REMARK Name = BDB026072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.145 0.064 -0.488 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.037 1.282 0.225 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.212 1.877 0.428 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.379 1.278 -0.077 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.256 0.072 -0.777 0.00 0.00 +0.135 A ATOM 6 F LIG 1 2.337 -0.537 -1.290 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.016 -0.530 -0.985 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.775 -1.083 -3.611 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.275 -1.173 -2.166 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.298 -2.594 -1.726 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.616 -2.954 -1.197 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.228 -2.928 -0.754 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.119 -3.684 -1.500 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.658 -1.752 0.089 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.427 -0.500 -0.666 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.876 -0.511 -2.071 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.708 1.864 0.136 0.00 0.00 +0.112 A ATOM 18 S LIG 1 2.964 3.562 0.010 0.00 0.00 -0.075 S ATOM 19 C LIG 1 4.623 3.334 0.353 0.00 0.00 +0.080 A ATOM 20 C LIG 1 4.912 1.990 0.517 0.00 0.00 +0.133 A ATOM 21 N LIG 1 3.792 1.166 0.406 0.00 0.00 -0.234 NA BRANCH 20 22 ATOM 22 C LIG 1 6.271 1.503 0.826 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.550 0.140 0.718 0.00 0.00 -0.294 N ATOM 24 C LIG 1 5.672 -0.856 0.091 0.00 0.00 +0.123 C ATOM 25 C LIG 1 6.443 -2.108 -0.368 0.00 0.00 +0.103 C ATOM 26 N LIG 1 7.191 -2.772 0.717 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 8.193 -3.684 0.173 0.00 0.00 +0.105 C ATOM 28 C LIG 1 7.779 -1.806 1.667 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.850 -0.350 1.170 0.00 0.00 +0.123 C ATOM 30 O LIG 1 7.144 2.300 1.175 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.256 1.816 0.695 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.046 1.225 0.438 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.458 2.959 1.425 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.609 3.741 1.833 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.893 3.178 1.773 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.950 3.429 0.797 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -6.209 3.636 1.232 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -6.527 3.609 2.681 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -7.671 3.777 3.081 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -5.464 3.386 3.518 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.674 3.389 4.511 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -4.177 3.183 3.086 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.603 3.483 -0.657 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -4.312 2.247 -1.137 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.629 3.950 -1.415 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.539 4.279 -0.915 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6