REMARK Name = BDB030598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 -0.488 -0.137 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.153 -0.405 -1.021 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.109 0.511 -2.004 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.251 -1.240 -0.822 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.238 -2.118 0.208 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.152 -2.146 0.992 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.064 -1.378 0.871 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.059 0.316 -0.378 0.00 0.00 -0.325 N ATOM 9 H LIG 1 -0.748 1.230 -0.703 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.046 0.418 0.707 0.00 0.00 +0.125 C BRANCH 10 14 ATOM 11 N LIG 1 -6.059 0.697 0.614 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -5.603 -0.114 -0.532 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -4.102 0.045 -0.752 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -3.291 -0.500 0.449 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -4.174 -0.563 1.715 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -5.152 0.610 1.776 0.00 0.00 +0.087 C BRANCH 14 17 ATOM 17 N LIG 1 -2.864 -1.890 0.150 0.00 0.00 -0.323 NA ATOM 18 H LIG 1 -2.277 -1.836 -0.689 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -2.181 -2.163 0.864 0.00 0.00 +0.119 HD ENDBRANCH 14 17 BRANCH 11 20 ATOM 20 C LIG 1 -7.446 0.295 0.974 0.00 0.00 +0.180 C BRANCH 20 24 ATOM 21 N LIG 1 -7.809 2.654 1.491 0.00 0.00 -0.328 N ATOM 22 H LIG 1 -8.123 3.389 2.106 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.967 2.791 0.942 0.00 0.00 +0.145 HD ATOM 24 C LIG 1 -8.116 1.368 1.837 0.00 0.00 +0.225 C ATOM 25 O LIG 1 -8.906 1.121 2.741 0.00 0.00 -0.275 OA ENDBRANCH 20 24 ENDBRANCH 11 20 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 3.377 -1.235 -1.677 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 3.471 -0.355 -2.852 0.00 0.00 +0.075 C ATOM 28 C LIG 1 4.166 -0.798 -4.115 0.00 0.00 +0.024 C ATOM 29 C LIG 1 2.678 -0.640 -4.102 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 4.629 -1.744 -1.103 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 5.341 -0.702 -0.261 0.00 0.00 -0.030 A ATOM 32 C LIG 1 6.183 0.247 -0.857 0.00 0.00 +0.006 A ATOM 33 C LIG 1 6.830 1.212 -0.081 0.00 0.00 +0.013 A ATOM 34 C LIG 1 6.645 1.251 1.308 0.00 0.00 +0.055 A ATOM 35 C LIG 1 5.809 0.298 1.906 0.00 0.00 +0.013 A ATOM 36 C LIG 1 5.159 -0.663 1.128 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 7.363 2.274 2.152 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.542 1.804 2.644 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.670 3.414 1.472 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.641 2.675 3.237 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 11