REMARK Name = BDB030441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.431 -1.486 -1.042 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -1.012 -0.197 -0.495 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.215 0.292 -0.952 0.00 0.00 +0.256 A ATOM 4 O LIG 1 0.904 -0.266 -1.802 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 0.687 1.571 -0.361 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.125 2.215 0.485 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.423 1.696 0.892 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.857 0.505 0.390 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.167 2.555 1.895 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -1.671 3.584 2.354 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.405 2.174 2.299 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.823 1.308 1.980 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -3.885 2.739 2.984 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 -3.093 -0.042 0.759 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -2.965 -1.008 1.079 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.218 -0.046 -0.126 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -5.225 -1.003 0.057 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.064 -1.948 0.997 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.380 -1.016 -0.725 0.00 0.00 +0.044 A ATOM 20 C LIG 1 -6.588 -0.044 -1.715 0.00 0.00 -0.041 A ATOM 21 C LIG 1 -5.588 0.932 -1.880 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -4.430 0.946 -1.088 0.00 0.00 +0.026 A BRANCH 20 23 ATOM 23 C LIG 1 -7.822 -0.071 -2.585 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -8.681 1.163 -2.739 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -9.189 -0.002 -1.944 0.00 0.00 +0.009 C ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 5 26 ATOM 26 C LIG 1 2.032 2.094 -0.785 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 C LIG 1 3.183 1.449 -0.054 0.00 0.00 -0.003 A ATOM 28 C LIG 1 4.047 0.571 -0.706 0.00 0.00 +0.168 A ATOM 29 F LIG 1 3.899 0.303 -2.012 0.00 0.00 -0.202 F ATOM 30 C LIG 1 5.098 -0.005 0.004 0.00 0.00 +0.175 A ATOM 31 N LIG 1 5.346 0.241 1.304 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 4.496 1.086 1.925 0.00 0.00 +0.113 A ATOM 33 C LIG 1 3.419 1.706 1.301 0.00 0.00 +0.026 A BRANCH 30 34 ATOM 34 N LIG 1 5.975 -0.919 -0.642 0.00 0.00 -0.187 N ATOM 35 H LIG 1 5.865 -0.859 -1.653 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 5.720 -2.519 -0.223 0.00 0.00 +0.111 S ATOM 37 O LIG 1 6.433 -3.318 -1.195 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 4.318 -2.754 0.026 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 6.524 -2.669 1.246 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 6.185 -3.508 1.715 0.00 0.00 +0.150 HD BRANCH 39 41 ATOM 41 C LIG 1 7.987 -2.576 1.192 0.00 0.00 +0.078 C ATOM 42 C LIG 1 8.760 -2.291 2.450 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.702 -1.266 1.357 0.00 0.00 +0.022 C ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 10