REMARK Name = BDB040912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.363 -1.258 -0.495 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.920 -0.063 -0.002 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.179 1.026 0.415 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.101 2.087 0.530 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.338 1.689 0.221 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.836 3.507 0.871 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.297 0.977 0.594 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.747 -0.497 0.674 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.253 0.334 0.099 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.040 -1.378 -0.387 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.697 -2.187 -1.053 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.919 1.790 -0.538 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.837 2.806 -0.203 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.461 3.565 -1.194 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.178 3.313 -2.528 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.777 4.041 -3.480 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.284 2.315 -2.890 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.659 1.552 -1.901 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.439 -0.440 0.226 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.396 -1.745 0.727 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.574 -2.483 0.863 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.799 -1.914 0.517 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.853 -0.602 0.051 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.678 0.140 -0.085 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.195 -0.685 0.557 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.498 -1.348 -0.151 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.066 -0.218 1.509 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.697 0.395 2.504 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.509 -0.505 1.291 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.043 -0.666 0.007 0.00 0.00 +0.033 A ATOM 31 C LIG 1 6.405 -0.922 -0.141 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 7.067 -1.123 -1.718 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 7.240 -1.012 0.973 0.00 0.00 +0.020 A ATOM 34 C LIG 1 6.712 -0.835 2.251 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.349 -0.577 2.410 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -2.033 -3.578 -1.173 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -2.019 -2.092 -1.512 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5