REMARK Name = BDB027375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.139 -0.965 0.772 0.00 0.00 +0.090 A ATOM 2 N LIG 1 2.376 -1.956 1.293 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 1.085 -1.663 1.587 0.00 0.00 +0.135 A ATOM 4 C LIG 1 0.465 -0.424 1.394 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.258 0.586 0.828 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.606 0.303 0.533 0.00 0.00 +0.037 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.242 -1.774 -0.056 0.00 0.00 +0.157 A ATOM 8 C LIG 1 6.585 -0.594 -0.397 0.00 0.00 +0.171 A ATOM 9 CL LIG 1 7.388 0.708 -1.190 0.00 0.00 -0.058 Cl ATOM 10 N LIG 1 5.283 -0.328 -0.138 0.00 0.00 -0.230 NA ATOM 11 C LIG 1 4.556 -1.291 0.483 0.00 0.00 +0.091 A ATOM 12 C LIG 1 5.128 -2.516 0.831 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.478 -2.757 0.558 0.00 0.00 +0.051 A BRANCH 7 15 ATOM 14 C LIG 1 9.324 -2.767 0.465 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.562 -1.910 -0.379 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -0.860 -0.179 1.751 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -1.843 -0.425 0.669 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.298 -0.113 1.156 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -3.657 -1.147 2.249 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -2.433 -1.602 3.066 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.295 -0.578 3.107 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.299 -0.143 -0.011 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -5.174 0.901 -0.082 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -6.018 0.936 -1.133 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -7.055 2.300 -1.160 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -6.072 -0.022 -2.125 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -5.197 -1.097 -2.031 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.303 -1.164 -0.964 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -3.344 1.230 1.821 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -2.770 1.865 1.257 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -4.300 1.576 1.682 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 0.726 1.977 0.543 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 0.191 2.114 -0.804 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.036 2.629 -1.138 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.112 2.500 -2.516 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.307 2.914 -3.127 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.286 3.429 -2.353 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.076 3.497 -1.020 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.055 1.976 -3.028 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -1.984 3.118 -0.321 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.823 1.781 -1.976 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -2.530 2.829 -4.497 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.226 3.497 -4.801 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.669 2.776 -5.032 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8