REMARK Name = BDB030376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.780 1.849 -1.021 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.713 1.135 -1.772 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.517 0.969 -3.089 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.863 0.601 -1.187 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.738 -0.024 -1.992 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -4.134 0.754 0.181 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.187 1.479 0.944 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.038 2.033 0.344 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.412 1.695 2.400 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.540 1.779 2.869 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.307 1.764 3.204 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.490 1.773 4.201 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.408 1.409 2.908 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -5.259 0.177 0.812 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.548 0.679 1.663 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.026 -0.977 0.574 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -7.311 -1.068 1.140 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.758 -0.069 1.918 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.143 -2.164 0.927 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.694 -3.206 0.124 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.913 -4.853 -0.212 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.427 -3.149 -0.454 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.602 -2.039 -0.230 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.555 2.438 -1.679 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.422 0.295 -0.612 0.00 0.00 +0.084 A ATOM 26 C LIG 1 1.227 0.712 -1.208 0.00 0.00 +0.149 A ATOM 27 F LIG 1 0.523 -0.170 -1.936 0.00 0.00 -0.203 F ATOM 28 C LIG 1 0.746 2.015 -1.040 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.497 2.909 -0.264 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.696 2.500 0.328 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.160 1.195 0.152 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 2.909 -1.037 -0.854 0.00 0.00 -0.204 N ATOM 33 H LIG 1 2.137 -1.658 -1.112 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 4.044 -1.176 -2.090 0.00 0.00 +0.109 S ATOM 35 O LIG 1 3.729 -0.260 -3.157 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 4.242 -2.583 -2.336 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 5.428 -0.598 -1.340 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 6.111 -0.386 -2.070 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 5.985 -1.452 -0.267 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 C LIG 1 7.081 -0.692 0.487 0.00 0.00 +0.176 C BRANCH 40 42 ATOM 41 C LIG 1 8.438 -2.458 1.325 0.00 0.00 +0.194 C ATOM 42 O LIG 1 7.540 -1.401 1.638 0.00 0.00 -0.382 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11