REMARK Name = BDB031974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.277 -3.709 -0.999 0.00 0.00 +0.053 C ATOM 2 C LIG 1 0.129 -2.858 -0.551 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.117 -3.580 -0.166 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.144 -4.807 -0.240 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.186 -2.804 0.272 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.366 -3.514 0.760 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.181 -1.400 0.282 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.032 -0.765 -0.069 0.00 0.00 +0.118 A ATOM 9 C LIG 1 0.150 -1.520 -0.450 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.026 0.733 -0.011 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.494 1.355 -1.118 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.114 0.788 -1.867 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.516 1.329 0.946 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.410 2.775 -1.229 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.627 3.411 -2.113 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.740 3.529 -0.622 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.329 -0.704 0.677 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.079 0.171 1.167 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.383 -0.367 -0.226 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.339 0.583 0.177 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.200 1.194 1.364 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.426 0.924 -0.622 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.585 0.292 -1.851 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.198 0.781 -3.064 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.668 -0.673 -2.270 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.579 -1.006 -1.456 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 1.279 -0.793 -0.793 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 2.158 -0.399 0.194 0.00 0.00 +0.130 A ATOM 29 C LIG 1 3.252 0.347 -0.253 0.00 0.00 +0.071 A ATOM 30 C LIG 1 4.192 0.841 0.654 0.00 0.00 +0.057 A ATOM 31 N LIG 1 5.344 1.506 0.134 0.00 0.00 -0.206 N ATOM 32 H LIG 1 5.212 1.952 -0.773 0.00 0.00 +0.175 HD ATOM 33 S LIG 1 6.131 2.566 1.163 0.00 0.00 +0.110 S ATOM 34 N LIG 1 6.346 1.520 2.440 0.00 0.00 -0.173 NA ATOM 35 H LIG 1 7.020 0.801 2.186 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.099 1.019 3.018 0.00 0.00 +0.144 C ATOM 37 O LIG 1 5.212 3.609 1.542 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 7.422 2.841 0.586 0.00 0.00 -0.138 OA ATOM 39 C LIG 1 4.093 0.521 2.014 0.00 0.00 -0.009 A ATOM 40 C LIG 1 2.991 -0.227 2.456 0.00 0.00 +0.010 A ATOM 41 C LIG 1 2.027 -0.684 1.553 0.00 0.00 +0.047 A ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 6