REMARK Name = BDB022712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.669 -1.516 0.873 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.255 -1.986 0.068 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.956 -1.066 0.671 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -2.638 -1.530 -0.465 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.922 -1.143 -0.728 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -4.273 -1.782 -1.900 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.106 -2.514 -2.255 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.556 -0.292 0.119 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -3.869 0.110 1.148 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -2.099 -2.357 -1.388 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.577 -0.242 1.466 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.586 -1.712 -2.619 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.430 -1.144 -4.031 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.277 -3.077 -2.663 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -4.367 0.969 2.071 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.724 1.432 1.907 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -6.191 1.974 3.254 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -7.623 2.508 3.170 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -7.980 3.022 1.838 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -9.099 3.956 1.920 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -6.829 3.611 1.156 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -5.793 2.530 0.836 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.257 -0.839 1.748 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.879 -2.025 1.461 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.722 -1.252 1.332 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.506 -1.674 1.898 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.461 -2.890 2.593 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.609 -3.667 2.725 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.811 -3.235 2.163 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.452 -0.532 0.193 0.00 0.00 +0.222 C ATOM 31 N LIG 1 5.135 -1.665 0.927 0.00 0.00 -0.285 N ATOM 32 H LIG 1 5.884 -2.324 1.097 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.676 0.355 -0.142 0.00 0.00 -0.275 OA BRANCH 30 37 ATOM 34 C LIG 1 9.054 1.170 -2.814 0.00 0.00 +0.239 C ATOM 35 N LIG 1 8.600 0.738 -1.576 0.00 0.00 -0.297 N ATOM 36 C LIG 1 7.189 0.662 -1.171 0.00 0.00 +0.120 C ATOM 37 C LIG 1 6.930 -0.486 -0.189 0.00 0.00 +0.093 C ATOM 38 C LIG 1 7.822 -0.382 1.059 0.00 0.00 +0.016 C ATOM 39 C LIG 1 9.112 0.400 0.816 0.00 0.00 +0.020 C ATOM 40 C LIG 1 9.597 0.258 -0.621 0.00 0.00 +0.108 C ATOM 41 O LIG 1 10.222 1.039 -3.176 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 8.292 1.931 -5.020 0.00 0.00 +0.013 C ATOM 43 C LIG 1 8.060 1.829 -3.705 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9