REMARK Name = BDB027251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.514 0.658 0.416 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.460 0.264 -0.540 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.561 1.103 -0.798 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.697 2.317 -0.125 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.786 2.712 0.795 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.741 1.886 1.042 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.828 3.243 -0.348 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.484 3.340 -1.587 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -5.547 4.223 -1.763 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -6.150 4.293 -2.958 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.991 5.034 -0.728 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.356 4.965 0.507 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.286 4.081 0.690 0.00 0.00 +0.010 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 3.079 -0.514 0.416 0.00 0.00 +0.041 C ATOM 15 C LIG 1 1.808 0.273 -0.046 0.00 0.00 +0.127 C ATOM 16 N LIG 1 0.595 -0.155 0.690 0.00 0.00 -0.327 N ATOM 17 C LIG 1 0.795 -0.514 2.109 0.00 0.00 +0.105 C ATOM 18 C LIG 1 2.042 0.139 2.693 0.00 0.00 +0.021 C ATOM 19 C LIG 1 3.319 -0.204 1.917 0.00 0.00 +0.025 C BRANCH 14 20 ATOM 20 N LIG 1 2.852 -1.972 0.258 0.00 0.00 -0.323 NA ATOM 21 H LIG 1 3.709 -2.460 0.547 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 2.718 -2.206 -0.723 0.00 0.00 +0.119 HD ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 4.275 -0.045 -0.452 0.00 0.00 +0.119 C BRANCH 23 26 ATOM 24 C LIG 1 6.723 1.009 -1.633 0.00 0.00 +0.131 C ATOM 25 N LIG 1 6.731 -0.193 -0.812 0.00 0.00 -0.308 N ATOM 26 C LIG 1 5.618 -0.701 -0.146 0.00 0.00 +0.217 C ATOM 27 O LIG 1 5.700 -1.655 0.628 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 8.044 -0.706 -0.452 0.00 0.00 +0.131 C ENDBRANCH 23 26 ENDBRANCH 14 23 ENDBRANCH 1 16 BRANCH 2 29 ATOM 29 C LIG 1 -1.361 -1.060 -1.257 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -2.048 -2.111 -0.535 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -3.367 -2.450 -0.662 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -3.539 -3.525 0.196 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -4.830 -4.072 0.269 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -5.803 -3.540 -0.506 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -5.490 -2.489 -1.295 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -2.348 -3.863 0.808 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -4.298 -1.876 -1.444 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -1.474 -2.993 0.343 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -5.154 -5.152 1.081 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -5.970 -5.648 0.749 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -4.345 -5.698 1.358 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8