REMARK Name = BDB005960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.439 0.858 0.978 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.392 0.331 -0.010 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -2.807 0.833 0.178 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.240 1.270 1.433 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.567 1.705 1.611 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -5.467 1.714 0.544 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -5.031 1.250 -0.702 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -2.303 1.221 2.603 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -3.712 0.835 -0.893 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -0.824 1.183 2.272 0.00 0.00 +0.221 C ATOM 11 O LIG 1 -0.013 1.424 3.169 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.324 -1.189 -0.133 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.080 -1.776 -1.387 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.020 -3.166 -1.528 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.208 -3.983 -0.418 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.133 -5.693 -0.592 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.451 -3.422 0.834 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.511 -2.034 0.975 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 3.794 0.741 0.297 0.00 0.00 +0.076 C ATOM 20 C LIG 1 3.252 -0.067 1.486 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.752 -0.341 1.332 0.00 0.00 +0.024 C ATOM 22 C LIG 1 0.994 0.804 0.624 0.00 0.00 +0.077 C ATOM 23 C LIG 1 1.709 2.155 0.791 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.124 2.125 0.195 0.00 0.00 +0.024 C BRANCH 19 25 ATOM 25 N LIG 1 5.267 0.813 0.256 0.00 0.00 -0.299 N ATOM 26 C LIG 1 5.963 1.393 1.315 0.00 0.00 +0.213 C ATOM 27 O LIG 1 5.405 1.921 2.277 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 7.471 1.374 1.253 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 29 C LIG 1 5.927 0.168 -0.887 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 6.027 -1.348 -0.707 0.00 0.00 +0.019 C BRANCH 30 32 ATOM 31 C LIG 1 6.824 -3.509 -1.727 0.00 0.00 +0.004 C ATOM 32 C LIG 1 6.765 -1.999 -1.877 0.00 0.00 -0.002 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 O LIG 1 -6.770 2.122 0.624 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -7.152 2.855 1.779 0.00 0.00 +0.277 C ENDBRANCH 6 33 BRANCH 7 35 ATOM 35 O LIG 1 -5.865 1.246 -1.792 0.00 0.00 -0.486 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.638 0.034 -1.858 0.00 0.00 +0.167 C ATOM 37 C LIG 1 -6.185 -0.742 -3.094 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -8.113 0.410 -1.984 0.00 0.00 +0.051 C ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 9