REMARK Name = BDB038314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.847 0.433 0.888 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.194 0.004 0.049 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.529 0.315 0.328 0.00 0.00 +0.168 A ATOM 4 F LIG 1 2.457 -0.140 -0.527 0.00 0.00 -0.202 F ATOM 5 C LIG 1 1.875 1.072 1.444 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.839 1.513 2.267 0.00 0.00 +0.168 A ATOM 7 F LIG 1 1.114 2.257 3.351 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.497 1.202 2.006 0.00 0.00 +0.052 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -4.501 -0.556 1.204 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -4.878 -0.464 -0.144 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -3.878 -0.090 -1.048 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -2.590 0.175 -0.724 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -2.248 0.099 0.581 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -3.171 -0.265 1.562 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -6.214 -0.707 -0.516 0.00 0.00 -0.326 N ATOM 16 C LIG 1 -6.919 0.545 -0.894 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -8.468 0.313 -0.896 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -8.803 -1.107 -1.450 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -7.671 -1.676 -2.304 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -6.367 -1.799 -1.506 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 -9.085 1.409 -1.786 0.00 0.00 +0.063 A ATOM 22 N LIG 1 -8.903 1.290 -3.130 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 -9.403 2.262 -3.927 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -10.092 3.365 -3.457 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -10.273 3.485 -2.086 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -9.764 2.502 -1.240 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 27 ATOM 27 N LIG 1 -8.994 0.356 0.499 0.00 0.00 -0.319 NA ATOM 28 H LIG 1 -8.469 -0.339 1.046 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -9.953 0.011 0.488 0.00 0.00 +0.119 HD ENDBRANCH 17 27 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -5.492 -0.938 2.278 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -8.434 -4.782 2.335 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -7.215 -4.096 2.208 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -5.922 -4.529 1.997 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -5.197 -3.429 1.995 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -5.966 -2.306 2.166 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -7.265 -2.714 2.306 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -8.356 -1.954 2.508 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -9.461 -2.720 2.611 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -9.565 -4.063 2.522 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -8.539 -6.165 2.270 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -7.762 -6.608 1.794 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -9.475 -6.467 2.030 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 3.131 1.459 1.823 0.00 0.00 -0.486 OA BRANCH 43 44 ATOM 44 C LIG 1 4.238 0.845 1.163 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 5.523 1.332 1.832 0.00 0.00 +0.042 C BRANCH 45 46 ATOM 46 C LIG 1 5.706 2.858 1.815 0.00 0.00 +0.022 C BRANCH 46 47 ATOM 47 C LIG 1 5.696 3.508 0.426 0.00 0.00 +0.101 C BRANCH 47 48 ATOM 48 N LIG 1 6.697 2.935 -0.474 0.00 0.00 -0.343 N ATOM 49 H LIG 1 6.473 1.968 -0.736 0.00 0.00 +0.146 HD BRANCH 48 50 ATOM 50 C LIG 1 8.055 3.081 -0.186 0.00 0.00 +0.040 A ATOM 51 C LIG 1 8.959 2.050 -0.414 0.00 0.00 +0.070 A ATOM 52 C LIG 1 8.730 0.678 -0.872 0.00 0.00 +0.256 C ATOM 53 N LIG 1 9.952 0.061 -0.917 0.00 0.00 -0.222 N ATOM 54 C LIG 1 10.941 0.890 -0.469 0.00 0.00 +0.255 C ATOM 55 O LIG 1 12.119 0.649 -0.292 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 7.633 0.220 -1.139 0.00 0.00 -0.269 OA ATOM 57 C LIG 1 10.315 2.175 -0.167 0.00 0.00 +0.051 A ATOM 58 C LIG 1 10.872 3.342 0.311 0.00 0.00 +0.014 A ATOM 59 C LIG 1 10.002 4.411 0.528 0.00 0.00 +0.003 A ATOM 60 C LIG 1 8.617 4.282 0.276 0.00 0.00 +0.024 A BRANCH 53 61 ATOM 61 C LIG 1 10.115 -1.355 -1.217 0.00 0.00 +0.171 C ATOM 62 C LIG 1 10.424 -2.099 0.083 0.00 0.00 +0.240 C ATOM 63 O LIG 1 9.814 -1.897 1.132 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 11.437 -3.022 0.036 0.00 0.00 -0.255 N ATOM 65 H LIG 1 11.602 -3.516 0.905 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 12.551 -2.933 -0.756 0.00 0.00 +0.219 C ATOM 67 O LIG 1 13.566 -3.564 -0.475 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 12.496 -1.974 -1.919 0.00 0.00 +0.098 C ATOM 69 C LIG 1 11.075 -1.675 -2.362 0.00 0.00 +0.041 C ENDBRANCH 53 61 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 15