REMARK Name = BDB017954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.854 -0.831 -0.323 0.00 0.00 +0.195 C ATOM 2 N LIG 1 2.175 0.220 0.664 0.00 0.00 -0.257 N ATOM 3 C LIG 1 1.059 0.869 1.145 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.985 1.762 1.967 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.102 0.272 0.496 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.440 0.592 0.695 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.420 -0.160 0.031 0.00 0.00 -0.012 A ATOM 8 C LIG 1 -1.974 -1.206 -0.818 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.616 -1.498 -0.986 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.277 -2.532 -1.764 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.340 -0.741 -0.345 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.396 -2.183 0.183 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.747 -2.885 1.221 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.250 -4.098 1.705 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.423 -4.623 1.175 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.043 -6.111 1.773 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 4.101 -3.940 0.172 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.595 -2.730 -0.314 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 19 ATOM 19 O LIG 1 2.426 -0.358 -1.550 0.00 0.00 -0.348 OA BRANCH 19 21 ATOM 20 C LIG 1 1.395 -0.319 -3.717 0.00 0.00 +0.034 C ATOM 21 C LIG 1 2.201 -1.134 -2.724 0.00 0.00 +0.160 C ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 3.529 0.598 1.044 0.00 0.00 +0.147 C BRANCH 22 23 ATOM 23 C LIG 1 4.073 1.769 0.250 0.00 0.00 -0.016 A ATOM 24 C LIG 1 5.027 1.629 -0.773 0.00 0.00 +0.065 A ATOM 25 C LIG 1 5.500 2.743 -1.485 0.00 0.00 +0.035 A ATOM 26 C LIG 1 5.012 4.010 -1.186 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 5.583 5.375 -2.062 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 4.066 4.177 -0.182 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.606 3.067 0.532 0.00 0.00 +0.007 A BRANCH 24 30 ATOM 30 C LIG 1 5.600 0.317 -1.127 0.00 0.00 +0.337 C ATOM 31 O LIG 1 6.226 -0.383 -0.354 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 5.345 -0.005 -2.412 0.00 0.00 -0.477 OA ATOM 33 H LIG 1 4.691 0.590 -2.832 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 7 34 ATOM 34 C LIG 1 -3.931 0.137 0.151 0.00 0.00 +0.094 C BRANCH 34 35 ATOM 35 C LIG 1 -4.361 0.884 1.471 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -5.845 1.317 1.525 0.00 0.00 +0.035 C ATOM 37 C LIG 1 -6.789 0.195 1.928 0.00 0.00 +0.160 C ATOM 38 O LIG 1 -6.409 -0.330 3.197 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -5.116 -0.920 3.161 0.00 0.00 +0.160 C ATOM 40 C LIG 1 -4.049 0.099 2.771 0.00 0.00 +0.035 C ENDBRANCH 34 35 BRANCH 34 41 ATOM 41 C LIG 1 -4.375 0.877 -1.143 0.00 0.00 +0.036 C ATOM 42 C LIG 1 -3.867 2.305 -1.294 0.00 0.00 +0.007 C ENDBRANCH 34 41 BRANCH 34 43 ATOM 43 O LIG 1 -4.626 -1.119 0.122 0.00 0.00 -0.384 OA ATOM 44 H LIG 1 -4.080 -1.780 0.579 0.00 0.00 +0.211 HD ENDBRANCH 34 43 ENDBRANCH 7 34 TORSDOF 11