REMARK Name = BDB045359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 0.181 0.048 0.00 0.00 +0.048 A ATOM 2 C LIG 1 -2.034 -1.075 -0.520 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -3.186 -1.862 -0.744 0.00 0.00 +0.143 A ATOM 4 N LIG 1 -2.916 -3.021 -1.342 0.00 0.00 -0.178 NA ATOM 5 N LIG 1 -1.581 -2.981 -1.537 0.00 0.00 -0.261 N ATOM 6 C LIG 1 -0.994 -1.825 -1.069 0.00 0.00 +0.070 A ATOM 7 C LIG 1 0.336 -1.367 -1.078 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.629 -0.101 -0.533 0.00 0.00 -0.014 A ATOM 9 C LIG 1 -0.415 0.656 0.017 0.00 0.00 +0.022 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.006 0.418 -0.545 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.620 0.917 0.599 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.879 1.419 0.652 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 4.616 1.438 -0.477 0.00 0.00 +0.121 A ATOM 14 C LIG 1 4.075 0.969 -1.674 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.775 0.457 -1.708 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 5.913 1.977 -0.465 0.00 0.00 -0.313 N ATOM 17 C LIG 1 6.252 2.727 0.766 0.00 0.00 +0.122 C ATOM 18 C LIG 1 6.763 1.803 1.902 0.00 0.00 +0.103 C ATOM 19 N LIG 1 7.894 0.909 1.520 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 7.437 0.148 0.327 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.971 1.023 -0.864 0.00 0.00 +0.122 C BRANCH 19 22 ATOM 22 C LIG 1 9.172 1.633 1.319 0.00 0.00 +0.051 C ATOM 23 C LIG 1 9.629 2.341 2.606 0.00 0.00 +0.024 C ATOM 24 C LIG 1 10.308 0.689 0.892 0.00 0.00 +0.024 C ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 27 ATOM 25 N LIG 1 -3.779 0.412 1.341 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -3.662 -0.559 1.609 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -2.782 1.048 0.642 0.00 0.00 +0.245 C ATOM 28 O LIG 1 -2.701 2.265 0.523 0.00 0.00 -0.270 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.812 1.142 2.043 0.00 0.00 +0.145 C BRANCH 29 31 ATOM 30 C LIG 1 -7.046 1.080 0.808 0.00 0.00 -0.036 A ATOM 31 C LIG 1 -6.145 0.563 1.675 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -6.485 -0.711 2.390 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -5.689 -1.267 3.142 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -7.726 -1.240 2.151 0.00 0.00 -0.326 N ATOM 35 H LIG 1 -7.935 -2.099 2.645 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -8.648 -0.699 1.292 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -9.957 -1.414 1.156 0.00 0.00 +0.063 C ATOM 38 C LIG 1 -8.338 0.423 0.629 0.00 0.00 +0.025 A BRANCH 30 39 ATOM 39 C LIG 1 -6.849 2.346 -0.006 0.00 0.00 +0.035 C BRANCH 39 41 ATOM 40 C LIG 1 -5.563 1.298 -1.950 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -6.767 2.124 -1.523 0.00 0.00 +0.001 C ENDBRANCH 39 41 ENDBRANCH 30 39 ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 1 27 BRANCH 5 42 ATOM 42 C LIG 1 -0.920 -4.110 -2.188 0.00 0.00 +0.102 C ATOM 43 C LIG 1 -0.920 -5.341 -1.283 0.00 0.00 +0.032 C ATOM 44 C LIG 1 -1.538 -4.420 -3.551 0.00 0.00 +0.032 C ENDBRANCH 5 42 TORSDOF 9