REMARK Name = BDB021855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.626 0.516 0.298 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.945 0.143 0.614 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.372 -1.043 0.054 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.654 -1.677 -0.251 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.653 0.839 1.338 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.195 -0.491 -0.258 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 2.645 0.763 -0.791 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.286 0.549 -1.459 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.267 -0.242 -0.625 0.00 0.00 +0.080 C ATOM 10 C LIG 1 0.937 -1.431 0.079 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.272 -1.075 0.726 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 4.522 -0.293 0.361 0.00 0.00 +0.084 C BRANCH 12 13 ATOM 13 C LIG 1 5.624 0.015 -0.663 0.00 0.00 +0.015 C BRANCH 13 15 ATOM 14 C LIG 1 7.563 -1.136 0.541 0.00 0.00 +0.004 C ATOM 15 C LIG 1 7.012 0.161 -0.030 0.00 0.00 -0.002 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.679 -1.578 0.071 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -3.833 -2.900 -0.367 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -5.096 -3.515 -0.397 0.00 0.00 +0.057 A ATOM 19 C LIG 1 -6.216 -2.785 0.028 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -6.086 -1.454 0.451 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -4.810 -0.863 0.468 0.00 0.00 +0.035 A BRANCH 18 22 ATOM 22 C LIG 1 -5.236 -4.951 -0.840 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -4.276 -5.329 -1.730 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -5.145 -5.823 0.201 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.428 -5.208 -1.446 0.00 0.00 -0.166 F ENDBRANCH 18 22 BRANCH 20 26 ATOM 26 C LIG 1 -7.287 -0.662 0.913 0.00 0.00 +0.417 C ATOM 27 F LIG 1 -8.472 -1.223 0.538 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.308 0.607 0.420 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -7.343 -0.546 2.268 0.00 0.00 -0.166 F ENDBRANCH 20 26 ENDBRANCH 3 16 BRANCH 1 30 ATOM 30 C LIG 1 -0.121 1.704 1.004 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -0.161 2.989 0.204 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -1.261 3.326 -0.598 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -1.287 4.530 -1.306 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.222 5.422 -1.208 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.866 5.115 -0.394 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.892 3.912 0.314 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9