REMARK Name = BDB045254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.596 -0.181 0.732 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.109 -1.158 1.615 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.025 0.837 0.427 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.170 0.238 -0.306 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.260 -0.630 -1.409 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.119 -1.335 -1.805 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.923 -1.194 -1.093 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.876 -0.371 0.038 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.989 0.369 0.423 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.482 -0.696 -2.026 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 5.596 -1.546 -3.161 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.267 0.952 0.111 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.332 2.202 -0.587 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.756 2.737 -0.510 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.742 1.826 -1.242 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 9.824 2.318 -0.197 0.00 0.00 +0.193 C ATOM 17 O LIG 1 9.021 2.454 -1.365 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.948 -2.128 2.369 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.730 -3.131 1.525 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.849 -1.432 3.391 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.241 -0.917 2.161 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -2.405 -1.635 1.451 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -2.602 -1.226 -0.022 0.00 0.00 +0.098 C ATOM 24 C LIG 1 -2.792 -2.560 -0.763 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -1.978 -3.514 0.011 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -0.994 -3.298 -0.152 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.295 -3.162 1.403 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -3.650 -0.225 -0.255 0.00 0.00 -0.266 N ATOM 29 C LIG 1 -4.969 -0.489 0.084 0.00 0.00 +0.403 C ATOM 30 O LIG 1 -5.366 -1.563 0.522 0.00 0.00 -0.226 OA ATOM 31 C LIG 1 -3.200 1.121 -0.586 0.00 0.00 +0.136 C BRANCH 29 32 ATOM 32 O LIG 1 -5.786 0.579 -0.113 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.154 0.331 0.214 0.00 0.00 +0.269 C BRANCH 33 34 ATOM 34 C LIG 1 -7.949 1.560 -0.149 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -8.107 2.606 0.772 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -8.830 3.748 0.428 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.394 3.862 -0.842 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.230 2.835 -1.771 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.508 1.691 -1.428 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14