REMARK Name = BDB027334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.786 -0.400 -0.763 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.216 -0.937 0.408 0.00 0.00 +0.053 A ATOM 3 C LIG 1 1.133 -1.395 1.364 0.00 0.00 +0.134 A ATOM 4 N LIG 1 2.485 -1.375 1.249 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 3.013 -0.851 0.122 0.00 0.00 +0.074 A ATOM 6 C LIG 1 2.192 -0.367 -0.895 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.484 -0.856 0.044 0.00 0.00 +0.036 A ATOM 8 C LIG 1 5.215 0.173 -0.571 0.00 0.00 +0.136 A ATOM 9 F LIG 1 4.582 1.231 -1.106 0.00 0.00 -0.205 F ATOM 10 C LIG 1 6.612 0.157 -0.650 0.00 0.00 +0.084 A ATOM 11 C LIG 1 7.324 -0.913 -0.116 0.00 0.00 +0.130 A ATOM 12 C LIG 1 6.624 -1.939 0.523 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.227 -1.911 0.604 0.00 0.00 +0.016 A BRANCH 11 14 ATOM 14 O LIG 1 8.682 -1.068 -0.136 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 9.412 -0.205 -0.991 0.00 0.00 +0.541 C ATOM 16 F LIG 1 10.695 -0.640 -1.003 0.00 0.00 -0.166 F ATOM 17 F LIG 1 9.427 1.042 -0.461 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.173 -1.008 0.588 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -1.698 -0.837 1.964 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.264 -0.799 1.971 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -3.797 -2.132 1.386 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.763 -2.914 0.573 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -1.857 -2.010 -0.254 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -3.751 -0.703 3.374 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -3.654 0.279 3.664 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -3.163 -1.250 4.001 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -3.721 0.487 1.199 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -5.196 0.565 0.782 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -6.038 0.063 1.718 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -5.397 -0.154 -0.351 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -3.346 1.648 1.984 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.161 2.370 1.353 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 -0.037 0.183 -1.890 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -3.587 3.454 -1.635 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.313 2.920 -1.389 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.245 3.372 -0.645 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -0.332 2.430 -0.764 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.774 1.379 -1.522 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -2.040 1.681 -1.944 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -2.861 0.932 -2.698 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -4.058 1.532 -2.848 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -4.465 2.722 -2.355 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -4.006 4.672 -1.141 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -4.998 4.853 -1.176 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -3.425 5.127 -0.447 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 11