REMARK Name = BDB036758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.273 -0.997 0.974 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.051 -1.800 0.961 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.227 -2.637 -0.184 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.149 -3.552 -0.410 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.173 -2.784 -0.600 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.436 -1.960 0.665 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.735 -1.305 0.589 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.806 -1.899 1.149 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.859 -1.128 0.915 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.449 -0.049 0.176 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.095 -0.153 -0.052 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.345 1.000 -0.277 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -6.700 0.958 0.090 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -7.577 1.954 -0.335 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -8.865 1.891 0.029 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -7.128 3.002 -1.124 0.00 0.00 +0.193 A ATOM 17 F LIG 1 -7.977 3.957 -1.529 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -5.792 3.051 -1.491 0.00 0.00 +0.162 A ATOM 19 F LIG 1 -5.341 4.056 -2.255 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -4.899 2.063 -1.077 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.288 -0.889 1.153 0.00 0.00 +0.251 C ATOM 22 N LIG 1 2.725 -0.058 0.102 0.00 0.00 -0.272 N ATOM 23 C LIG 1 1.992 0.090 -1.160 0.00 0.00 +0.138 C ATOM 24 O LIG 1 2.813 -0.901 2.274 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 3.913 0.766 0.241 0.00 0.00 +0.037 A ATOM 26 C LIG 1 4.069 1.934 -0.531 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.230 2.729 -0.402 0.00 0.00 +0.021 A ATOM 28 C LIG 1 6.258 2.388 0.474 0.00 0.00 -0.011 A ATOM 29 C LIG 1 7.325 3.345 0.427 0.00 0.00 +0.016 A ATOM 30 C LIG 1 7.087 4.368 -0.460 0.00 0.00 +0.046 A ATOM 31 C LIG 1 6.109 1.211 1.235 0.00 0.00 +0.011 A ATOM 32 S LIG 1 5.584 4.191 -1.247 0.00 0.00 -0.097 S ATOM 33 C LIG 1 4.954 0.423 1.107 0.00 0.00 +0.024 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -0.234 0.927 2.405 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -0.504 -0.465 2.291 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -1.075 -1.910 -1.738 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -1.208 -2.470 -2.528 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 0.514 -4.398 -1.635 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 -0.538 -5.288 -1.979 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -0.373 -6.131 -1.520 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8