REMARK Name = BDB020751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.986 -0.669 0.791 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.941 0.783 0.572 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.277 1.445 0.341 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.276 1.401 0.564 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.436 0.596 0.774 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.397 -0.792 0.951 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.689 -1.264 1.086 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.554 -0.152 1.002 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.769 0.968 0.841 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.121 -1.415 0.944 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.163 -2.629 1.276 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -4.335 -3.194 0.827 0.00 0.00 +0.117 A ATOM 13 N LIG 1 -4.311 -4.497 1.241 0.00 0.00 -0.268 N ATOM 14 N LIG 1 -3.218 -4.803 1.968 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -2.523 -3.660 1.989 0.00 0.00 +0.143 A BRANCH 13 16 ATOM 16 C LIG 1 -5.304 -5.531 0.979 0.00 0.00 +0.111 C ATOM 17 C LIG 1 -5.457 -5.821 -0.517 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.534 -6.872 -0.732 0.00 0.00 +0.162 C ATOM 19 O LIG 1 -7.765 -6.457 -0.137 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 -7.663 -6.297 1.277 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -6.659 -5.206 1.616 0.00 0.00 +0.055 C ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 1 24 ATOM 22 N LIG 1 2.922 -1.228 2.071 0.00 0.00 -0.307 N ATOM 23 H LIG 1 2.582 -0.522 2.715 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 2.259 -1.440 0.888 0.00 0.00 +0.245 C ATOM 25 O LIG 1 2.629 -2.195 -0.002 0.00 0.00 -0.270 OA BRANCH 22 26 ATOM 26 C LIG 1 4.227 -1.786 2.340 0.00 0.00 +0.145 C BRANCH 26 33 ATOM 27 C LIG 1 8.262 2.200 1.040 0.00 0.00 +0.063 C ATOM 28 C LIG 1 7.245 1.128 1.285 0.00 0.00 +0.016 A ATOM 29 N LIG 1 6.445 1.264 2.393 0.00 0.00 -0.326 N ATOM 30 H LIG 1 6.547 2.071 2.998 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 5.459 0.379 2.752 0.00 0.00 +0.254 A ATOM 32 O LIG 1 4.749 0.586 3.732 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 5.284 -0.829 1.875 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.076 -0.953 0.785 0.00 0.00 -0.039 A ATOM 35 C LIG 1 6.025 -2.086 -0.207 0.00 0.00 +0.044 C ATOM 36 C LIG 1 7.079 0.063 0.488 0.00 0.00 +0.024 A ENDBRANCH 26 33 ENDBRANCH 22 26 ENDBRANCH 1 24 BRANCH 4 37 ATOM 37 C LIG 1 -0.477 2.908 0.319 0.00 0.00 +0.101 C ATOM 38 C LIG 1 0.006 3.668 1.572 0.00 0.00 +0.031 C BRANCH 37 39 ATOM 39 N LIG 1 0.133 3.378 -0.949 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -0.457 2.737 -2.148 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -1.445 3.628 -2.938 0.00 0.00 +0.100 C ATOM 42 N LIG 1 -0.893 4.929 -3.373 0.00 0.00 -0.292 NA ATOM 43 C LIG 1 0.272 5.318 -2.551 0.00 0.00 +0.100 C ATOM 44 C LIG 1 0.129 4.852 -1.084 0.00 0.00 +0.100 C BRANCH 42 45 ATOM 45 C LIG 1 -0.568 4.934 -4.822 0.00 0.00 +0.198 C BRANCH 45 46 ATOM 46 C LIG 1 -0.036 6.240 -5.450 0.00 0.00 +0.402 C ATOM 47 F LIG 1 -0.868 7.283 -5.231 0.00 0.00 -0.169 F ATOM 48 F LIG 1 0.089 6.096 -6.792 0.00 0.00 -0.169 F ATOM 49 F LIG 1 1.184 6.569 -4.967 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 4 37 TORSDOF 9