REMARK Name = BDB033296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.653 -2.370 -0.710 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.398 -2.670 -1.347 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.062 -1.247 -0.939 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.801 -0.484 -2.035 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.193 -1.101 -2.248 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.736 -1.735 -1.042 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.333 -1.048 0.181 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.818 -1.167 0.400 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.452 -0.953 -0.834 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.082 -2.580 -0.526 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.857 -3.061 -0.979 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.774 -4.232 -1.648 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.923 -4.881 -1.893 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.150 -4.482 -1.535 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.201 -3.322 -0.853 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.187 -1.405 0.171 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.718 -0.854 1.926 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.579 -1.536 1.484 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.814 -2.269 2.399 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.222 -2.347 3.733 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.380 -1.690 4.144 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.764 -1.776 5.424 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.139 -0.942 3.254 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.258 1.271 0.776 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.533 -0.087 0.974 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.424 -0.716 0.409 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.059 2.021 -0.204 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -7.058 1.500 -1.639 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -8.201 2.098 -2.276 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.098 2.560 -1.252 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.544 2.118 0.089 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -5.622 3.164 2.277 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -5.136 1.978 1.441 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -4.056 2.393 0.439 0.00 0.00 +0.028 C ENDBRANCH 24 33 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 4.177 -2.021 -1.130 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 5.174 -0.830 -1.067 0.00 0.00 +0.132 C ATOM 37 O LIG 1 5.146 -0.223 0.236 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 6.333 -0.403 1.013 0.00 0.00 +0.180 C ATOM 39 C LIG 1 7.510 0.271 0.292 0.00 0.00 +0.103 C ATOM 40 C LIG 1 7.650 -0.265 -1.143 0.00 0.00 +0.025 C ATOM 41 C LIG 1 6.579 -1.297 -1.485 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.241 1.739 0.189 0.00 0.00 -0.175 NA ATOM 43 H LIG 1 6.249 1.899 -0.025 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 7.638 2.697 1.499 0.00 0.00 +0.095 S ATOM 45 O LIG 1 6.668 3.760 1.525 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.938 1.864 2.634 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.045 3.346 0.913 0.00 0.00 -0.171 NA ATOM 48 H LIG 1 8.870 4.009 0.158 0.00 0.00 +0.149 HD BRANCH 47 49 ATOM 49 C LIG 1 10.227 2.465 0.748 0.00 0.00 +0.220 C BRANCH 49 50 ATOM 50 C LIG 1 11.520 3.245 0.512 0.00 0.00 +0.404 C ATOM 51 F LIG 1 11.856 4.008 1.573 0.00 0.00 -0.169 F ATOM 52 F LIG 1 11.400 4.057 -0.566 0.00 0.00 -0.169 F ATOM 53 F LIG 1 12.547 2.399 0.269 0.00 0.00 -0.169 F ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 13