REMARK Name = BDB051064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.148 0.136 -0.683 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -1.234 -0.577 -0.251 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.112 -1.237 0.519 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.192 0.873 -1.670 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.138 -0.131 0.098 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 3.349 0.883 0.406 0.00 0.00 +0.245 C ATOM 7 N LIG 1 2.149 0.840 -0.268 0.00 0.00 -0.303 N ATOM 8 H LIG 1 2.055 1.283 -1.174 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.594 0.167 1.369 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 6.729 2.412 -0.344 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.724 1.548 0.105 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.368 1.836 -0.114 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.004 3.011 -0.781 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.992 3.876 -1.243 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.340 3.574 -1.033 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 8.110 2.155 -0.205 0.00 0.00 -0.327 N ATOM 17 H LIG 1 8.638 3.005 -0.058 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 9.917 0.970 0.682 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 10.245 1.917 0.877 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 8.752 1.008 0.132 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 8.180 -0.166 -0.201 0.00 0.00 -0.370 N ATOM 22 H LIG 1 8.844 -0.926 -0.098 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 7.741 -0.162 -1.112 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -2.627 -0.410 -0.691 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -3.405 -1.633 -0.147 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -4.741 -1.689 -0.458 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -5.199 -0.911 -0.910 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -2.852 -2.457 0.585 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.597 -2.743 0.043 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 C LIG 1 -6.430 -2.240 1.193 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.742 -1.789 0.986 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -8.498 -1.299 2.054 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -7.944 -1.250 3.332 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -8.876 -0.642 4.644 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -6.640 -1.688 3.552 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.885 -2.179 2.485 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 -2.847 -0.159 -2.179 0.00 0.00 +0.152 C BRANCH 37 38 ATOM 38 C LIG 1 -2.242 -1.230 -3.038 0.00 0.00 +0.307 C ATOM 39 O LIG 1 -2.820 -2.269 -3.319 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.002 -0.937 -3.485 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.646 -0.095 -3.112 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 2 24 TORSDOF 13