REMARK Name = BDB010212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.705 -0.849 -1.103 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.479 -0.195 -1.211 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.147 -0.101 -2.446 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.328 0.570 -2.366 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.505 0.823 -1.091 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.346 -0.609 -3.585 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.502 -1.243 -3.396 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.381 0.473 -0.362 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.191 -1.392 -2.240 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.132 -1.870 -4.579 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.284 -2.542 -4.422 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.789 -2.682 -3.563 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.635 -3.006 -5.627 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.629 -3.667 -5.878 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.686 -2.611 -6.537 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.708 -1.862 -5.802 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.408 -0.991 0.087 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.250 -0.223 0.726 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -4.686 -0.153 -0.243 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.818 -1.386 0.017 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.279 -2.061 1.315 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.008 -1.404 2.699 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -3.857 -2.833 3.262 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.460 -3.275 1.838 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 2.584 1.430 -0.528 0.00 0.00 -0.303 N ATOM 26 C LIG 1 3.229 2.450 -1.351 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 3.467 0.623 0.350 0.00 0.00 +0.115 C BRANCH 27 28 ATOM 28 C LIG 1 4.570 -0.251 -0.327 0.00 0.00 -0.002 C ATOM 29 C LIG 1 5.097 -1.265 0.713 0.00 0.00 +0.092 C ATOM 30 N LIG 1 5.993 -0.441 1.524 0.00 0.00 -0.305 NA ATOM 31 C LIG 1 6.811 -1.233 2.433 0.00 0.00 +0.104 C ATOM 32 C LIG 1 6.800 0.299 0.553 0.00 0.00 +0.085 C ATOM 33 C LIG 1 5.852 0.561 -0.621 0.00 0.00 +0.025 C ATOM 34 C LIG 1 4.078 -1.014 -1.560 0.00 0.00 +0.014 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 35 ATOM 35 C LIG 1 0.142 0.824 1.031 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.944 1.863 1.228 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -1.702 1.837 2.409 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -2.706 2.781 2.636 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -2.966 3.787 1.695 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -2.182 3.841 0.535 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.177 2.897 0.308 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -4.039 4.816 1.956 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -5.149 4.280 2.537 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.476 5.439 0.826 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.617 5.803 2.792 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10