REMARK Name = BDB004163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.466 0.787 -3.564 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.292 -0.349 -4.168 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -5.031 -0.959 -2.516 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.842 -1.233 -3.164 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.295 -2.034 -2.868 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -5.716 0.028 -2.765 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.408 -2.031 -1.514 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -12.389 0.621 0.725 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -11.030 -0.004 0.756 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -9.790 0.619 0.692 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -9.614 2.102 0.547 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.702 -0.346 0.780 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -7.267 -0.035 0.907 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -6.340 -0.646 0.251 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.680 -1.670 -0.741 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -7.247 -2.868 -0.044 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -8.466 -2.812 0.611 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -8.710 -4.131 0.975 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -9.866 -4.629 1.755 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -7.697 -4.887 0.594 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -6.781 -4.099 -0.038 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -9.210 -1.635 0.760 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -10.892 -1.701 0.853 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -6.852 1.010 1.889 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.761 1.835 1.578 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -5.344 2.814 2.482 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.008 2.962 3.700 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -5.494 4.169 4.812 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -7.082 2.134 4.025 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -7.504 1.153 3.122 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.238 0.339 -2.762 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -0.202 -0.410 -3.604 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 1.050 -0.805 -2.814 0.00 0.00 +0.022 C BRANCH 33 34 ATOM 34 C LIG 1 1.897 0.393 -2.384 0.00 0.00 +0.122 C BRANCH 34 35 ATOM 35 N LIG 1 3.135 -0.022 -1.738 0.00 0.00 -0.347 N ATOM 36 C LIG 1 3.284 -0.308 -0.396 0.00 0.00 +0.050 A ATOM 37 C LIG 1 4.627 -0.656 -0.199 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.047 -0.992 1.109 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.120 -1.017 2.161 0.00 0.00 +0.014 A ATOM 40 C LIG 1 2.793 -0.669 1.936 0.00 0.00 +0.003 A ATOM 41 C LIG 1 5.265 -0.584 -1.472 0.00 0.00 +0.028 A ATOM 42 C LIG 1 2.354 -0.303 0.660 0.00 0.00 +0.026 A ATOM 43 C LIG 1 4.327 -0.183 -2.394 0.00 0.00 +0.087 A BRANCH 38 44 ATOM 44 C LIG 1 6.443 -1.385 1.388 0.00 0.00 +0.247 C ATOM 45 N LIG 1 7.483 -0.511 1.033 0.00 0.00 -0.297 N ATOM 46 C LIG 1 8.834 -0.980 1.306 0.00 0.00 +0.109 C ATOM 47 C LIG 1 9.859 -0.298 0.406 0.00 0.00 +0.035 C ATOM 48 C LIG 1 9.807 1.240 0.499 0.00 0.00 +0.050 C ATOM 49 C LIG 1 10.689 1.860 -0.601 0.00 0.00 +0.225 C ATOM 50 O LIG 1 10.240 2.600 -1.476 0.00 0.00 -0.275 OA ATOM 51 N LIG 1 12.036 1.614 -0.609 0.00 0.00 -0.256 N ATOM 52 H LIG 1 12.381 2.166 -1.389 0.00 0.00 +0.157 HD ATOM 53 C LIG 1 12.810 1.946 0.471 0.00 0.00 +0.219 C ATOM 54 O LIG 1 13.582 2.900 0.433 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 12.705 1.035 1.663 0.00 0.00 +0.096 C ATOM 56 C LIG 1 11.480 1.252 2.533 0.00 0.00 +0.010 C ATOM 57 C LIG 1 10.232 1.828 1.866 0.00 0.00 +0.017 C ATOM 58 C LIG 1 8.335 1.663 0.201 0.00 0.00 +0.035 C ATOM 59 C LIG 1 7.296 0.939 1.054 0.00 0.00 +0.109 C ATOM 60 O LIG 1 6.633 -2.470 1.933 0.00 0.00 -0.270 OA ENDBRANCH 38 44 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 11