REMARK Name = BDB030413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.539 0.777 -0.606 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.182 -0.146 0.258 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -2.527 -1.370 0.479 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -3.011 -2.253 1.367 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -1.340 -1.698 -0.176 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.773 -2.891 0.061 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.739 -0.816 -1.072 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.353 0.426 -1.284 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -2.266 3.142 -1.190 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -2.670 4.072 -1.183 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -1.272 3.084 -1.017 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -3.120 2.135 -0.825 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -4.307 2.371 -0.637 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -4.404 0.186 0.893 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.695 1.157 0.711 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.537 -0.583 1.243 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.503 -0.006 2.088 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.341 1.260 2.505 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.635 -0.700 2.510 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.819 -2.011 2.086 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.496 -3.072 2.698 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.881 -2.615 1.249 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.748 -1.903 0.833 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.532 -1.198 -1.793 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.694 -0.277 -1.513 0.00 0.00 -0.006 A ATOM 26 C LIG 1 2.363 -0.335 -0.286 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.964 -1.211 0.649 0.00 0.00 -0.203 F ATOM 28 C LIG 1 3.433 0.520 -0.003 0.00 0.00 +0.083 A ATOM 29 C LIG 1 3.853 1.444 -0.957 0.00 0.00 +0.027 A ATOM 30 C LIG 1 3.196 1.514 -2.187 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.125 0.658 -2.465 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 4.145 0.391 1.237 0.00 0.00 -0.218 N ATOM 33 H LIG 1 3.550 0.007 1.978 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 5.523 -0.613 1.179 0.00 0.00 +0.046 S ATOM 35 O LIG 1 5.214 -1.771 0.369 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 5.954 -0.757 2.553 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 6.809 0.299 0.273 0.00 0.00 +0.151 C ATOM 38 C LIG 1 7.323 1.520 0.989 0.00 0.00 +0.030 C ATOM 39 C LIG 1 8.176 0.282 0.902 0.00 0.00 +0.030 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8