REMARK Name = BDB064161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.846 -0.031 -0.653 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.141 0.538 -0.267 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.912 -0.103 0.679 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.527 -1.153 1.208 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.566 1.555 -1.226 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.791 1.190 -2.494 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.458 0.695 -1.951 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.431 -0.451 0.139 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.498 -1.062 -0.665 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.238 0.196 0.419 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.085 0.929 1.396 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.567 -0.402 1.044 0.00 0.00 +0.100 C ATOM 13 C LIG 1 2.534 -1.615 1.982 0.00 0.00 +0.033 C BRANCH 12 16 ATOM 14 C LIG 1 3.548 2.299 0.199 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.285 1.038 -0.186 0.00 0.00 -0.045 A ATOM 16 C LIG 1 3.842 -0.245 0.220 0.00 0.00 -0.025 A ATOM 17 C LIG 1 4.573 -1.371 -0.211 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.721 -1.233 -1.000 0.00 0.00 +0.009 A ATOM 19 C LIG 1 6.168 0.032 -1.391 0.00 0.00 -0.009 A ATOM 20 C LIG 1 5.443 1.160 -0.976 0.00 0.00 +0.012 A BRANCH 19 21 ATOM 21 C LIG 1 7.373 0.170 -2.212 0.00 0.00 +0.042 A ATOM 22 C LIG 1 8.670 -0.278 -1.994 0.00 0.00 +0.053 A ATOM 23 C LIG 1 9.175 -1.020 -0.807 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.573 0.017 -3.009 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 8.962 0.677 -3.966 0.00 0.00 +0.156 A ATOM 26 S LIG 1 7.292 0.974 -3.734 0.00 0.00 -0.075 S ENDBRANCH 19 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -2.419 0.128 -3.212 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.164 -0.220 -2.682 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -4.294 0.503 1.044 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.300 1.263 2.409 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -5.714 1.820 2.679 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -3.896 0.374 3.602 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.330 2.462 2.343 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -5.241 -0.609 0.992 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -5.257 -1.263 1.772 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.581 -1.152 -0.231 0.00 0.00 +0.251 C ATOM 37 O LIG 1 -5.270 -0.652 -1.310 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.327 -2.448 -0.136 0.00 0.00 +0.187 C ATOM 39 C LIG 1 -6.018 -3.575 -1.089 0.00 0.00 +0.053 C ATOM 40 C LIG 1 -7.323 -2.839 -1.197 0.00 0.00 +0.053 C ATOM 41 F LIG 1 -6.659 -2.862 1.158 0.00 0.00 -0.232 F ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 9