REMARK Name = BDB022844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.757 1.306 -1.755 0.00 0.00 +0.025 C ATOM 2 C LIG 1 1.227 0.484 -2.979 0.00 0.00 +0.153 C ATOM 3 C LIG 1 1.995 -0.691 -2.356 0.00 0.00 +0.166 C ATOM 4 C LIG 1 2.790 -0.020 -1.215 0.00 0.00 +0.120 C ATOM 5 C LIG 1 2.021 1.278 -0.862 0.00 0.00 +0.039 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 3.047 -0.833 -0.033 0.00 0.00 -0.326 N ATOM 7 C LIG 1 4.124 -0.620 0.803 0.00 0.00 +0.146 A ATOM 8 C LIG 1 4.056 -1.537 1.843 0.00 0.00 +0.058 A ATOM 9 C LIG 1 5.082 -1.486 2.798 0.00 0.00 +0.129 A ATOM 10 N LIG 1 6.053 -0.561 2.665 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 5.986 0.284 1.618 0.00 0.00 +0.225 A ATOM 12 C LIG 1 2.881 -2.308 1.633 0.00 0.00 +0.032 A ATOM 13 N LIG 1 5.067 0.325 0.639 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 2.271 -1.843 0.484 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 5.170 -2.349 3.882 0.00 0.00 -0.343 N ATOM 16 H LIG 1 6.108 -2.324 4.267 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 4.780 -3.268 3.718 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 2.141 1.241 -3.784 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 2.748 0.593 -4.197 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 2.854 -1.284 -3.334 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 2.292 -1.798 -3.942 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 0.388 2.749 -2.146 0.00 0.00 +0.169 C BRANCH 22 24 ATOM 23 C LIG 1 -1.178 4.042 -3.344 0.00 0.00 +0.194 C ATOM 24 O LIG 1 -0.814 2.735 -2.919 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 25 ATOM 25 C LIG 1 -0.441 0.584 -1.063 0.00 0.00 +0.016 C BRANCH 25 26 ATOM 26 C LIG 1 -1.080 1.351 0.105 0.00 0.00 +0.036 C BRANCH 26 27 ATOM 27 C LIG 1 -2.092 0.498 0.832 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -3.420 0.434 0.380 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -4.380 -0.345 1.013 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -3.991 -1.092 2.143 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.963 -1.870 2.780 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.262 -1.881 2.283 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -6.565 -1.115 1.154 0.00 0.00 +0.131 A ATOM 34 BR LIG 1 -7.569 -2.938 3.159 0.00 0.00 -0.047 Br ATOM 35 C LIG 1 -2.663 -1.047 2.601 0.00 0.00 +0.010 A ATOM 36 N LIG 1 -5.637 -0.362 0.534 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -1.718 -0.258 1.945 0.00 0.00 +0.004 A BRANCH 33 38 ATOM 38 N LIG 1 -7.860 -1.083 0.610 0.00 0.00 -0.342 N ATOM 39 H LIG 1 -8.505 -0.750 1.321 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -8.141 -2.030 0.373 0.00 0.00 +0.144 HD ENDBRANCH 33 38 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10