REMARK Name = BDB064115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.974 1.930 -0.173 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.862 1.094 -1.069 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.700 0.966 -1.826 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.258 -0.306 -2.413 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -0.975 -0.770 -1.708 0.00 0.00 +0.151 A ATOM 6 N LIG 1 -1.569 -1.938 -1.801 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 -2.690 -1.901 -1.001 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 -2.752 -0.721 -0.413 0.00 0.00 +0.200 A ATOM 9 N LIG 1 -1.701 0.031 -0.857 0.00 0.00 -0.306 N ATOM 10 C LIG 1 -1.355 1.408 -0.566 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -0.371 1.939 -1.607 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 3.013 0.203 -1.321 0.00 0.00 +0.072 A ATOM 13 C LIG 1 3.483 -0.034 -2.611 0.00 0.00 +0.135 A ATOM 14 F LIG 1 2.879 0.509 -3.676 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.591 -0.849 -2.818 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.254 -1.413 -1.725 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.822 -1.152 -0.415 0.00 0.00 -0.041 A ATOM 18 C LIG 1 3.689 -0.346 -0.223 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 5.542 -1.752 0.773 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 7.043 -1.492 0.764 0.00 0.00 +0.074 A ATOM 21 C LIG 1 7.574 -0.166 1.175 0.00 0.00 +0.011 A ATOM 22 C LIG 1 8.956 0.008 1.126 0.00 0.00 +0.050 A ATOM 23 C LIG 1 9.537 1.228 1.493 0.00 0.00 +0.014 A ATOM 24 C LIG 1 8.727 2.283 1.911 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.344 2.116 1.963 0.00 0.00 +0.001 A ATOM 26 C LIG 1 9.806 -1.109 0.685 0.00 0.00 +0.272 A ATOM 27 O LIG 1 11.026 -1.002 0.628 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 9.152 -2.268 0.345 0.00 0.00 -0.242 N ATOM 29 H LIG 1 9.724 -3.050 0.041 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 6.765 0.896 1.597 0.00 0.00 +0.010 A ATOM 31 N LIG 1 7.809 -2.470 0.375 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 -3.777 -0.338 0.509 0.00 0.00 +0.172 A ATOM 33 O LIG 1 -5.023 -0.916 0.484 0.00 0.00 -0.455 OA ATOM 34 C LIG 1 -5.775 -0.360 1.473 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -5.032 0.576 2.155 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -3.753 0.585 1.545 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 -7.174 -0.856 1.607 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 N LIG 1 -8.167 0.169 1.240 0.00 0.00 -0.291 NA ATOM 39 C LIG 1 -8.069 0.515 -0.200 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -9.387 1.088 -0.742 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -10.466 0.144 -0.689 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -10.322 -0.816 0.366 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -9.541 -0.268 1.571 0.00 0.00 +0.113 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 6