REMARK Name = BDB008305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.009 -0.702 -0.032 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.658 -1.042 -1.411 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.289 -1.726 -1.489 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.318 -1.055 -0.521 0.00 0.00 -0.026 C ATOM 5 C LIG 1 0.128 0.383 -0.947 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.560 0.021 -0.470 0.00 0.00 +0.004 C ATOM 7 C LIG 1 1.177 -1.461 -0.725 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -0.804 -1.162 0.938 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.317 -1.404 1.036 0.00 0.00 +0.108 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.976 0.310 0.581 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -6.135 -0.069 1.601 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -4.845 -0.417 1.423 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -4.346 -0.384 0.174 0.00 0.00 +0.218 A ATOM 14 N LIG 1 -5.095 -0.022 -0.882 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.385 0.307 -0.662 0.00 0.00 +0.121 A BRANCH 10 19 ATOM 16 C LIG 1 -11.061 2.268 1.351 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.207 2.278 0.074 0.00 0.00 +0.059 C ATOM 18 N LIG 1 -8.757 2.015 0.276 0.00 0.00 -0.282 NA ATOM 19 C LIG 1 -8.422 0.667 0.809 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -9.319 -0.363 0.164 0.00 0.00 +0.042 A ATOM 21 N LIG 1 -9.210 -1.722 0.311 0.00 0.00 -0.356 N ATOM 22 H LIG 1 -8.493 -2.204 0.836 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -10.204 -2.353 -0.407 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -10.975 -1.359 -1.018 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -12.067 -1.747 -1.818 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -12.349 -3.108 -1.981 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -11.562 -4.076 -1.362 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -10.474 -3.717 -0.562 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -10.409 -0.113 -0.643 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -10.803 1.283 -0.974 0.00 0.00 +0.056 C BRANCH 18 31 ATOM 31 C LIG 1 -7.987 3.144 0.846 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -7.833 3.364 2.365 0.00 0.00 +0.355 C ATOM 33 F LIG 1 -7.531 2.214 3.014 0.00 0.00 -0.208 F ATOM 34 F LIG 1 -8.978 3.838 2.906 0.00 0.00 -0.208 F ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 6 35 ATOM 35 C LIG 1 2.700 0.618 -1.292 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 3.987 -0.030 -0.995 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 4.534 0.326 0.338 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.676 1.368 0.329 0.00 0.00 +0.120 C ATOM 39 N LIG 1 6.811 0.952 -0.524 0.00 0.00 -0.325 N ATOM 40 C LIG 1 6.436 0.040 -1.633 0.00 0.00 +0.120 C ATOM 41 C LIG 1 4.971 0.270 -2.064 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 8.001 0.547 0.105 0.00 0.00 +0.066 A ATOM 43 C LIG 1 8.085 -0.087 1.351 0.00 0.00 +0.146 A ATOM 44 F LIG 1 6.977 -0.381 2.049 0.00 0.00 -0.203 F ATOM 45 C LIG 1 9.311 -0.479 1.898 0.00 0.00 +0.063 A ATOM 46 C LIG 1 10.524 -0.231 1.241 0.00 0.00 +0.031 A ATOM 47 C LIG 1 10.445 0.380 -0.011 0.00 0.00 +0.025 A ATOM 48 C LIG 1 9.212 0.764 -0.565 0.00 0.00 +0.028 A BRANCH 46 49 ATOM 49 N LIG 1 11.691 -0.720 1.829 0.00 0.00 -0.333 N ATOM 50 H LIG 1 11.610 -0.661 2.846 0.00 0.00 +0.147 HD BRANCH 49 51 ATOM 51 C LIG 1 13.060 -0.382 1.404 0.00 0.00 +0.158 C ATOM 52 C LIG 1 13.313 1.131 1.317 0.00 0.00 +0.239 C ATOM 53 O LIG 1 12.937 1.927 2.177 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.061 1.560 0.248 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.214 2.558 0.195 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.902 0.797 -0.522 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.713 1.324 -1.279 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.848 -0.696 -0.308 0.00 0.00 +0.098 C ATOM 59 C LIG 1 13.466 -1.141 0.143 0.00 0.00 +0.041 C ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9