REMARK Name = BDB042891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.308 0.294 -1.481 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.185 1.234 -0.921 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.004 1.968 -1.710 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.011 1.732 -3.042 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.174 0.796 -3.530 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.297 0.074 -2.816 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.745 -1.955 -0.588 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.278 -1.001 -1.613 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.853 -1.157 -1.022 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.006 0.093 -0.892 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.379 -0.409 -0.680 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.407 -1.863 -0.956 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.082 -2.187 -1.643 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.592 -1.607 0.270 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.049 -1.677 0.044 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 5.176 -2.486 -0.681 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.872 -3.992 -0.701 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.484 -2.010 -2.103 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.422 -0.183 0.262 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.659 0.011 1.153 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.886 1.472 1.563 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 N LIG 1 6.050 2.430 0.470 0.00 0.00 -0.314 NA ATOM 23 H LIG 1 5.209 2.441 -0.107 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 7.215 2.201 -0.400 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 8.600 2.341 0.260 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 8.326 4.441 1.351 0.00 0.00 +0.194 C ATOM 27 O LIG 1 9.049 3.692 0.384 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.242 1.571 0.412 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.267 0.559 1.343 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -4.195 -0.492 1.368 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.088 -1.499 2.336 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -3.117 -1.395 3.323 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -3.028 -2.345 4.262 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -2.240 -0.318 3.357 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -2.316 0.663 2.368 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.214 -0.676 0.326 0.00 0.00 +0.251 C ATOM 37 N LIG 1 -6.366 0.121 0.284 0.00 0.00 -0.292 N ATOM 38 O LIG 1 -4.968 -1.567 -0.489 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.932 0.907 1.411 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.195 2.213 1.690 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.146 0.090 2.686 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.200 -0.033 -0.932 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.698 1.297 -1.505 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -8.356 -1.006 -0.691 0.00 0.00 +0.028 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15