REMARK Name = BDB058393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.497 1.488 -1.012 0.00 0.00 +0.166 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.794 0.540 -0.982 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.046 1.260 -0.309 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.508 0.395 -1.442 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.208 -0.507 -2.226 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.825 -0.465 -1.231 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 4.916 -0.305 -0.146 0.00 0.00 +0.238 C ATOM 8 N LIG 1 5.828 -1.345 -0.126 0.00 0.00 -0.284 N ATOM 9 H LIG 1 5.670 -2.108 -0.773 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.917 0.688 0.582 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 6.953 -1.484 0.712 0.00 0.00 +0.034 A ATOM 12 C LIG 1 7.738 -2.628 0.543 0.00 0.00 +0.027 A ATOM 13 C LIG 1 8.873 -2.835 1.332 0.00 0.00 +0.048 A ATOM 14 C LIG 1 9.247 -1.905 2.305 0.00 0.00 +0.130 A ATOM 15 C LIG 1 8.467 -0.764 2.477 0.00 0.00 +0.048 A ATOM 16 C LIG 1 7.327 -0.556 1.685 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 10.376 -2.234 2.998 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 10.818 -1.339 4.003 0.00 0.00 +0.575 C ATOM 19 F LIG 1 11.116 -0.128 3.484 0.00 0.00 -0.133 F ATOM 20 F LIG 1 11.940 -1.841 4.564 0.00 0.00 -0.133 F ATOM 21 F LIG 1 9.891 -1.198 4.975 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 4.405 -0.375 -2.649 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 5.018 0.990 -2.978 0.00 0.00 +0.123 C BRANCH 23 25 ATOM 24 O LIG 1 6.023 -0.002 -4.969 0.00 0.00 -0.251 OA ATOM 25 C LIG 1 5.654 0.976 -4.342 0.00 0.00 +0.305 C BRANCH 25 26 ATOM 26 O LIG 1 5.830 2.217 -4.833 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 6.269 2.073 -5.698 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -0.810 1.142 -1.597 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -0.862 1.237 -2.604 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -1.626 0.177 -1.049 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -1.383 -0.378 0.025 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.842 -0.256 -1.897 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -3.627 -1.151 -1.044 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -3.183 -1.355 -0.154 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.514 -2.060 -1.567 0.00 0.00 +0.261 C ATOM 36 O LIG 1 -4.781 -2.089 -2.764 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.092 -2.970 -0.601 0.00 0.00 +0.103 A ATOM 38 N LIG 1 -5.018 -2.860 0.771 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -4.552 -2.113 1.267 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -5.698 -3.885 1.389 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -6.232 -4.685 0.381 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -6.987 -5.818 0.738 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.176 -6.102 2.095 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -6.633 -5.286 3.086 0.00 0.00 +0.022 A ATOM 45 CL LIG 1 -8.098 -7.485 2.547 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -5.880 -4.156 2.750 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -5.853 -4.099 -0.856 0.00 0.00 +0.041 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 -3.661 0.900 -2.501 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -4.093 2.012 -1.568 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -4.948 1.769 -0.484 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -5.373 2.811 0.361 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -4.955 4.134 0.096 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -5.378 5.175 0.939 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -6.202 4.914 2.034 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -6.615 3.611 2.297 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -4.116 4.377 -1.000 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -6.207 2.567 1.464 0.00 0.00 +0.008 A ATOM 58 C LIG 1 -3.686 3.329 -1.817 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 59 ATOM 59 C LIG 1 0.512 1.755 0.502 0.00 0.00 +0.111 C BRANCH 59 60 ATOM 60 C LIG 1 -0.438 2.814 0.906 0.00 0.00 +0.177 A ATOM 61 N LIG 1 -1.492 2.608 1.706 0.00 0.00 -0.138 NA ATOM 62 N LIG 1 -2.016 3.844 1.714 0.00 0.00 -0.176 N ATOM 63 H LIG 1 -2.894 4.059 2.180 0.00 0.00 +0.214 HD ATOM 64 N LIG 1 -1.316 4.778 1.050 0.00 0.00 -0.049 NA ATOM 65 N LIG 1 -0.298 4.119 0.515 0.00 0.00 -0.113 NA ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 18