REMARK Name = BDB023473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.540 -1.109 0.982 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.740 0.299 1.306 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.560 1.011 1.335 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.401 2.200 1.533 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.473 0.060 1.077 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.891 0.292 1.036 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.752 -0.791 0.770 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.174 -2.076 0.588 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.212 -2.286 0.633 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.032 -1.198 0.877 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.211 -1.498 -0.348 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.237 -2.461 -0.394 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.866 -2.789 -1.599 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.480 -2.159 -2.777 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.267 -2.551 -4.256 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.465 -1.208 -2.765 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.835 -0.881 -1.561 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.510 -1.719 3.342 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.041 -1.932 2.042 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.278 -0.585 0.729 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.782 -0.274 2.145 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.895 -1.820 0.327 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.695 -1.942 -0.617 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.679 0.541 -0.297 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.079 1.034 -0.282 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 5.194 2.200 -1.202 0.00 0.00 +0.180 C ATOM 27 C LIG 1 6.626 2.728 -1.360 0.00 0.00 +0.227 C ATOM 28 O LIG 1 6.868 3.896 -1.660 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 7.649 1.818 -1.278 0.00 0.00 -0.313 N ATOM 30 H LIG 1 8.568 2.243 -1.324 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 7.485 0.586 -0.543 0.00 0.00 +0.119 C ATOM 32 C LIG 1 6.067 0.009 -0.656 0.00 0.00 +0.103 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.049 0.887 1.547 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.763 1.331 0.289 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.879 0.641 -0.066 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.488 0.997 -1.224 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.046 2.022 -2.044 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.868 2.405 -3.500 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.919 2.735 -1.658 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.267 2.387 -0.476 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8