REMARK Name = BDB046774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.751 1.153 -0.671 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.621 1.253 0.171 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.769 1.320 1.671 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.664 1.236 -0.417 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.833 1.159 -1.804 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -0.283 1.050 -2.617 0.00 0.00 +0.020 A ATOM 7 BR LIG 1 -0.075 0.919 -4.491 0.00 0.00 -0.050 Br ATOM 8 C LIG 1 -1.559 1.036 -2.060 0.00 0.00 +0.038 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 1.910 1.302 0.381 0.00 0.00 +0.245 C ATOM 10 N LIG 1 2.091 0.267 1.266 0.00 0.00 -0.307 N ATOM 11 H LIG 1 1.453 -0.521 1.247 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 2.714 2.204 0.185 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 3.324 0.087 1.999 0.00 0.00 +0.145 C BRANCH 13 14 ATOM 14 C LIG 1 4.218 -0.850 1.241 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.830 -2.296 1.342 0.00 0.00 +0.254 A ATOM 16 O LIG 1 2.833 -2.661 1.960 0.00 0.00 -0.268 OA ATOM 17 N LIG 1 4.638 -3.198 0.699 0.00 0.00 -0.326 N ATOM 18 H LIG 1 4.356 -4.167 0.779 0.00 0.00 +0.169 HD ATOM 19 C LIG 1 5.747 -2.861 -0.035 0.00 0.00 +0.016 A ATOM 20 C LIG 1 6.502 -3.978 -0.685 0.00 0.00 +0.063 C ATOM 21 C LIG 1 6.093 -1.569 -0.136 0.00 0.00 +0.024 A ATOM 22 C LIG 1 5.318 -0.527 0.524 0.00 0.00 -0.039 A ATOM 23 C LIG 1 5.847 0.865 0.314 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 1 24 ATOM 24 N LIG 1 -3.047 1.169 -0.160 0.00 0.00 -0.327 N BRANCH 24 25 ATOM 25 C LIG 1 -3.828 -0.077 -0.232 0.00 0.00 +0.078 C ATOM 26 C LIG 1 -5.043 0.028 -1.149 0.00 0.00 +0.050 C ATOM 27 C LIG 1 -5.783 -1.307 -1.201 0.00 0.00 +0.161 C ATOM 28 O LIG 1 -5.646 -2.083 -0.009 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.561 -1.285 1.165 0.00 0.00 +0.161 C ATOM 30 C LIG 1 -4.245 -0.517 1.181 0.00 0.00 +0.050 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -3.943 3.277 -1.159 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.668 2.472 0.104 0.00 0.00 +0.102 C ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 6