REMARK Name = BDB036301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.338 0.822 -0.306 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.276 1.145 1.044 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.257 1.925 1.870 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.822 1.548 3.293 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.683 1.262 3.228 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.824 0.772 1.820 0.00 0.00 -0.044 A ATOM 7 C LIG 1 1.890 0.078 1.271 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.877 -0.256 -0.098 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.743 0.104 -0.860 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.523 1.208 -1.164 0.00 0.00 +0.145 C BRANCH 10 21 ATOM 11 C LIG 1 -4.013 -1.688 -0.615 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -4.623 -1.171 0.568 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.598 -0.252 0.344 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -5.551 0.810 -0.537 0.00 0.00 +0.167 A ATOM 15 C LIG 1 -6.661 1.669 -0.615 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -7.786 1.440 0.182 0.00 0.00 +0.075 A ATOM 17 C LIG 1 -7.735 0.359 1.042 0.00 0.00 +0.127 A ATOM 18 S LIG 1 -4.154 1.213 -1.524 0.00 0.00 +0.066 S ATOM 19 O LIG 1 -4.014 2.654 -1.446 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 -4.323 0.559 -2.805 0.00 0.00 -0.153 OA ATOM 21 N LIG 1 -2.796 0.532 -0.774 0.00 0.00 -0.169 NA ATOM 22 N LIG 1 -6.677 -0.478 1.134 0.00 0.00 -0.219 NA ATOM 23 C LIG 1 -2.678 -0.963 -0.823 0.00 0.00 +0.154 C BRANCH 16 24 ATOM 24 C LIG 1 -8.987 2.334 0.165 0.00 0.00 +0.419 C ATOM 25 F LIG 1 -9.114 3.035 -0.995 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -10.155 1.652 0.317 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -8.958 3.257 1.162 0.00 0.00 -0.166 F ENDBRANCH 16 24 BRANCH 11 29 ATOM 28 C LIG 1 -3.044 -3.641 0.779 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -3.838 -3.209 -0.448 0.00 0.00 +0.042 C ENDBRANCH 11 29 ENDBRANCH 10 21 ENDBRANCH 1 10 BRANCH 8 30 ATOM 30 C LIG 1 3.059 -1.056 -0.672 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 4.450 -0.532 -0.266 0.00 0.00 -0.034 A ATOM 32 C LIG 1 5.478 -1.419 0.173 0.00 0.00 -0.017 A ATOM 33 C LIG 1 5.261 -2.902 0.295 0.00 0.00 +0.046 C ATOM 34 C LIG 1 6.726 -0.851 0.517 0.00 0.00 +0.116 A ATOM 35 N LIG 1 7.875 -1.450 0.975 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 8.790 -0.510 1.164 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 8.234 0.665 0.819 0.00 0.00 -0.247 N ATOM 38 C LIG 1 9.003 1.876 0.922 0.00 0.00 +0.175 C ATOM 39 C LIG 1 6.934 0.518 0.416 0.00 0.00 +0.089 A ATOM 40 C LIG 1 5.952 1.408 -0.010 0.00 0.00 +0.030 A ATOM 41 C LIG 1 4.714 0.853 -0.346 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 3.018 -1.428 -2.170 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 3.046 -0.278 -3.144 0.00 0.00 +0.306 C ATOM 44 O LIG 1 3.836 0.646 -3.200 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 2.069 -0.377 -4.073 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 2.237 0.387 -4.667 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 8 30 TORSDOF 9