REMARK Name = BDB005953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.641 -0.928 1.089 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.379 -0.758 -0.278 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.097 -0.440 -0.731 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.052 -0.236 0.181 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.676 0.175 -0.300 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.407 -0.169 0.634 0.00 0.00 -0.287 N ATOM 7 C LIG 1 0.203 -0.276 2.001 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.209 -0.131 2.538 0.00 0.00 +0.131 C ATOM 9 O LIG 1 1.124 -0.458 2.799 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.307 -0.384 1.547 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.599 -0.722 1.996 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.628 1.639 -0.736 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -0.627 1.956 -2.108 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.599 3.287 -2.536 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.572 4.315 -1.596 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.539 5.955 -2.121 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.573 4.024 -0.234 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.604 2.693 0.195 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.768 -0.283 0.068 0.00 0.00 +0.077 C ATOM 20 C LIG 1 2.721 0.822 0.552 0.00 0.00 +0.024 C ATOM 21 C LIG 1 4.102 0.690 -0.090 0.00 0.00 +0.021 C ATOM 22 C LIG 1 4.709 -0.707 0.163 0.00 0.00 +0.057 C ATOM 23 C LIG 1 3.757 -1.802 -0.358 0.00 0.00 +0.021 C ATOM 24 C LIG 1 2.369 -1.682 0.277 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 N LIG 1 6.094 -0.763 -0.359 0.00 0.00 -0.300 NA ATOM 26 C LIG 1 6.177 -0.862 -1.818 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 6.907 -1.839 0.258 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 7.262 -1.540 1.723 0.00 0.00 +0.171 C BRANCH 28 29 ATOM 29 O LIG 1 7.756 -0.206 1.837 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 7.269 0.296 1.150 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 32 ATOM 31 C LIG 1 -6.159 -1.647 2.781 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.922 -1.271 1.431 0.00 0.00 -0.491 OA ENDBRANCH 1 32 BRANCH 2 33 ATOM 33 O LIG 1 -5.343 -0.960 -1.233 0.00 0.00 -0.486 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.257 0.152 -1.308 0.00 0.00 +0.167 C ATOM 35 C LIG 1 -7.674 -0.410 -1.333 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -5.969 0.926 -2.593 0.00 0.00 +0.051 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9