REMARK Name = BDB021296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.241 -0.464 -0.062 0.00 0.00 +0.045 A ATOM 2 C LIG 1 -0.714 0.569 0.149 0.00 0.00 +0.150 A ATOM 3 N LIG 1 -2.023 0.269 -0.152 0.00 0.00 -0.271 N ATOM 4 C LIG 1 -2.760 1.412 0.045 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.869 2.361 0.515 0.00 0.00 +0.144 A ATOM 6 C LIG 1 -2.430 -0.996 -0.609 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.547 -1.931 -0.823 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.602 1.807 0.583 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -0.227 -1.636 -0.544 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.024 1.232 -1.789 0.00 0.00 +0.066 C ATOM 11 C LIG 1 2.537 0.433 -0.626 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.691 -0.336 0.177 0.00 0.00 +0.008 A ATOM 13 C LIG 1 2.275 -1.018 1.245 0.00 0.00 +0.014 A ATOM 14 C LIG 1 3.650 -0.927 1.462 0.00 0.00 +0.044 A ATOM 15 C LIG 1 4.444 -0.168 0.607 0.00 0.00 +0.122 A ATOM 16 N LIG 1 3.881 0.511 -0.416 0.00 0.00 -0.237 NA BRANCH 15 17 ATOM 17 N LIG 1 5.815 -0.059 0.813 0.00 0.00 -0.313 N ATOM 18 C LIG 1 6.515 0.917 -0.036 0.00 0.00 +0.122 C ATOM 19 C LIG 1 8.014 0.974 0.338 0.00 0.00 +0.103 C ATOM 20 N LIG 1 8.740 -0.315 0.238 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 9.599 -0.360 -0.942 0.00 0.00 +0.105 C ATOM 22 C LIG 1 7.802 -1.458 0.241 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.577 -1.269 1.168 0.00 0.00 +0.122 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 24 ATOM 24 C LIG 1 -2.157 3.748 0.891 0.00 0.00 +0.261 C ATOM 25 O LIG 1 -1.401 4.464 1.538 0.00 0.00 -0.269 OA ATOM 26 N LIG 1 -3.357 4.248 0.450 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -3.458 5.248 0.565 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -3.826 3.821 -0.335 0.00 0.00 +0.145 HD ENDBRANCH 5 24 BRANCH 6 29 ATOM 29 N LIG 1 -3.766 -1.240 -0.851 0.00 0.00 -0.310 N ATOM 30 H LIG 1 -3.816 -2.069 -1.447 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.630 -1.504 0.299 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 C LIG 1 -6.066 -1.528 -0.136 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -6.968 -0.509 0.156 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.773 0.782 0.859 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -8.235 1.186 1.054 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -9.043 0.512 0.064 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -8.284 -0.572 -0.292 0.00 0.00 +0.124 A ATOM 38 C LIG 1 -8.761 -1.627 -1.044 0.00 0.00 +0.049 A ATOM 39 C LIG 1 -7.879 -2.664 -1.341 0.00 0.00 +0.042 A ATOM 40 C LIG 1 -6.554 -2.607 -0.889 0.00 0.00 +0.129 A ATOM 41 F LIG 1 -5.727 -3.615 -1.201 0.00 0.00 -0.205 F ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 6