REMARK Name = BDB058419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 -1.820 0.097 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.179 -0.879 -0.338 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -2.526 -1.228 -0.582 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -2.878 -2.568 -0.352 0.00 0.00 +0.164 A ATOM 5 F LIG 1 -4.139 -2.985 -0.542 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.939 -3.502 0.078 0.00 0.00 +0.161 A ATOM 7 F LIG 1 -2.310 -4.774 0.281 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.617 -3.139 0.301 0.00 0.00 +0.064 A ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.596 -0.216 -1.043 0.00 0.00 +0.093 C ATOM 10 C LIG 1 -2.991 1.152 -1.276 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.842 2.404 -1.214 0.00 0.00 +0.090 C ATOM 12 S LIG 1 -5.531 2.256 -0.761 0.00 0.00 -0.078 S ATOM 13 C LIG 1 -5.497 0.753 0.112 0.00 0.00 +0.148 C ATOM 14 C LIG 1 -2.769 2.158 -0.166 0.00 0.00 +0.031 C ATOM 15 N LIG 1 -4.654 -0.195 -0.034 0.00 0.00 -0.252 NA ATOM 16 C LIG 1 -4.205 -0.696 -2.384 0.00 0.00 +0.042 C BRANCH 11 17 ATOM 17 C LIG 1 -3.594 3.496 -2.233 0.00 0.00 +0.358 C ATOM 18 F LIG 1 -3.717 4.712 -1.638 0.00 0.00 -0.208 F ATOM 19 F LIG 1 -2.313 3.431 -2.694 0.00 0.00 -0.208 F ENDBRANCH 11 17 BRANCH 13 20 ATOM 20 N LIG 1 -6.475 0.651 1.046 0.00 0.00 -0.338 N ATOM 21 H LIG 1 -6.285 -0.064 1.738 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -6.807 1.530 1.420 0.00 0.00 +0.144 HD ENDBRANCH 13 20 ENDBRANCH 3 9 BRANCH 1 24 ATOM 23 C LIG 1 2.191 -2.070 0.722 0.00 0.00 +0.268 C ATOM 24 N LIG 1 1.085 -1.354 0.303 0.00 0.00 -0.280 N ATOM 25 H LIG 1 1.271 -0.367 0.130 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.244 -3.262 0.996 0.00 0.00 -0.268 OA BRANCH 23 30 ATOM 27 C LIG 1 5.651 0.243 1.033 0.00 0.00 +0.234 A ATOM 28 N LIG 1 5.765 -1.067 1.349 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 4.621 -1.794 1.238 0.00 0.00 +0.147 A ATOM 30 C LIG 1 3.420 -1.231 0.829 0.00 0.00 +0.144 A ATOM 31 N LIG 1 3.297 0.091 0.508 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 4.446 0.805 0.623 0.00 0.00 +0.178 A BRANCH 27 33 ATOM 33 O LIG 1 6.744 1.075 1.109 0.00 0.00 -0.462 OA BRANCH 33 34 ATOM 34 C LIG 1 7.929 0.403 1.537 0.00 0.00 +0.319 C BRANCH 34 36 ATOM 35 C LIG 1 9.928 2.175 1.621 0.00 0.00 +0.007 C ATOM 36 C LIG 1 9.029 1.379 1.583 0.00 0.00 -0.065 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 23 30 ENDBRANCH 1 24 TORSDOF 8