOM 27 H LIG 1 2.246 0.414 0.690 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 3.899 -0.092 -0.318 0.00 0.00 +0.187 A ATOM 29 C LIG 1 4.496 1.176 -0.105 0.00 0.00 +0.258 A ATOM 30 N LIG 1 5.790 1.464 -0.390 0.00 0.00 -0.190 NA ATOM 31 C LIG 1 6.481 0.412 -0.896 0.00 0.00 +0.198 A ATOM 32 C LIG 1 5.938 -0.833 -1.127 0.00 0.00 +0.160 A ATOM 33 N LIG 1 4.642 -1.101 -0.840 0.00 0.00 -0.232 NA BRANCH 31 34 ATOM 34 S LIG 1 8.161 0.728 -1.322 0.00 0.00 +0.013 S ATOM 35 O LIG 1 8.964 0.480 -0.139 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 8.431 0.023 -2.563 0.00 0.00 -0.168 OA ATOM 37 C LIG 1 8.221 2.462 -1.682 0.00 0.00 +0.202 C ENDBRANCH 31 34 BRANCH 29 38 ATOM 38 O LIG 1 3.690 2.160 0.451 0.00 0.00 -0.477 OA ATOM 39 C LIG 1 4.358 3.406 0.622 0.00 0.00 +0.279 C ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6