REMARK Name = BDB031495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.514 -0.955 0.933 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.895 0.444 1.118 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.942 1.322 0.647 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.982 2.536 0.621 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.817 0.517 0.160 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.388 0.941 -0.380 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.327 -0.031 -0.774 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.994 -1.399 -0.591 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.231 -1.786 -0.041 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.502 -3.086 0.119 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.138 -0.824 0.335 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.467 -1.687 -0.029 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.168 -2.839 0.374 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.050 -3.491 -0.493 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.243 -3.001 -1.781 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.340 -3.792 -2.844 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.558 -1.870 -2.212 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.676 -1.219 -1.344 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.614 -1.102 3.196 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.495 -1.612 2.206 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.688 0.362 -1.371 0.00 0.00 +0.091 C ATOM 22 C LIG 1 2.841 -0.289 -2.760 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 3.864 -0.017 -0.410 0.00 0.00 +0.028 C ATOM 24 C LIG 1 5.248 0.178 -1.075 0.00 0.00 +0.025 C ATOM 25 C LIG 1 6.378 0.232 -0.052 0.00 0.00 +0.108 C ATOM 26 N LIG 1 6.195 1.310 0.915 0.00 0.00 -0.302 N ATOM 27 C LIG 1 7.218 1.844 1.686 0.00 0.00 +0.212 C ATOM 28 O LIG 1 7.050 2.782 2.465 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 8.583 1.222 1.534 0.00 0.00 +0.109 C ATOM 30 C LIG 1 4.843 1.843 1.065 0.00 0.00 +0.108 C ATOM 31 C LIG 1 3.801 0.736 0.945 0.00 0.00 +0.025 C ENDBRANCH 21 23 BRANCH 21 32 ATOM 32 O LIG 1 2.741 1.779 -1.573 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.143 1.999 -2.309 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 7 21 BRANCH 2 34 ATOM 34 C LIG 1 -4.149 0.858 1.730 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -5.303 0.951 0.757 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -6.292 0.027 0.876 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -7.297 0.070 -0.033 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -7.374 1.003 -1.053 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -8.676 0.986 -2.170 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -6.370 1.957 -1.150 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -5.319 1.934 -0.234 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7