REMARK Name = BDB041059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.830 0.569 0.219 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.744 -0.335 0.097 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.412 0.434 0.221 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.927 0.397 0.303 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.435 -0.330 -0.914 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.057 -1.515 -0.497 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.653 -2.390 -1.380 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.619 -2.047 -2.732 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.007 -0.858 -3.171 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.346 -3.097 -3.888 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.995 -1.638 0.888 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -3.409 -2.377 1.437 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.409 0.015 -2.258 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.274 1.856 0.365 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -1.123 2.670 0.436 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.011 3.877 0.554 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.377 -0.525 1.476 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.243 -0.349 2.677 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.018 1.770 0.314 0.00 0.00 +0.061 A ATOM 20 C LIG 1 1.337 1.863 0.244 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -3.606 2.395 0.266 0.00 0.00 +0.075 A ATOM 22 C LIG 1 -4.772 1.653 0.517 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -4.723 0.389 0.943 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -6.054 2.198 0.388 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -6.215 3.520 -0.004 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -5.085 4.284 -0.261 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 -5.266 5.920 -0.763 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -3.803 3.733 -0.128 0.00 0.00 +0.046 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.922 -0.084 0.243 0.00 0.00 +0.218 A ATOM 30 N LIG 1 5.411 0.828 -0.607 0.00 0.00 -0.219 NA ATOM 31 C LIG 1 4.072 1.004 -0.568 0.00 0.00 +0.144 A ATOM 32 C LIG 1 3.221 0.291 0.272 0.00 0.00 +0.107 A ATOM 33 C LIG 1 3.782 -0.619 1.176 0.00 0.00 +0.150 A ATOM 34 C LIG 1 5.162 -0.818 1.142 0.00 0.00 +0.115 A BRANCH 29 36 ATOM 35 C LIG 1 8.003 0.473 -0.672 0.00 0.00 +0.279 C ATOM 36 O LIG 1 7.282 -0.325 0.262 0.00 0.00 -0.480 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 O LIG 1 2.944 -1.210 2.082 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 3.520 -2.052 3.073 0.00 0.00 +0.277 C ENDBRANCH 33 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 0.973 -1.811 -0.175 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.332 -2.722 0.867 0.00 0.00 +0.014 C ATOM 41 C LIG 1 0.564 -2.205 -1.593 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 5