REMARK Name = BDB039175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.154 -2.987 0.669 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.601 -1.807 0.203 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.152 -1.636 0.129 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.698 -0.232 -0.185 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.618 0.814 -0.430 0.00 0.00 -0.039 A ATOM 6 C LIG 1 4.169 2.113 -0.703 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.806 2.418 -0.767 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.904 1.373 -0.537 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.520 1.301 -0.508 0.00 0.00 -0.319 N ATOM 10 C LIG 1 0.172 -0.018 -0.272 0.00 0.00 +0.142 A ATOM 11 N LIG 1 1.251 -0.752 -0.083 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 6.099 0.538 -0.341 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.325 0.078 -0.257 0.00 0.00 +0.095 A ATOM 14 C LIG 1 6.414 -0.928 -0.621 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.343 -3.270 0.580 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.183 -0.552 -0.191 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -1.926 -0.804 -1.345 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -3.230 -1.305 -1.257 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.819 -1.581 -0.013 0.00 0.00 -0.031 A ATOM 20 C LIG 1 -3.041 -1.360 1.141 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -1.738 -0.861 1.053 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 -5.249 -2.132 0.128 0.00 0.00 +0.087 C ATOM 23 C LIG 1 -5.179 -3.570 0.687 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -6.043 -2.202 -1.195 0.00 0.00 +0.027 C BRANCH 22 25 ATOM 25 C LIG 1 -6.061 -1.260 1.097 0.00 0.00 +0.315 C ATOM 26 O LIG 1 -6.418 -1.557 2.227 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.351 -0.035 0.608 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -6.830 0.409 1.339 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 30 ATOM 29 C LIG 1 5.758 -5.035 1.737 0.00 0.00 +0.282 C ATOM 30 O LIG 1 5.228 -3.807 1.240 0.00 0.00 -0.454 OA ENDBRANCH 1 30 BRANCH 9 31 ATOM 31 C LIG 1 -0.362 2.463 -0.666 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -0.924 2.547 -2.087 0.00 0.00 +0.033 C BRANCH 31 33 ATOM 33 C LIG 1 -1.438 2.559 0.425 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 N LIG 1 -1.852 3.932 0.671 0.00 0.00 -0.268 N ATOM 35 N LIG 1 -2.758 4.514 -0.137 0.00 0.00 -0.178 NA ATOM 36 C LIG 1 -2.898 5.739 0.382 0.00 0.00 +0.154 A ATOM 37 C LIG 1 -2.082 5.935 1.510 0.00 0.00 +0.078 A ATOM 38 CL LIG 1 -1.969 7.339 2.442 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 -1.415 4.747 1.676 0.00 0.00 +0.128 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8