REMARK Name = BDB022612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.324 -1.357 -1.029 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.092 -2.306 -0.732 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.435 -0.835 -0.399 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.939 -1.527 0.709 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.038 -1.079 1.378 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.269 -2.003 2.379 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.241 -2.970 2.197 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.645 0.067 0.982 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.143 0.688 -0.054 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.429 -2.692 1.171 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.046 0.252 -0.772 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.359 -1.981 3.406 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.314 -3.164 3.237 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.798 -1.944 4.829 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.689 1.848 -0.519 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.335 2.101 -1.432 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.036 2.283 -0.200 0.00 0.00 +0.073 C ATOM 18 C LIG 1 -7.051 1.524 -1.064 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -8.470 2.039 -0.843 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -8.568 3.546 -1.071 0.00 0.00 +0.115 C ATOM 21 C LIG 1 -7.556 4.306 -0.216 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -6.136 3.796 -0.440 0.00 0.00 +0.025 C BRANCH 20 23 ATOM 23 O LIG 1 -9.884 3.969 -0.742 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -9.938 4.926 -0.904 0.00 0.00 +0.210 HD ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -1.009 -1.043 -2.401 0.00 0.00 +0.139 C BRANCH 25 28 ATOM 26 C LIG 1 2.768 -1.629 -2.496 0.00 0.00 +0.034 A ATOM 27 C LIG 1 1.507 -1.103 -2.185 0.00 0.00 +0.028 A ATOM 28 C LIG 1 0.334 -1.629 -2.756 0.00 0.00 -0.029 A ATOM 29 C LIG 1 0.438 -2.707 -3.641 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.689 -3.236 -3.954 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.848 -2.699 -3.386 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 5.222 -1.345 -2.048 0.00 0.00 +0.220 C ATOM 33 N LIG 1 3.883 -1.033 -1.872 0.00 0.00 -0.285 N ATOM 34 H LIG 1 3.673 -0.269 -1.242 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 5.670 -2.201 -2.803 0.00 0.00 -0.275 OA BRANCH 32 39 ATOM 36 C LIG 1 7.980 0.710 0.573 0.00 0.00 +0.073 C ATOM 37 C LIG 1 6.768 0.047 1.244 0.00 0.00 +0.023 C ATOM 38 C LIG 1 5.979 -0.877 0.313 0.00 0.00 +0.014 C ATOM 39 C LIG 1 6.134 -0.487 -1.161 0.00 0.00 +0.075 C ATOM 40 C LIG 1 7.611 -0.574 -1.588 0.00 0.00 +0.014 C ATOM 41 C LIG 1 8.600 -0.219 -0.472 0.00 0.00 +0.023 C BRANCH 36 43 ATOM 42 C LIG 1 9.818 2.155 1.351 0.00 0.00 +0.237 C ATOM 43 N LIG 1 8.959 1.108 1.572 0.00 0.00 -0.309 N ATOM 44 H LIG 1 9.208 0.435 2.284 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 9.787 2.885 0.368 0.00 0.00 -0.271 OA BRANCH 42 47 ATOM 46 C LIG 1 10.787 1.977 3.661 0.00 0.00 +0.013 C ATOM 47 C LIG 1 10.880 2.336 2.374 0.00 0.00 +0.059 C ENDBRANCH 42 47 ENDBRANCH 36 43 ENDBRANCH 32 39 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11