REMARK Name = BDB054544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.027 2.300 -0.484 0.00 0.00 +0.092 C ATOM 2 C LIG 1 -2.038 1.349 0.250 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -3.092 2.254 0.988 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -3.160 3.694 0.459 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -3.070 3.734 -0.988 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.198 4.683 -1.340 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.798 3.188 -1.491 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.289 0.464 1.278 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -0.662 1.025 2.409 0.00 0.00 +0.047 A ATOM 10 C LIG 1 0.024 0.222 3.320 0.00 0.00 +0.159 A ATOM 11 F LIG 1 0.591 0.791 4.394 0.00 0.00 -0.202 F ATOM 12 C LIG 1 0.108 -1.148 3.129 0.00 0.00 +0.158 A ATOM 13 F LIG 1 0.759 -1.920 4.011 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -0.488 -1.731 2.021 0.00 0.00 +0.041 A ATOM 15 C LIG 1 -1.173 -0.930 1.101 0.00 0.00 +0.009 A ENDBRANCH 2 8 BRANCH 1 19 ATOM 16 C LIG 1 2.169 0.843 -1.661 0.00 0.00 +0.182 A ATOM 17 C LIG 1 1.522 1.659 -0.767 0.00 0.00 +0.088 A ATOM 18 BR LIG 1 2.255 2.606 0.674 0.00 0.00 -0.044 Br ATOM 19 C LIG 1 0.155 1.623 -1.139 0.00 0.00 +0.105 A ATOM 20 N LIG 1 0.001 0.889 -2.252 0.00 0.00 -0.081 NA ATOM 21 O LIG 1 1.254 0.402 -2.570 0.00 0.00 -0.353 OA BRANCH 16 23 ATOM 22 C LIG 1 3.869 -0.986 -1.995 0.00 0.00 -0.035 A ATOM 23 C LIG 1 3.536 0.382 -1.859 0.00 0.00 +0.024 A ATOM 24 C LIG 1 4.563 1.342 -1.908 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.895 0.968 -2.086 0.00 0.00 +0.001 A ATOM 26 C LIG 1 6.223 -0.375 -2.221 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.220 -1.343 -2.177 0.00 0.00 +0.004 A BRANCH 22 28 ATOM 28 C LIG 1 2.843 -2.105 -1.952 0.00 0.00 +0.054 C BRANCH 28 29 ATOM 29 C LIG 1 2.152 -2.319 -0.600 0.00 0.00 +0.109 C BRANCH 29 32 ATOM 30 C LIG 1 4.480 -2.469 2.396 0.00 0.00 +0.109 C ATOM 31 C LIG 1 3.514 -1.862 1.415 0.00 0.00 +0.210 C ATOM 32 N LIG 1 3.071 -2.733 0.446 0.00 0.00 -0.315 N ATOM 33 H LIG 1 3.426 -3.678 0.427 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 3.156 -0.692 1.504 0.00 0.00 -0.276 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 2 35 ATOM 35 O LIG 1 -2.581 0.486 -0.774 0.00 0.00 -0.365 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.979 0.272 -0.933 0.00 0.00 +0.194 C BRANCH 36 37 ATOM 37 C LIG 1 -4.591 -0.660 0.122 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 -4.165 -2.015 -0.102 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -4.722 -2.550 0.497 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -6.120 -0.634 0.051 0.00 0.00 +0.189 C BRANCH 40 41 ATOM 41 O LIG 1 -6.636 -1.528 1.041 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -7.606 -1.516 0.953 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 12