REMARK Name = BDB036734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.061 0.004 1.101 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.857 1.066 0.443 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.093 1.921 -0.415 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.816 2.778 0.277 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.460 2.083 1.500 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.490 0.553 1.349 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.473 0.113 0.369 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.129 -0.239 -0.879 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.232 -0.617 -1.510 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.286 -0.509 -0.641 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.817 -0.056 0.570 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.656 -0.835 -0.995 0.00 0.00 +0.009 A ATOM 13 C LIG 1 5.936 -1.351 -2.271 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.244 -1.671 -2.630 0.00 0.00 +0.162 A ATOM 15 F LIG 1 7.485 -2.163 -3.853 0.00 0.00 -0.202 F ATOM 16 C LIG 1 8.288 -1.484 -1.738 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.544 -1.794 -2.090 0.00 0.00 -0.199 F ATOM 18 C LIG 1 8.021 -0.974 -0.477 0.00 0.00 +0.162 A ATOM 19 F LIG 1 9.018 -0.786 0.398 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.718 -0.648 -0.098 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.929 0.323 -0.397 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.127 -0.061 0.236 0.00 0.00 -0.270 N ATOM 23 C LIG 1 -3.555 0.513 1.511 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -1.697 0.082 -1.587 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.103 -0.855 -0.496 0.00 0.00 +0.062 A ATOM 26 C LIG 1 -5.502 -0.621 -0.407 0.00 0.00 +0.092 A ATOM 27 C LIG 1 -6.367 -1.482 -1.134 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.754 -1.273 -1.082 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -8.267 -0.227 -0.335 0.00 0.00 +0.060 A ATOM 30 C LIG 1 -7.376 0.581 0.337 0.00 0.00 +0.131 A ATOM 31 CL LIG 1 -9.956 0.055 -0.255 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -5.860 -2.532 -1.912 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -4.493 -2.748 -1.992 0.00 0.00 +0.003 A ATOM 34 N LIG 1 -6.033 0.403 0.312 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 -3.626 -1.918 -1.290 0.00 0.00 +0.026 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 37 ATOM 36 C LIG 1 -0.269 -1.715 2.728 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -0.518 -0.356 2.377 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 2.731 2.596 1.903 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 2.866 3.455 1.441 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 1.814 3.340 -0.743 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 2.679 4.291 -0.122 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 3.223 4.667 -0.840 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8