REMARK Name = BDB017909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.109 -0.319 0.574 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.303 -0.822 -0.462 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.941 -0.553 -0.440 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.917 -0.979 -1.385 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.327 -0.571 -0.893 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.156 0.348 0.259 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.156 -1.621 -2.390 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.321 0.177 0.556 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.100 0.701 1.565 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.559 1.454 2.530 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.478 0.462 1.575 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.006 0.073 1.497 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.929 1.020 1.980 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.691 0.773 3.127 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.534 -0.422 3.818 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.475 -0.728 5.226 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.614 -1.369 3.380 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.853 -1.119 2.234 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.133 -0.902 2.016 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.625 -0.538 0.610 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.138 -1.608 -0.368 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 6.269 0.687 0.238 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.607 1.275 -0.165 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.121 1.739 -0.101 0.00 0.00 -0.342 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.951 2.259 -1.108 0.00 0.00 +0.149 C ATOM 26 C LIG 1 -0.413 2.118 -2.525 0.00 0.00 +0.191 C ATOM 27 O LIG 1 -0.993 3.185 -3.291 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -1.456 4.187 -2.372 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -0.982 3.772 -0.998 0.00 0.00 +0.062 C ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 30 ATOM 30 C LIG 1 -1.544 -1.165 -1.500 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 C LIG 1 -2.919 -0.582 -1.194 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -3.542 0.254 -2.144 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.826 0.769 -1.936 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.523 0.436 -0.781 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -7.101 1.067 -0.520 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -4.949 -0.414 0.156 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.662 -0.924 -0.055 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 -1.568 -2.713 -1.558 0.00 0.00 +0.147 C BRANCH 38 39 ATOM 39 C LIG 1 -1.395 -3.430 -0.257 0.00 0.00 +0.307 C ATOM 40 O LIG 1 -2.283 -3.825 0.481 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -0.108 -3.666 0.063 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -0.173 -4.243 0.854 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 5 30 TORSDOF 10