REMARK Name = BDB010454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 2.091 -0.606 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.665 0.734 -0.869 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.576 0.154 -0.701 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.366 1.195 -0.240 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.651 1.071 0.121 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.087 -0.193 0.004 0.00 0.00 +0.221 A ATOM 7 N LIG 1 2.395 -1.266 -0.434 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 1.118 -1.123 -0.831 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.684 2.369 -0.196 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.686 5.238 1.649 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.171 4.591 0.397 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -2.121 3.665 0.461 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.616 3.073 -0.704 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.138 3.448 -1.946 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.171 4.382 -2.020 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.686 4.951 -0.854 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 4.520 -0.429 0.415 0.00 0.00 +0.300 C ATOM 18 N LIG 1 5.180 0.742 0.841 0.00 0.00 -0.184 N ATOM 19 H LIG 1 4.660 1.621 0.856 0.00 0.00 +0.177 HD ATOM 20 O LIG 1 5.049 -1.529 0.421 0.00 0.00 -0.265 OA BRANCH 18 21 ATOM 21 S LIG 1 6.791 0.870 1.163 0.00 0.00 +0.043 S ATOM 22 O LIG 1 6.991 2.243 1.577 0.00 0.00 -0.155 OA ATOM 23 O LIG 1 7.539 0.317 0.058 0.00 0.00 -0.155 OA ATOM 24 C LIG 1 7.000 -0.160 2.601 0.00 0.00 +0.218 C ENDBRANCH 18 21 ENDBRANCH 6 17 BRANCH 8 25 ATOM 25 N LIG 1 0.398 -2.196 -1.338 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -0.030 -1.931 -2.219 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 0.991 -3.534 -1.458 0.00 0.00 +0.072 C ATOM 28 C LIG 1 1.397 -4.134 -0.115 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 2.101 -3.560 -2.474 0.00 0.00 +0.009 C ATOM 30 C LIG 1 1.801 -3.418 -3.948 0.00 0.00 +0.005 C ATOM 31 C LIG 1 2.269 -4.739 -3.402 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -1.918 0.055 -1.173 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -2.722 -0.238 0.071 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -2.328 -1.246 0.962 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -3.068 -1.504 2.119 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.224 -0.765 2.406 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -4.620 0.241 1.514 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -3.880 0.499 0.358 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -5.017 -1.020 3.664 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -4.754 -0.106 4.637 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -6.363 -0.971 3.459 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.773 -2.240 4.220 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9