REMARK Name = BDB038596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.945 -0.112 1.308 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.611 0.290 1.171 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.597 -0.657 1.119 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.877 -1.967 1.254 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.148 -2.397 1.433 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.197 -1.480 1.453 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.262 -0.263 0.894 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.827 -1.133 0.843 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.916 -2.336 1.000 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.005 -0.308 0.538 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.596 1.013 0.400 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.513 2.002 0.097 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.854 1.631 -0.059 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.272 0.287 0.092 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.323 -0.702 0.389 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.124 1.111 0.617 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.727 -0.079 -0.099 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.074 -0.055 -1.522 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.390 -0.626 -2.020 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.417 -0.600 -1.780 0.00 0.00 +0.121 C BRANCH 20 21 ATOM 21 C LIG 1 8.618 0.167 -1.172 0.00 0.00 +0.118 C ATOM 22 F LIG 1 8.579 0.036 0.189 0.00 0.00 -0.241 F ATOM 23 C LIG 1 8.599 1.656 -1.504 0.00 0.00 +0.048 C ATOM 24 C LIG 1 9.930 -0.464 -1.635 0.00 0.00 +0.048 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 26 ATOM 25 C LIG 1 -5.210 1.816 0.232 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -5.051 0.870 1.277 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.983 0.890 2.333 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -7.031 1.815 2.365 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -7.168 2.752 1.341 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.257 2.754 0.282 0.00 0.00 +0.031 A BRANCH 25 33 ATOM 31 C LIG 1 -4.917 -0.236 -2.126 0.00 0.00 +0.152 C ATOM 32 N LIG 1 -4.159 0.967 -1.911 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -4.293 1.890 -0.904 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -3.417 2.857 -1.114 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 -2.687 2.546 -2.236 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -3.145 1.411 -2.704 0.00 0.00 +0.225 A ENDBRANCH 25 33 BRANCH 29 37 ATOM 37 C LIG 1 -8.237 3.707 1.375 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -9.110 4.471 1.402 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 1 26 BRANCH 5 39 ATOM 39 C LIG 1 -3.339 -3.893 1.584 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -4.527 -4.611 0.990 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.403 -4.479 2.481 0.00 0.00 +0.010 C ENDBRANCH 5 39 TORSDOF 9