REMARK Name = BDB039405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.720 0.268 0.087 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -0.902 1.546 -0.322 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.176 1.978 -0.256 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.288 1.260 0.177 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.414 2.122 0.035 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.969 3.321 -0.483 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -3.084 -0.064 0.615 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -2.608 3.232 -0.609 0.00 0.00 -0.324 N ATOM 9 C LIG 1 -1.758 -0.538 0.561 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.332 -0.098 0.137 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.757 -1.324 -0.146 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.306 -2.391 -0.330 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.304 -1.121 -0.148 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.052 0.199 0.205 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.748 0.663 0.285 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.677 -0.216 0.008 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.980 -1.556 -0.355 0.00 0.00 +0.011 A ATOM 18 C LIG 1 2.298 -2.020 -0.431 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.335 0.912 0.464 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.417 -3.062 0.371 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.628 -2.120 0.333 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.132 -1.583 1.491 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.405 -2.059 2.339 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.207 -0.581 1.640 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.739 -0.319 2.749 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.752 0.141 0.372 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.668 -0.098 -0.826 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.151 -1.529 -0.970 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 8 29 ATOM 29 C LIG 1 -1.750 4.269 -1.200 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -2.078 5.699 -0.758 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -0.682 5.949 -0.445 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 -0.440 4.514 -0.438 0.00 0.00 +0.187 C ENDBRANCH 8 29 BRANCH 7 33 ATOM 33 C LIG 1 -4.186 -0.968 1.124 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -4.324 -2.205 0.335 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.158 -3.201 1.026 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -6.647 -2.869 1.021 0.00 0.00 +0.052 C ATOM 37 C LIG 1 -7.137 -2.636 -0.399 0.00 0.00 +0.168 C ATOM 38 F LIG 1 -8.422 -2.192 -0.352 0.00 0.00 -0.245 F ATOM 39 C LIG 1 -6.287 -1.603 -1.117 0.00 0.00 +0.052 C ATOM 40 C LIG 1 -4.809 -1.974 -1.036 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 5