REMARK Name = BDB022804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.660 -1.689 -0.768 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -1.335 -1.458 -2.107 0.00 0.00 +0.151 C ATOM 3 C LIG 1 -2.790 -1.994 -1.975 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -3.072 -2.115 -0.461 0.00 0.00 +0.123 C ATOM 5 C LIG 1 -1.719 -2.100 0.215 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.634 -3.078 -0.164 0.00 0.00 +0.016 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.970 -1.092 0.069 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.847 0.270 -0.075 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -4.901 0.870 0.604 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -4.956 2.271 0.578 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -4.005 2.948 -0.092 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -3.035 2.244 -0.703 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.678 -0.175 1.173 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -2.879 0.909 -0.753 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -5.086 -1.370 0.828 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -5.952 3.013 1.196 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -6.842 2.541 1.281 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -5.975 3.957 0.829 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -0.670 -2.196 -3.137 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 0.267 -1.940 -3.117 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -2.891 -3.299 -2.584 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -2.119 -3.341 -3.190 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 0.355 -0.664 -0.309 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.657 -0.724 -1.109 0.00 0.00 +0.036 C BRANCH 24 32 ATOM 25 C LIG 1 6.426 0.810 2.376 0.00 0.00 +0.131 A ATOM 26 C LIG 1 6.522 2.166 2.053 0.00 0.00 +0.058 A ATOM 27 BR LIG 1 7.844 3.288 2.820 0.00 0.00 -0.047 Br ATOM 28 C LIG 1 5.623 2.711 1.143 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.644 1.891 0.572 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.615 0.534 0.951 0.00 0.00 +0.073 A ATOM 31 C LIG 1 3.644 -0.283 0.388 0.00 0.00 +0.032 A ATOM 32 C LIG 1 2.706 0.198 -0.540 0.00 0.00 -0.045 A ATOM 33 C LIG 1 2.744 1.546 -0.901 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.709 2.389 -0.351 0.00 0.00 +0.010 A ATOM 35 N LIG 1 5.487 0.013 1.832 0.00 0.00 -0.231 NA BRANCH 25 36 ATOM 36 N LIG 1 7.305 0.204 3.289 0.00 0.00 -0.342 N ATOM 37 H LIG 1 7.235 0.686 4.181 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 8.258 0.327 2.959 0.00 0.00 +0.144 HD ENDBRANCH 25 36 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8