REMARK Name = BDB007005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.045 -2.268 -1.072 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.238 -2.732 -0.810 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.316 -2.192 -0.084 0.00 0.00 +0.062 A ATOM 4 C LIG 1 3.403 -3.048 -0.135 0.00 0.00 +0.092 A ATOM 5 N LIG 1 4.583 -2.799 0.459 0.00 0.00 -0.152 NA ATOM 6 N LIG 1 4.726 -1.625 1.131 0.00 0.00 -0.154 NA ATOM 7 C LIG 1 3.695 -0.744 1.197 0.00 0.00 +0.070 A ATOM 8 C LIG 1 3.104 -4.308 -0.910 0.00 0.00 +0.027 C ATOM 9 C LIG 1 4.100 -4.516 -2.052 0.00 0.00 +0.019 C ATOM 10 C LIG 1 3.087 -5.521 0.024 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.458 -1.012 0.612 0.00 0.00 +0.050 A ATOM 12 C LIG 1 1.689 -3.986 -1.442 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.786 -2.906 -1.828 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.496 -0.974 -0.380 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -4.227 -2.271 1.849 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -3.678 -1.060 1.095 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -2.842 -0.260 1.999 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -2.015 -0.808 2.232 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -2.408 0.968 1.303 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.120 0.840 -0.228 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -1.885 -0.559 -0.696 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.896 -1.507 -0.172 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -3.225 1.501 -1.098 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 N LIG 1 -3.511 2.913 -0.845 0.00 0.00 -0.300 N ATOM 25 C LIG 1 -2.611 3.887 -0.432 0.00 0.00 +0.216 C ATOM 26 O LIG 1 -1.453 3.727 -0.083 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -3.339 5.208 -0.418 0.00 0.00 +0.097 C ATOM 28 C LIG 1 -4.502 4.960 -1.367 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.786 3.480 -1.215 0.00 0.00 +0.108 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 3.935 0.541 1.959 0.00 0.00 +0.095 C BRANCH 30 31 ATOM 31 C LIG 1 3.656 1.793 1.159 0.00 0.00 -0.006 A ATOM 32 C LIG 1 4.594 2.259 0.229 0.00 0.00 +0.130 A ATOM 33 F LIG 1 5.758 1.613 0.078 0.00 0.00 -0.205 F ATOM 34 C LIG 1 4.349 3.383 -0.549 0.00 0.00 +0.077 A ATOM 35 C LIG 1 3.142 4.051 -0.402 0.00 0.00 +0.126 A ATOM 36 F LIG 1 2.892 5.133 -1.151 0.00 0.00 -0.205 F ATOM 37 C LIG 1 2.186 3.614 0.511 0.00 0.00 +0.039 A ATOM 38 C LIG 1 2.443 2.489 1.297 0.00 0.00 +0.009 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6