REMARK Name = BDB034191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.601 -0.473 0.170 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.640 -0.347 0.731 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.781 -0.686 -0.006 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.008 -0.569 0.621 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.378 -0.831 0.091 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -5.221 -0.591 1.257 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -4.496 -0.106 2.336 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.917 0.280 3.409 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.083 -0.137 1.946 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.965 0.183 2.695 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.722 0.064 2.072 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -6.672 -0.470 1.188 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.116 0.789 0.424 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.364 1.702 0.090 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.454 0.840 0.105 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -8.733 1.663 -0.413 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -9.274 -0.245 -0.067 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -10.311 -0.159 -0.719 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -8.843 -1.531 0.600 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -7.330 -1.692 0.554 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 2.047 1.496 -0.223 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.891 0.596 -0.750 0.00 0.00 +0.190 C ATOM 23 C LIG 1 1.227 -0.009 -2.123 0.00 0.00 +0.046 C ATOM 24 C LIG 1 2.042 0.929 -3.015 0.00 0.00 +0.004 C ATOM 25 C LIG 1 1.847 2.396 -2.653 0.00 0.00 +0.002 C ATOM 26 C LIG 1 2.145 2.712 -1.179 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 4.857 0.231 1.192 0.00 0.00 +0.048 C ATOM 28 C LIG 1 3.396 -0.214 0.919 0.00 0.00 +0.094 C ATOM 29 N LIG 1 3.351 0.790 -0.178 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 4.375 1.573 0.571 0.00 0.00 +0.094 C BRANCH 27 35 ATOM 31 C LIG 1 8.318 -1.786 -0.784 0.00 0.00 +0.053 A ATOM 32 C LIG 1 8.534 -0.817 0.194 0.00 0.00 +0.039 A ATOM 33 C LIG 1 7.444 -0.187 0.807 0.00 0.00 +0.046 A ATOM 34 CL LIG 1 7.795 1.023 1.995 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 6.103 -0.499 0.482 0.00 0.00 -0.023 A ATOM 36 C LIG 1 5.931 -1.478 -0.521 0.00 0.00 +0.006 A ATOM 37 C LIG 1 7.012 -2.115 -1.143 0.00 0.00 +0.019 A BRANCH 31 39 ATOM 38 N LIG 1 10.327 -2.958 -1.930 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 9.427 -2.434 -1.418 0.00 0.00 +0.099 C ENDBRANCH 31 39 ENDBRANCH 27 35 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6