REMARK Name = BDB033248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.947 -1.985 1.142 0.00 0.00 +0.186 A ATOM 2 C LIG 1 2.606 -1.601 1.234 0.00 0.00 +0.167 A ATOM 3 N LIG 1 1.877 -1.834 2.348 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 2.483 -2.490 3.347 0.00 0.00 +0.223 A ATOM 5 N LIG 1 3.743 -2.939 3.346 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 4.454 -2.665 2.234 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.977 -0.920 0.160 0.00 0.00 -0.311 N ATOM 8 C LIG 1 1.999 -1.361 -1.209 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.462 -1.312 -1.220 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.193 -2.695 -1.124 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -1.715 -2.549 -1.051 0.00 0.00 +0.085 C ATOM 12 N LIG 1 -2.206 -1.797 -2.210 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -1.649 -0.439 -2.242 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -0.126 -0.507 -2.380 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.588 -0.554 0.117 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 -3.676 -1.818 -2.336 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -4.534 -1.204 -1.198 0.00 0.00 +0.132 C ATOM 18 O LIG 1 -4.380 0.221 -1.184 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 -5.092 0.846 -0.111 0.00 0.00 +0.180 C ATOM 20 C LIG 1 -6.605 0.606 -0.226 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -6.883 -0.898 -0.349 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -6.014 -1.534 -1.429 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 -7.354 1.094 0.958 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 -6.945 0.812 1.849 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 -7.747 2.719 1.032 0.00 0.00 +0.097 S ATOM 26 O LIG 1 -8.534 2.906 2.225 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 -6.538 3.470 0.803 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 -8.754 2.859 -0.314 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 -8.988 4.259 -0.729 0.00 0.00 +0.132 C ATOM 30 C LIG 1 -10.023 2.104 -0.225 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 4.641 -1.674 -0.002 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 6.868 -0.893 0.628 0.00 0.00 +0.082 A ATOM 33 C LIG 1 6.008 -1.802 -0.009 0.00 0.00 +0.141 A ATOM 34 C LIG 1 6.534 -2.851 -0.772 0.00 0.00 +0.050 A ATOM 35 C LIG 1 7.915 -3.026 -0.856 0.00 0.00 +0.042 A ATOM 36 C LIG 1 8.761 -2.148 -0.183 0.00 0.00 +0.124 A ATOM 37 F LIG 1 10.086 -2.325 -0.261 0.00 0.00 -0.205 F ATOM 38 C LIG 1 8.254 -1.089 0.561 0.00 0.00 +0.055 A BRANCH 32 42 ATOM 39 C LIG 1 6.716 2.435 -0.698 0.00 0.00 +0.030 C ATOM 40 C LIG 1 5.507 1.510 -0.487 0.00 0.00 +0.099 C ATOM 41 N LIG 1 5.401 1.095 0.936 0.00 0.00 -0.287 N ATOM 42 C LIG 1 6.380 0.236 1.456 0.00 0.00 +0.251 C ATOM 43 O LIG 1 6.872 0.343 2.576 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 4.803 2.113 1.842 0.00 0.00 +0.099 C ATOM 45 C LIG 1 4.289 1.541 3.172 0.00 0.00 +0.030 C ATOM 46 C LIG 1 3.606 2.842 1.181 0.00 0.00 +0.182 C ATOM 47 O LIG 1 3.901 3.311 -0.138 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 4.223 2.196 -0.974 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 9