REMARK Name = BDB004172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.300 2.313 -0.774 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.812 2.503 -0.935 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -2.664 1.681 0.029 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -4.913 2.094 -0.903 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -4.018 2.193 0.141 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -4.444 2.112 1.064 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.635 1.635 -2.008 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -6.308 2.572 -0.570 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -10.552 -3.962 -0.887 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -9.956 -2.675 -0.412 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -10.221 -1.385 -0.854 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -11.184 -1.072 -1.961 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -9.455 -0.397 -0.107 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -9.601 1.068 -0.188 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -8.602 1.880 -0.255 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -7.222 1.383 -0.271 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -6.905 0.747 1.048 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -7.527 -0.421 1.456 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -6.848 -0.771 2.617 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -7.147 -1.924 3.499 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -5.931 0.140 2.884 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -5.978 1.097 1.914 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -8.563 -1.033 0.742 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -8.765 -2.705 0.809 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -10.976 1.656 -0.130 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -11.222 2.876 -0.778 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -12.488 3.466 -0.713 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -13.505 2.844 0.009 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -15.063 3.570 0.091 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -13.268 1.639 0.670 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -12.002 1.047 0.608 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 0.257 0.970 -1.254 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.126 -0.227 -0.305 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.746 0.009 1.072 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 0.777 -1.244 1.960 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 1.621 -2.397 1.414 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 2.989 -1.987 1.165 0.00 0.00 -0.311 N ATOM 38 H LIG 1 3.509 -1.606 1.943 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.670 -2.385 0.032 0.00 0.00 +0.246 C ATOM 40 O LIG 1 3.188 -3.106 -0.833 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 5.060 -1.895 -0.111 0.00 0.00 +0.055 A ATOM 42 C LIG 1 5.938 -2.591 -0.924 0.00 0.00 +0.126 A ATOM 43 N LIG 1 7.224 -2.217 -1.141 0.00 0.00 -0.239 NA ATOM 44 C LIG 1 7.687 -1.097 -0.547 0.00 0.00 +0.127 A ATOM 45 C LIG 1 6.857 -0.338 0.280 0.00 0.00 +0.045 A ATOM 46 C LIG 1 5.534 -0.736 0.499 0.00 0.00 +0.018 A BRANCH 44 47 ATOM 47 N LIG 1 9.028 -0.694 -0.794 0.00 0.00 -0.256 N ATOM 48 C LIG 1 10.000 -1.627 -1.168 0.00 0.00 +0.222 C ATOM 49 O LIG 1 9.890 -2.848 -1.232 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 11.351 -0.999 -1.469 0.00 0.00 +0.112 C ATOM 51 C LIG 1 11.755 0.002 -0.368 0.00 0.00 +0.057 C ATOM 52 C LIG 1 11.872 -0.786 0.954 0.00 0.00 +0.226 C ATOM 53 O LIG 1 10.943 -0.881 1.753 0.00 0.00 -0.275 OA ATOM 54 N LIG 1 13.015 -1.504 1.154 0.00 0.00 -0.256 N ATOM 55 H LIG 1 12.757 -2.223 1.827 0.00 0.00 +0.157 HD ATOM 56 C LIG 1 14.027 -0.851 1.802 0.00 0.00 +0.219 C ATOM 57 O LIG 1 14.387 -1.230 2.916 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.745 0.269 1.081 0.00 0.00 +0.096 C ATOM 59 C LIG 1 13.853 1.288 0.383 0.00 0.00 +0.010 C ATOM 60 C LIG 1 13.093 0.656 -0.780 0.00 0.00 +0.017 C ATOM 61 C LIG 1 10.655 1.089 -0.209 0.00 0.00 +0.036 C ATOM 62 C LIG 1 9.351 0.719 -0.916 0.00 0.00 +0.116 C ENDBRANCH 44 47 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14