REMARK Name = BDB064692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.637 -2.421 -2.196 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.657 -0.958 -2.242 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.429 -0.229 -1.366 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.996 -0.780 -0.416 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.850 -0.457 -3.349 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.242 -1.699 -4.005 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.213 -2.810 -3.611 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.309 -2.178 -0.681 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.067 -1.192 -0.653 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.644 -3.037 -1.188 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.630 -4.248 -0.971 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.363 -2.662 0.203 0.00 0.00 +0.100 C ATOM 13 C LIG 1 2.430 -3.428 -0.588 0.00 0.00 +0.033 C BRANCH 12 16 ATOM 14 C LIG 1 1.847 -2.828 3.178 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.252 -1.620 2.374 0.00 0.00 -0.045 A ATOM 16 C LIG 1 2.017 -1.529 0.985 0.00 0.00 -0.025 A ATOM 17 C LIG 1 2.448 -0.372 0.308 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.061 0.683 0.989 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.275 0.610 2.366 0.00 0.00 -0.009 A ATOM 20 C LIG 1 2.871 -0.547 3.045 0.00 0.00 +0.012 A BRANCH 19 21 ATOM 21 C LIG 1 3.904 1.712 3.096 0.00 0.00 +0.042 A ATOM 22 C LIG 1 5.015 1.724 3.929 0.00 0.00 +0.053 A ATOM 23 C LIG 1 5.904 0.577 4.257 0.00 0.00 +0.067 C ATOM 24 N LIG 1 5.311 2.956 4.498 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 4.443 3.852 4.088 0.00 0.00 +0.156 A ATOM 26 S LIG 1 3.233 3.297 3.015 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 -0.178 -1.566 -5.415 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 0.171 -2.402 -5.773 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.543 1.305 -1.581 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -3.903 1.747 -2.215 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -5.127 1.303 -1.388 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -3.934 3.287 -2.334 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.053 1.169 -3.636 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -2.332 1.901 -0.262 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -3.099 1.857 0.398 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.064 1.938 0.279 0.00 0.00 +0.251 C ATOM 37 O LIG 1 -0.052 1.656 -0.355 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -1.008 2.321 1.721 0.00 0.00 +0.187 C ATOM 39 C LIG 1 -0.392 1.382 2.727 0.00 0.00 +0.053 C ATOM 40 C LIG 1 -1.871 1.618 2.747 0.00 0.00 +0.053 C ATOM 41 F LIG 1 -0.803 3.676 1.974 0.00 0.00 -0.232 F ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 9