REMARK Name = BDB013448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.636 2.136 1.849 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.021 2.080 0.579 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.306 2.496 0.380 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.011 3.007 1.466 0.00 0.00 +0.128 A ATOM 5 F LIG 1 -3.284 3.403 1.314 0.00 0.00 -0.205 F ATOM 6 C LIG 1 -1.423 3.105 2.722 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -0.105 2.676 2.913 0.00 0.00 +0.007 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.094 1.664 1.981 0.00 0.00 +0.060 C BRANCH 8 19 ATOM 9 C LIG 1 4.559 1.195 0.282 0.00 0.00 +0.046 C ATOM 10 C LIG 1 3.566 0.094 0.541 0.00 0.00 -0.017 A ATOM 11 C LIG 1 3.764 -1.192 -0.016 0.00 0.00 +0.116 A ATOM 12 N LIG 1 4.786 -1.670 -0.798 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 4.537 -2.942 -1.083 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 3.379 -3.265 -0.486 0.00 0.00 -0.247 N ATOM 15 C LIG 1 2.858 -4.601 -0.625 0.00 0.00 +0.175 C ATOM 16 C LIG 1 2.841 -2.207 0.196 0.00 0.00 +0.089 A ATOM 17 C LIG 1 1.685 -2.038 0.953 0.00 0.00 +0.030 A ATOM 18 C LIG 1 1.489 -0.771 1.514 0.00 0.00 +0.007 A ATOM 19 C LIG 1 2.393 0.298 1.327 0.00 0.00 -0.034 A ENDBRANCH 8 19 BRANCH 8 20 ATOM 20 C LIG 1 2.765 1.796 3.366 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 2.195 0.956 4.486 0.00 0.00 +0.306 C ATOM 22 O LIG 1 1.631 -0.122 4.426 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 2.432 1.522 5.696 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 2.111 0.849 6.339 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 ENDBRANCH 1 8 BRANCH 3 25 ATOM 25 C LIG 1 -1.950 2.360 -0.976 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 N LIG 1 -2.088 0.938 -1.362 0.00 0.00 -0.169 NA ATOM 27 S LIG 1 -1.603 0.575 -2.942 0.00 0.00 +0.066 S ATOM 28 O LIG 1 -2.481 1.258 -3.865 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -0.173 0.801 -2.998 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -1.890 -1.146 -3.022 0.00 0.00 +0.167 A ATOM 31 C LIG 1 -3.193 -1.593 -2.911 0.00 0.00 +0.242 A ATOM 32 N LIG 1 -3.528 -2.903 -2.885 0.00 0.00 -0.220 NA ATOM 33 C LIG 1 -2.512 -3.790 -2.990 0.00 0.00 +0.115 A ATOM 34 C LIG 1 -1.175 -3.428 -3.107 0.00 0.00 +0.022 A ATOM 35 O LIG 1 -4.242 -0.722 -2.894 0.00 0.00 -0.471 OA ATOM 36 C LIG 1 -4.465 -0.064 -1.637 0.00 0.00 +0.188 C ATOM 37 C LIG 1 -5.250 1.215 -1.931 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -0.854 -2.072 -3.117 0.00 0.00 +0.035 A ATOM 39 C LIG 1 -3.241 0.223 -0.738 0.00 0.00 +0.154 C ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 7