REMARK Name = BDB025460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.939 0.037 -1.334 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 1.503 -0.277 -1.013 0.00 0.00 +0.165 C ATOM 3 C LIG 1 0.789 1.010 -0.800 0.00 0.00 +0.069 A ATOM 4 C LIG 1 1.235 2.267 -1.142 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.203 3.131 -0.763 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -0.825 2.481 -0.229 0.00 0.00 -0.149 NA ATOM 7 C LIG 1 2.561 2.477 -1.771 0.00 0.00 +0.057 C ATOM 8 N LIG 1 -0.474 1.163 -0.267 0.00 0.00 -0.201 N ATOM 9 C LIG 1 -1.351 0.161 0.196 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.993 -1.010 0.126 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.073 1.144 -2.354 0.00 0.00 +0.114 C ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.691 0.665 0.716 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.296 -0.245 1.782 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -4.668 -0.566 1.753 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.190 -1.438 2.721 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -4.392 -1.916 3.760 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -3.061 -1.537 3.821 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -2.292 -1.980 4.825 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -5.503 -0.142 0.709 0.00 0.00 -0.344 N ATOM 20 H LIG 1 -6.480 -0.095 0.990 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 -5.054 1.032 -0.021 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -2.508 -0.708 2.852 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -3.627 0.822 -0.490 0.00 0.00 +0.036 C ENDBRANCH 9 12 BRANCH 1 24 ATOM 24 S LIG 1 3.886 -1.330 -1.706 0.00 0.00 +0.034 S ATOM 25 O LIG 1 3.151 -2.098 -2.688 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 5.227 -0.862 -1.990 0.00 0.00 -0.158 OA BRANCH 24 28 ATOM 27 C LIG 1 4.797 -3.497 -0.314 0.00 0.00 +0.033 C ATOM 28 C LIG 1 3.928 -2.252 -0.148 0.00 0.00 +0.142 C ATOM 29 C LIG 1 4.441 -1.388 1.000 0.00 0.00 +0.033 C ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 30 ATOM 30 N LIG 1 0.235 4.458 -0.911 0.00 0.00 -0.341 N ATOM 31 H LIG 1 1.121 4.943 -0.989 0.00 0.00 +0.144 HD ATOM 32 H LIG 1 -0.463 4.988 -0.399 0.00 0.00 +0.144 HD ENDBRANCH 5 30 TORSDOF 4