REMARK Name = BDB027336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.126 0.028 -1.493 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.065 -0.658 -1.211 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.021 -2.052 -1.147 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -1.149 -2.782 -1.323 0.00 0.00 -0.252 NA ATOM 5 C LIG 1 -2.299 -2.107 -1.579 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -2.309 -0.714 -1.671 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.525 -2.922 -1.762 0.00 0.00 +0.089 A ATOM 8 N LIG 1 -4.662 -2.253 -2.116 0.00 0.00 -0.251 NA ATOM 9 C LIG 1 -5.794 -2.979 -2.288 0.00 0.00 +0.149 A ATOM 10 C LIG 1 -5.857 -4.350 -2.127 0.00 0.00 +0.141 A ATOM 11 F LIG 1 -7.007 -5.009 -2.312 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -4.708 -5.032 -1.770 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -3.528 -4.311 -1.586 0.00 0.00 +0.033 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.263 0.045 -1.007 0.00 0.00 -0.327 N ATOM 15 C LIG 1 1.786 -0.080 0.379 0.00 0.00 +0.129 C ATOM 16 C LIG 1 3.243 0.464 0.513 0.00 0.00 +0.064 C ATOM 17 C LIG 1 4.156 -0.376 -0.427 0.00 0.00 +0.028 C ATOM 18 C LIG 1 3.452 -0.908 -1.681 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.244 -0.081 -2.098 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 3.357 1.873 0.040 0.00 0.00 -0.321 NA ATOM 21 H LIG 1 2.616 2.439 0.460 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 4.232 2.263 0.405 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 3.791 0.367 1.979 0.00 0.00 +0.202 C BRANCH 23 24 ATOM 24 C LIG 1 2.870 0.961 3.054 0.00 0.00 +0.371 C ATOM 25 F LIG 1 3.459 0.824 4.274 0.00 0.00 -0.206 F ATOM 26 F LIG 1 1.720 0.245 3.131 0.00 0.00 -0.206 F ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 O LIG 1 5.078 1.031 2.029 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 5.725 0.452 1.589 0.00 0.00 +0.210 HD ENDBRANCH 23 27 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.183 1.530 -1.636 0.00 0.00 +0.161 C BRANCH 29 34 ATOM 30 C LIG 1 -1.399 3.168 2.921 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -0.875 3.023 1.626 0.00 0.00 +0.147 A ATOM 32 N LIG 1 0.265 3.519 1.018 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 0.198 3.069 -0.219 0.00 0.00 +0.202 A ATOM 34 N LIG 1 -0.873 2.236 -0.407 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.600 2.229 0.750 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -2.753 1.588 0.998 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -3.148 1.788 2.270 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.546 2.522 3.232 0.00 0.00 -0.219 NA BRANCH 30 39 ATOM 39 N LIG 1 -0.791 3.932 3.909 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.074 3.648 4.838 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 0.190 4.115 3.744 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9