REMARK Name = BDB031985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.912 1.565 -0.864 0.00 0.00 +0.152 A ATOM 2 C LIG 1 1.389 2.681 -1.437 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.174 4.073 -0.928 0.00 0.00 +0.053 C ATOM 4 C LIG 1 2.212 2.548 -2.673 0.00 0.00 +0.259 A ATOM 5 O LIG 1 2.609 3.567 -3.237 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 2.500 1.255 -3.110 0.00 0.00 -0.299 N ATOM 7 C LIG 1 3.350 1.127 -4.290 0.00 0.00 +0.154 C ATOM 8 C LIG 1 2.024 0.098 -2.475 0.00 0.00 +0.122 A ATOM 9 C LIG 1 1.226 0.249 -1.388 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 0.608 -0.972 -0.785 0.00 0.00 +0.251 C ATOM 11 N LIG 1 0.976 -1.190 0.528 0.00 0.00 -0.308 N ATOM 12 H LIG 1 1.571 -0.512 0.988 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.178 -1.673 -1.415 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 0.449 -2.264 1.305 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.067 -2.006 2.695 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.022 -2.371 1.597 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 2.337 -1.162 -2.974 0.00 0.00 -0.298 N ATOM 18 H LIG 1 2.216 -1.231 -3.983 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 3.455 -1.937 -2.568 0.00 0.00 +0.068 A ATOM 20 C LIG 1 3.833 -3.041 -3.353 0.00 0.00 +0.145 A ATOM 21 F LIG 1 3.189 -3.273 -4.508 0.00 0.00 -0.204 F ATOM 22 C LIG 1 4.873 -3.890 -2.986 0.00 0.00 +0.054 A ATOM 23 C LIG 1 5.552 -3.649 -1.797 0.00 0.00 +0.016 A ATOM 24 I LIG 1 7.108 -4.900 -1.223 0.00 0.00 -0.044 I ATOM 25 C LIG 1 5.191 -2.573 -0.985 0.00 0.00 +0.016 A ATOM 26 C LIG 1 4.141 -1.727 -1.367 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.211 1.610 0.331 0.00 0.00 -0.455 OA BRANCH 27 33 ATOM 28 C LIG 1 -3.155 1.637 1.722 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -3.961 1.669 0.569 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -5.461 1.752 0.659 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -3.354 1.617 -0.696 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -1.964 1.581 -0.823 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -1.168 1.616 0.318 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -1.765 1.665 1.582 0.00 0.00 +0.071 A BRANCH 28 35 ATOM 35 N LIG 1 -3.803 1.780 2.993 0.00 0.00 -0.206 N ATOM 36 H LIG 1 -3.933 2.759 3.252 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 -3.303 0.933 4.350 0.00 0.00 +0.109 S ATOM 38 O LIG 1 -4.277 1.194 5.381 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 -1.899 1.180 4.571 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 -4.786 -1.161 3.553 0.00 0.00 +0.129 C ATOM 41 N LIG 1 -3.455 -0.642 3.841 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 -2.721 -0.910 3.189 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 9