REMARK Name = BDB032754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.061 -3.362 0.882 0.00 0.00 +0.269 C ENDROOT BRANCH 1 9 ATOM 2 N LIG 1 6.107 -0.116 0.028 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.452 -0.795 1.045 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.800 -0.928 2.203 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.225 -1.348 0.463 0.00 0.00 +0.042 A ATOM 6 C LIG 1 4.146 -0.929 -0.863 0.00 0.00 -0.018 A ATOM 7 C LIG 1 3.070 -1.304 -1.647 0.00 0.00 +0.006 A ATOM 8 C LIG 1 2.081 -2.110 -1.069 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.168 -2.535 0.279 0.00 0.00 -0.010 A ATOM 10 C LIG 1 3.261 -2.138 1.062 0.00 0.00 +0.020 A ATOM 11 C LIG 1 5.319 -0.069 -1.198 0.00 0.00 +0.144 C BRANCH 2 18 ATOM 12 O LIG 1 9.749 3.945 -0.444 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.055 2.980 -0.140 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.840 3.146 0.476 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.545 4.110 0.567 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.809 2.233 0.462 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.644 2.611 0.567 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.238 0.765 0.293 0.00 0.00 +0.163 C ATOM 19 C LIG 1 8.309 0.684 -0.791 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.491 1.557 -0.399 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 9 BRANCH 1 21 ATOM 21 O LIG 1 0.052 -2.471 1.373 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.104 -2.422 0.664 0.00 0.00 +0.405 C ATOM 23 N LIG 1 -1.898 -1.468 1.231 0.00 0.00 -0.250 N ATOM 24 H LIG 1 -1.464 -1.000 2.015 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -1.348 -3.112 -0.313 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.208 -1.102 0.879 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -3.845 -0.100 1.601 0.00 0.00 +0.136 A ATOM 28 N LIG 1 -5.101 0.352 1.359 0.00 0.00 -0.238 NA ATOM 29 C LIG 1 -5.792 -0.203 0.342 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -5.230 -1.228 -0.420 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -3.933 -1.677 -0.154 0.00 0.00 +0.028 A BRANCH 29 32 ATOM 32 N LIG 1 -7.101 0.237 0.061 0.00 0.00 -0.309 N ATOM 33 C LIG 1 -7.663 1.071 1.155 0.00 0.00 +0.181 C ATOM 34 C LIG 1 -9.111 1.492 0.877 0.00 0.00 +0.264 C ATOM 35 F LIG 1 -9.945 0.426 1.004 0.00 0.00 -0.204 F ATOM 36 F LIG 1 -9.515 2.404 1.800 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -9.272 2.089 -0.512 0.00 0.00 +0.078 C ATOM 38 C LIG 1 -8.682 1.165 -1.573 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -7.216 0.838 -1.277 0.00 0.00 +0.107 C ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6