REMARK Name = BDB020701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.108 0.700 -1.564 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.275 1.900 -1.376 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.989 3.225 -1.475 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.069 1.740 -1.181 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.596 0.419 -1.242 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.814 -0.712 -1.459 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.623 -1.827 -1.478 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -2.958 -1.403 -1.248 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -2.901 -0.021 -1.143 0.00 0.00 +0.104 A ATOM 10 C LIG 1 0.584 -0.538 -1.619 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.204 -2.170 -1.205 0.00 0.00 +0.248 C ATOM 12 N LIG 1 -4.169 -3.463 -0.693 0.00 0.00 -0.293 N ATOM 13 C LIG 1 -5.384 -4.272 -0.782 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -5.071 -5.755 -0.572 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -4.440 -6.042 0.685 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 -3.744 -4.927 1.257 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -3.137 -3.986 0.209 0.00 0.00 +0.136 C ATOM 18 O LIG 1 -5.252 -1.673 -1.617 0.00 0.00 -0.270 OA ENDBRANCH 8 11 BRANCH 1 21 ATOM 19 N LIG 1 3.209 1.211 -0.544 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.651 1.406 0.280 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 2.596 0.740 -1.676 0.00 0.00 +0.245 C ATOM 22 O LIG 1 3.184 0.331 -2.669 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.643 1.191 -0.369 0.00 0.00 +0.145 C BRANCH 23 30 ATOM 24 C LIG 1 6.054 -3.309 3.035 0.00 0.00 +0.063 C ATOM 25 C LIG 1 5.721 -2.208 2.078 0.00 0.00 +0.016 A ATOM 26 N LIG 1 5.095 -1.100 2.590 0.00 0.00 -0.326 N ATOM 27 H LIG 1 4.870 -1.053 3.576 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 4.709 -0.013 1.848 0.00 0.00 +0.254 A ATOM 29 O LIG 1 4.119 0.934 2.361 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 5.031 -0.049 0.382 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.649 -1.144 -0.115 0.00 0.00 -0.039 A ATOM 32 C LIG 1 6.032 -1.354 -1.555 0.00 0.00 +0.044 C ATOM 33 C LIG 1 5.994 -2.252 0.766 0.00 0.00 +0.024 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 4 34 ATOM 34 C LIG 1 -2.058 2.890 -0.906 0.00 0.00 +0.101 C ATOM 35 C LIG 1 -2.466 3.486 -2.269 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 -1.552 3.886 0.077 0.00 0.00 -0.290 NA ATOM 37 C LIG 1 -2.430 5.060 0.285 0.00 0.00 +0.113 C ATOM 38 C LIG 1 -3.349 4.931 1.509 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -2.630 4.788 2.741 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -1.322 4.229 2.563 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -1.265 3.240 1.389 0.00 0.00 +0.113 C ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 6