REMARK Name = BDB034206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.718 0.764 -1.727 0.00 0.00 +0.190 C ATOM 2 C LIG 1 -2.257 1.020 -1.584 0.00 0.00 +0.097 C ATOM 3 C LIG 1 -2.750 1.813 -2.811 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -2.550 1.064 -4.132 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -1.307 0.176 -4.139 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -0.240 0.700 -3.191 0.00 0.00 +0.046 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.010 -0.252 -1.466 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -2.813 -0.867 -0.122 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -4.325 -1.233 -0.130 0.00 0.00 +0.051 C ATOM 10 C LIG 1 -4.428 -0.004 -1.077 0.00 0.00 +0.094 C BRANCH 9 11 ATOM 11 C LIG 1 -5.147 -1.231 1.237 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.543 -0.979 1.278 0.00 0.00 +0.133 A ATOM 13 C LIG 1 -7.240 -0.986 2.494 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -6.574 -1.253 3.689 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.213 -1.519 3.678 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.516 -1.511 2.469 0.00 0.00 +0.007 A BRANCH 12 17 ATOM 17 O LIG 1 -7.110 -0.745 0.052 0.00 0.00 -0.405 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.505 -0.509 -0.013 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -8.844 0.600 0.680 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -9.204 -1.566 0.453 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -8.849 -0.315 -1.305 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 22 ATOM 22 O LIG 1 -0.050 1.856 -1.065 0.00 0.00 -0.487 OA BRANCH 22 29 ATOM 23 N LIG 1 5.218 -0.051 1.000 0.00 0.00 -0.282 N ATOM 24 C LIG 1 4.949 1.270 1.327 0.00 0.00 +0.248 C ATOM 25 O LIG 1 5.646 2.055 1.938 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 3.628 1.584 0.770 0.00 0.00 +0.042 A ATOM 27 C LIG 1 3.184 0.476 0.054 0.00 0.00 -0.015 A ATOM 28 C LIG 1 1.955 0.498 -0.590 0.00 0.00 +0.051 A ATOM 29 C LIG 1 1.177 1.657 -0.495 0.00 0.00 +0.121 A ATOM 30 C LIG 1 1.652 2.770 0.231 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.891 2.745 0.875 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.214 -0.602 0.099 0.00 0.00 +0.144 C BRANCH 23 39 ATOM 33 O LIG 1 10.609 -0.949 1.704 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 9.394 -0.808 1.591 0.00 0.00 +0.219 C ATOM 35 N LIG 1 8.848 -0.278 0.449 0.00 0.00 -0.255 N ATOM 36 H LIG 1 9.505 0.011 -0.263 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 7.518 -0.201 0.105 0.00 0.00 +0.240 C ATOM 38 O LIG 1 7.189 0.141 -1.030 0.00 0.00 -0.273 OA ATOM 39 C LIG 1 6.519 -0.690 1.165 0.00 0.00 +0.163 C ATOM 40 C LIG 1 7.107 -0.537 2.568 0.00 0.00 +0.041 C ATOM 41 C LIG 1 8.426 -1.289 2.646 0.00 0.00 +0.098 C ENDBRANCH 23 39 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 7