REMARK Name = BDB006233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.724 0.299 -0.788 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.804 -0.488 -0.065 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.365 0.245 -0.094 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.784 0.251 0.354 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.288 1.533 -0.242 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.261 2.229 -0.943 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.321 3.334 -1.461 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.104 1.370 -0.858 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.134 1.418 -1.323 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.267 2.269 0.491 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.615 1.863 0.553 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.180 0.730 -0.257 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.508 2.572 1.378 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.091 3.692 2.096 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.773 4.117 1.993 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -3.253 5.501 2.872 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.867 3.418 1.198 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.412 -1.013 -0.213 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.900 -2.037 0.638 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.845 -1.923 2.139 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.463 -3.198 0.076 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.545 -3.353 -1.305 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.238 -4.783 -1.965 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.073 -2.360 -2.152 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.513 -1.201 -1.611 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.756 0.286 -2.148 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.128 0.168 -0.903 0.00 0.00 +0.107 A ATOM 28 C LIG 1 3.902 0.008 0.253 0.00 0.00 +0.036 A ATOM 29 C LIG 1 5.302 -0.079 0.175 0.00 0.00 -0.032 A ATOM 30 C LIG 1 5.913 -0.009 -1.085 0.00 0.00 +0.008 A ATOM 31 C LIG 1 5.146 0.171 -2.238 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 3.151 1.661 -3.894 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.023 0.366 -3.303 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.131 -0.271 1.420 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 N LIG 1 5.830 0.735 2.432 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 6.484 0.635 3.206 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 5.999 1.659 2.034 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 1.007 -1.882 0.480 0.00 0.00 +0.032 C ATOM 39 C LIG 1 1.401 -1.900 1.954 0.00 0.00 +0.014 C ATOM 40 C LIG 1 1.901 -2.783 -0.368 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7