REMARK Name = BDB009931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.588 -1.206 0.774 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.348 -0.581 0.732 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.608 -1.544 0.468 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.118 -2.719 0.396 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.416 -3.932 0.185 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.755 -3.871 0.067 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.544 -2.780 0.126 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.994 -1.566 0.315 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.448 -2.506 0.583 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.942 -0.559 2.346 0.00 0.00 +0.124 A ATOM 11 C LIG 1 3.707 -1.134 2.043 0.00 0.00 +0.057 A ATOM 12 C LIG 1 2.877 -0.569 1.063 0.00 0.00 +0.024 A ATOM 13 C LIG 1 3.322 0.560 0.367 0.00 0.00 +0.057 A ATOM 14 C LIG 1 4.554 1.147 0.666 0.00 0.00 +0.124 A ATOM 15 C LIG 1 5.355 0.588 1.661 0.00 0.00 +0.091 A BRANCH 10 17 ATOM 16 C LIG 1 5.509 -2.236 3.935 0.00 0.00 +0.277 C ATOM 17 O LIG 1 5.828 -1.011 3.285 0.00 0.00 -0.495 OA ENDBRANCH 10 17 BRANCH 14 18 ATOM 18 O LIG 1 4.852 2.254 -0.081 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 6.123 2.855 0.140 0.00 0.00 +0.277 C ENDBRANCH 14 18 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -2.420 -5.200 -0.167 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -3.616 -5.389 -0.312 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.500 -6.206 -0.201 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -0.594 -5.840 -0.067 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.776 -0.423 0.363 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.313 0.354 -0.094 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.196 -0.440 -0.006 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -5.054 -1.299 0.915 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.373 -0.777 -1.462 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.408 -0.064 -2.299 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -3.947 0.199 -2.534 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.080 0.809 1.081 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.259 1.701 -0.097 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.032 1.377 -1.431 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.314 2.247 -2.470 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.945 3.468 -2.202 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.233 3.798 -0.871 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.887 2.929 0.167 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.341 4.394 -3.327 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.599 4.139 -3.780 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.524 4.299 -4.412 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.331 5.707 -2.966 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11