REMARK Name = BDB054555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.323 0.255 -2.523 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.065 -0.653 -1.354 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.196 -1.069 -0.669 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.078 -1.867 0.368 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.255 -2.293 0.770 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.355 -1.862 0.074 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.450 -2.424 0.693 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.921 -3.169 1.734 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.552 -3.085 1.778 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.185 -1.024 -1.011 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.958 -2.292 0.355 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.973 -2.903 1.058 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.136 -2.530 0.449 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.945 -1.714 -0.611 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.615 -1.577 -0.663 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.486 -2.907 0.821 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -8.245 -1.766 1.471 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -8.187 -0.573 0.774 0.00 0.00 -0.282 N ATOM 19 H LIG 1 -7.563 -0.550 -0.041 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -8.892 -1.962 2.498 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.817 0.650 1.090 0.00 0.00 +0.072 A ATOM 22 C LIG 1 -8.563 1.740 0.256 0.00 0.00 +0.162 A ATOM 23 F LIG 1 -7.746 1.614 -0.800 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -9.162 2.956 0.529 0.00 0.00 +0.150 A ATOM 25 N LIG 1 -9.995 3.160 1.574 0.00 0.00 -0.260 NA ATOM 26 C LIG 1 -10.230 2.092 2.370 0.00 0.00 +0.112 A ATOM 27 C LIG 1 -9.673 0.835 2.172 0.00 0.00 +0.046 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 2.161 -2.322 1.099 0.00 0.00 -0.290 N ATOM 29 H LIG 1 1.882 -2.932 1.866 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 3.484 -2.064 0.966 0.00 0.00 +0.091 A ATOM 31 S LIG 1 4.651 -2.752 2.025 0.00 0.00 +0.027 S ATOM 32 N LIG 1 5.978 -2.056 1.328 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 5.581 -1.280 0.317 0.00 0.00 +0.066 A ATOM 34 C LIG 1 4.168 -1.277 0.061 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 6.609 -0.519 -0.484 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 6.942 0.782 0.131 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 8.149 1.371 -0.473 0.00 0.00 +0.088 C ATOM 38 C LIG 1 7.850 2.500 -1.470 0.00 0.00 +0.000 C ATOM 39 C LIG 1 9.128 3.011 -2.130 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.099 3.646 -0.775 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.217 3.151 0.372 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.793 1.699 0.168 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 8