REMARK Name = BDB064571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.246 1.002 0.991 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.124 1.115 0.867 0.00 0.00 -0.299 N ATOM 3 H LIG 1 1.491 1.837 0.261 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.775 0.421 1.937 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.688 0.052 -0.724 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.415 1.300 -0.206 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.030 1.750 -0.102 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.125 3.231 0.282 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.438 3.669 -0.343 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.334 2.433 -0.207 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -1.781 -0.689 -1.122 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -2.224 3.974 -1.720 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -1.737 4.816 -1.765 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.160 -0.444 -0.724 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -4.612 -1.617 -4.302 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -4.790 -0.736 -3.095 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.282 -1.269 -1.933 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -3.543 -1.956 -2.044 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -5.343 0.357 -3.162 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.544 -1.244 0.562 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.985 -1.784 0.416 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.521 -0.325 1.799 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.605 -2.437 0.823 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.985 0.701 1.962 0.00 0.00 +0.189 C BRANCH 24 25 ATOM 25 C LIG 1 3.340 0.285 1.416 0.00 0.00 -0.018 A ATOM 26 C LIG 1 3.571 -1.066 1.113 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.795 -1.482 0.582 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.814 -0.556 0.333 0.00 0.00 -0.010 A ATOM 29 C LIG 1 5.582 0.795 0.615 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.357 1.213 1.144 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 7.087 -0.998 -0.235 0.00 0.00 +0.042 A ATOM 32 C LIG 1 7.360 -1.651 -1.431 0.00 0.00 +0.053 A ATOM 33 C LIG 1 6.381 -2.044 -2.480 0.00 0.00 +0.067 C ATOM 34 N LIG 1 8.699 -1.947 -1.645 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 9.414 -1.521 -0.630 0.00 0.00 +0.156 A ATOM 36 S LIG 1 8.552 -0.750 0.631 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 2.072 1.871 2.974 0.00 0.00 +0.235 C ATOM 38 O LIG 1 1.929 3.054 2.663 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 2.375 1.530 4.265 0.00 0.00 -0.328 N ATOM 40 H LIG 1 2.344 2.277 4.948 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 2.248 0.585 4.602 0.00 0.00 +0.145 HD ENDBRANCH 24 37 ENDBRANCH 2 24 TORSDOF 9