REMARK Name = BDB003280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.565 -1.132 -0.524 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.993 -0.386 0.447 0.00 0.00 -0.248 NA ATOM 3 C LIG 1 0.664 -0.085 0.354 0.00 0.00 +0.083 A ATOM 4 C LIG 1 -0.158 -0.532 -0.696 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.474 -1.295 -1.685 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.833 -1.603 -1.603 0.00 0.00 +0.030 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.767 -1.923 -0.018 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.860 -2.959 -0.262 0.00 0.00 +0.166 A ATOM 9 F LIG 1 6.292 -4.228 -0.338 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.497 -2.715 -0.430 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.994 -1.408 -0.358 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.914 -0.376 -0.114 0.00 0.00 +0.136 A ATOM 13 F LIG 1 4.502 0.901 -0.064 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.281 -0.620 0.054 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 9.016 -1.268 0.409 0.00 0.00 +0.277 C ATOM 16 O LIG 1 8.075 -2.296 0.126 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.509 -0.238 -0.791 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.442 -0.747 0.239 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -3.677 -1.448 -0.411 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.380 -0.448 -1.385 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.498 0.714 -1.852 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.047 0.302 -2.040 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -3.215 -2.596 -1.248 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -2.377 -2.288 -1.746 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -2.869 -3.341 -0.634 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.708 -1.940 0.662 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -4.152 -2.937 1.694 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -3.594 -4.013 1.089 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -3.182 -2.369 2.452 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -5.299 -0.813 1.340 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -6.065 -1.131 1.850 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 3 32 ATOM 32 C LIG 1 0.175 0.883 1.405 0.00 0.00 +0.182 C BRANCH 32 33 ATOM 33 N LIG 1 -0.052 2.205 0.854 0.00 0.00 -0.309 N ATOM 34 C LIG 1 -1.192 2.950 0.987 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -0.928 4.126 0.304 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -1.961 5.077 0.265 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.135 4.784 0.868 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.244 3.601 1.512 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.348 4.115 -0.224 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.325 2.623 1.629 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.851 2.955 0.144 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.843 6.301 -0.383 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.100 6.317 -1.073 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.742 6.684 -0.643 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 10