REMARK Name = BDB038313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.821 1.192 0.948 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.112 0.191 1.264 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.412 0.513 1.669 0.00 0.00 +0.168 A ATOM 4 F LIG 1 2.230 -0.505 1.974 0.00 0.00 -0.202 F ATOM 5 C LIG 1 1.834 1.837 1.770 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.910 2.832 1.456 0.00 0.00 +0.168 A ATOM 7 F LIG 1 1.265 4.124 1.531 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.388 2.525 1.048 0.00 0.00 +0.052 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -4.248 -0.417 0.588 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -4.800 0.439 -0.378 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -3.985 1.480 -0.829 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -2.720 1.718 -0.405 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -2.198 0.882 0.520 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -2.934 -0.185 1.036 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -6.114 0.230 -0.830 0.00 0.00 -0.326 N ATOM 16 C LIG 1 -7.088 1.128 -0.146 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -8.511 1.089 -0.811 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -8.691 -0.227 -1.604 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -7.594 -0.448 -2.656 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -6.263 0.217 -2.294 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 -9.583 1.262 0.279 0.00 0.00 +0.063 A ATOM 22 N LIG 1 -10.242 2.455 0.309 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 -11.178 2.635 1.267 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -11.496 1.685 2.221 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -10.813 0.477 2.193 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -9.845 0.259 1.216 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 27 ATOM 27 N LIG 1 -8.627 2.199 -1.814 0.00 0.00 -0.319 NA ATOM 28 H LIG 1 -9.576 2.146 -2.193 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -8.669 3.063 -1.262 0.00 0.00 +0.119 HD ENDBRANCH 17 27 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -5.034 -1.571 1.169 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -7.655 -4.904 -1.165 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -6.533 -4.100 -0.905 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -5.312 -3.976 -1.537 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -4.668 -3.062 -0.842 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -5.424 -2.573 0.191 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -6.620 -3.241 0.179 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -7.657 -3.102 1.024 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -8.669 -3.924 0.676 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -8.734 -4.788 -0.359 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -7.717 -5.801 -2.223 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -7.039 -5.607 -2.952 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -8.669 -5.999 -2.502 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 3.066 2.278 2.163 0.00 0.00 -0.486 OA BRANCH 43 44 ATOM 44 C LIG 1 4.140 1.339 2.122 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 5.457 2.095 2.298 0.00 0.00 +0.042 C BRANCH 45 46 ATOM 46 C LIG 1 5.647 3.281 1.341 0.00 0.00 +0.022 C BRANCH 46 47 ATOM 47 C LIG 1 5.532 2.942 -0.147 0.00 0.00 +0.101 C BRANCH 47 48 ATOM 48 N LIG 1 6.506 1.940 -0.564 0.00 0.00 -0.343 N ATOM 49 H LIG 1 6.314 1.005 -0.188 0.00 0.00 +0.146 HD BRANCH 48 50 ATOM 50 C LIG 1 7.867 2.216 -0.636 0.00 0.00 +0.040 A ATOM 51 C LIG 1 8.811 1.202 -0.515 0.00 0.00 +0.070 A ATOM 52 C LIG 1 8.637 -0.218 -0.200 0.00 0.00 +0.256 C ATOM 53 N LIG 1 9.883 -0.788 -0.217 0.00 0.00 -0.222 N ATOM 54 C LIG 1 10.851 0.141 -0.468 0.00 0.00 +0.255 C ATOM 55 O LIG 1 12.057 -0.005 -0.502 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 7.563 -0.744 0.030 0.00 0.00 -0.269 OA ATOM 57 C LIG 1 10.171 1.419 -0.665 0.00 0.00 +0.051 A ATOM 58 C LIG 1 10.692 2.663 -0.950 0.00 0.00 +0.014 A ATOM 59 C LIG 1 9.778 3.707 -1.095 0.00 0.00 +0.003 A ATOM 60 C LIG 1 8.389 3.481 -0.949 0.00 0.00 +0.024 A BRANCH 53 61 ATOM 61 C LIG 1 10.122 -2.194 0.079 0.00 0.00 +0.171 C ATOM 62 C LIG 1 10.946 -2.305 1.361 0.00 0.00 +0.240 C ATOM 63 O LIG 1 10.634 -1.733 2.405 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 12.092 -3.057 1.297 0.00 0.00 -0.255 N ATOM 65 H LIG 1 12.616 -3.117 2.159 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 12.826 -3.338 0.174 0.00 0.00 +0.219 C ATOM 67 O LIG 1 13.973 -3.768 0.268 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 12.190 -3.036 -1.159 0.00 0.00 +0.098 C ATOM 69 C LIG 1 10.674 -3.015 -1.085 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