REMARK Name = BDB024986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.497 0.141 0.834 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.336 -0.652 0.834 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.453 -2.085 1.173 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.338 -2.303 2.687 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.476 -2.940 0.373 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.052 -2.503 0.628 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.902 -1.016 0.483 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.612 -0.477 0.262 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.578 -1.138 0.133 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.509 -0.222 -0.085 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.943 1.045 -0.068 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.420 0.888 0.142 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.483 1.785 0.237 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.760 1.250 0.465 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.006 -0.128 0.588 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.591 1.309 0.476 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.570 2.349 -0.289 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.872 2.619 0.483 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.320 4.090 0.354 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.017 4.694 -1.026 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.843 3.631 -2.104 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.681 2.691 -1.787 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.686 4.950 1.434 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.663 4.667 2.036 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.361 6.100 1.660 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.159 6.215 1.109 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.805 0.210 1.305 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.594 -0.547 1.284 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.970 -0.540 -0.296 0.00 0.00 +0.214 C BRANCH 29 30 ATOM 30 C LIG 1 -3.269 -2.030 -0.368 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -2.900 -2.820 -1.474 0.00 0.00 +0.161 A ATOM 32 C LIG 1 -3.179 -4.192 -1.484 0.00 0.00 +0.168 A ATOM 33 F LIG 1 -2.875 -4.943 -2.553 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -3.791 -4.806 -0.400 0.00 0.00 +0.080 A ATOM 35 C LIG 1 -4.134 -4.035 0.700 0.00 0.00 +0.127 A ATOM 36 F LIG 1 -4.723 -4.614 1.753 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.882 -2.665 0.728 0.00 0.00 +0.048 A BRANCH 31 38 ATOM 38 O LIG 1 -2.328 -2.177 -2.546 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 -1.098 -2.781 -2.951 0.00 0.00 +0.277 C ENDBRANCH 31 38 ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 O LIG 1 -3.402 0.106 -1.492 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -3.066 -0.454 -2.221 0.00 0.00 +0.211 HD ENDBRANCH 29 40 ENDBRANCH 10 29 TORSDOF 8