REMARK Name = BDB012051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.333 -1.678 -1.959 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.386 -1.647 -0.997 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.086 -0.442 -0.459 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.729 0.751 -0.798 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.725 0.682 -1.772 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.018 -0.542 -2.372 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.400 2.032 -0.174 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -2.071 2.524 0.938 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -1.425 3.695 1.320 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -1.929 4.385 2.460 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -2.999 3.902 3.130 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -3.651 2.667 2.696 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -3.567 4.579 4.342 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.407 3.963 0.534 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 -3.177 2.012 1.622 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -0.378 2.950 -0.401 0.00 0.00 +0.099 A BRANCH 16 17 ATOM 17 C LIG 1 0.661 2.896 -1.415 0.00 0.00 +0.021 A ATOM 18 C LIG 1 1.919 3.429 -1.143 0.00 0.00 +0.121 A ATOM 19 N LIG 1 2.971 3.416 -2.003 0.00 0.00 -0.260 NA ATOM 20 C LIG 1 2.763 2.864 -3.219 0.00 0.00 +0.038 A ATOM 21 C LIG 1 3.921 2.833 -4.171 0.00 0.00 +0.065 C ATOM 22 C LIG 1 1.534 2.329 -3.595 0.00 0.00 +0.024 A ATOM 23 C LIG 1 0.475 2.352 -2.685 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 -3.299 -3.306 -3.581 0.00 0.00 +0.235 C ATOM 25 N LIG 1 -2.558 -2.949 -2.478 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -2.091 -3.687 -1.963 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 -3.872 -2.529 -4.333 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.308 -4.843 -3.800 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -3.973 -5.182 -5.134 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -3.763 -6.889 -2.534 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -4.002 -5.457 -2.646 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -5.010 -5.279 -2.737 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 3 33 ATOM 33 C LIG 1 0.003 -0.482 0.470 0.00 0.00 -0.040 C ATOM 34 C LIG 1 0.961 -0.440 1.193 0.00 0.00 -0.059 C BRANCH 34 35 ATOM 35 C LIG 1 2.145 -0.316 1.986 0.00 0.00 +0.026 A ATOM 36 C LIG 1 2.642 -1.409 2.701 0.00 0.00 +0.025 A ATOM 37 C LIG 1 3.835 -1.302 3.442 0.00 0.00 -0.014 A ATOM 38 C LIG 1 4.542 -0.075 3.464 0.00 0.00 +0.003 A ATOM 39 C LIG 1 5.746 -0.036 4.206 0.00 0.00 +0.046 A ATOM 40 N LIG 1 6.239 -1.108 4.884 0.00 0.00 -0.260 NA ATOM 41 C LIG 1 5.536 -2.254 4.830 0.00 0.00 +0.111 A ATOM 42 C LIG 1 6.592 1.204 4.268 0.00 0.00 +0.066 C ATOM 43 C LIG 1 4.011 1.019 2.741 0.00 0.00 +0.011 A ATOM 44 C LIG 1 4.347 -2.397 4.138 0.00 0.00 +0.028 A ATOM 45 C LIG 1 2.824 0.900 2.014 0.00 0.00 +0.017 A ENDBRANCH 34 35 ENDBRANCH 3 33 TORSDOF 7