REMARK Name = BDB012050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.029 -1.501 -1.028 0.00 0.00 +0.126 A ATOM 2 N LIG 1 1.792 -1.603 -0.499 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 1.085 -0.460 -0.343 0.00 0.00 +0.125 A ATOM 4 C LIG 1 1.554 0.812 -0.681 0.00 0.00 +0.035 A ATOM 5 C LIG 1 2.831 0.883 -1.234 0.00 0.00 +0.016 A ATOM 6 C LIG 1 3.578 -0.284 -1.410 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.762 2.030 -0.505 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.448 2.591 0.724 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -0.322 3.722 0.468 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -0.792 4.467 1.586 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -0.483 4.079 2.842 0.00 0.00 -0.046 A ATOM 12 C LIG 1 0.344 2.895 3.071 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -0.952 4.822 4.057 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.484 3.917 -0.821 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.787 2.188 2.018 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.173 2.879 -1.433 0.00 0.00 +0.099 A BRANCH 16 17 ATOM 17 C LIG 1 0.215 2.729 -2.876 0.00 0.00 +0.023 A ATOM 18 C LIG 1 0.670 3.752 -3.719 0.00 0.00 +0.047 A ATOM 19 C LIG 1 1.135 5.077 -3.186 0.00 0.00 +0.066 C ATOM 20 N LIG 1 0.725 3.615 -5.074 0.00 0.00 -0.260 NA ATOM 21 C LIG 1 0.308 2.446 -5.605 0.00 0.00 +0.111 A ATOM 22 C LIG 1 -0.168 1.390 -4.853 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.217 1.537 -3.471 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 4.971 -2.978 -1.571 0.00 0.00 +0.235 C ATOM 25 N LIG 1 3.684 -2.720 -1.158 0.00 0.00 -0.269 N ATOM 26 H LIG 1 3.166 -3.520 -0.806 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 5.801 -2.147 -1.926 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 5.282 -4.490 -1.616 0.00 0.00 +0.137 C ATOM 29 C LIG 1 4.820 -5.042 -2.964 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 5.210 -4.983 0.765 0.00 0.00 +0.101 C ATOM 31 N LIG 1 4.569 -5.213 -0.529 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 4.610 -6.215 -0.726 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 3 33 ATOM 33 C LIG 1 -0.223 -0.667 0.199 0.00 0.00 -0.040 C ATOM 34 C LIG 1 -1.328 -0.777 0.658 0.00 0.00 -0.059 C BRANCH 34 35 ATOM 35 C LIG 1 -2.645 -0.849 1.208 0.00 0.00 +0.026 A ATOM 36 C LIG 1 -3.260 -2.087 1.401 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -4.556 -2.169 1.941 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -5.249 -0.989 2.294 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -6.548 -1.140 2.831 0.00 0.00 +0.046 A ATOM 40 N LIG 1 -7.144 -2.348 3.013 0.00 0.00 -0.260 NA ATOM 41 C LIG 1 -6.447 -3.445 2.663 0.00 0.00 +0.111 A ATOM 42 C LIG 1 -7.374 0.047 3.243 0.00 0.00 +0.066 C ATOM 43 C LIG 1 -4.604 0.253 2.089 0.00 0.00 +0.011 A ATOM 44 C LIG 1 -5.171 -3.409 2.133 0.00 0.00 +0.028 A ATOM 45 C LIG 1 -3.316 0.321 1.551 0.00 0.00 +0.017 A ENDBRANCH 34 35 ENDBRANCH 3 33 TORSDOF 7