REMARK Name = BDB025116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.335 -0.946 0.531 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.624 -0.056 -0.294 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.333 1.067 -0.957 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.270 0.559 -2.068 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.420 2.133 -1.584 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.215 2.388 -0.709 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.468 1.093 -0.587 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.058 1.042 -0.633 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.167 2.071 -0.797 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.036 1.531 -0.752 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.948 0.155 -0.603 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.391 -0.168 -0.491 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.080 -1.364 -0.278 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.480 -1.305 -0.223 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.187 -0.104 -0.369 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.864 -1.883 1.166 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.069 -0.781 -0.542 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.260 -1.385 0.863 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.947 -2.756 0.852 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.980 -2.905 -0.268 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.340 -2.685 -1.654 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.043 -1.860 -1.633 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.163 -1.980 -0.031 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.464 -1.008 -0.704 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.873 -2.318 1.061 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.576 -1.631 1.164 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.431 -1.491 1.454 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.665 -0.634 0.605 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.308 2.326 -0.844 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.067 2.396 0.465 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.337 1.814 0.577 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -4.994 1.761 1.812 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -4.417 2.364 2.931 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -3.177 2.996 2.817 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.501 3.002 1.595 0.00 0.00 +0.004 A BRANCH 32 36 ATOM 36 C LIG 1 -6.206 1.004 1.927 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -7.133 0.305 1.991 0.00 0.00 -0.191 NA ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7