REMARK Name = BDB041223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.593 0.838 0.508 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.309 1.780 0.249 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.514 1.970 1.437 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.986 0.870 0.754 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.746 -0.181 0.392 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.050 -0.123 0.699 0.00 0.00 +0.184 A ATOM 7 N LIG 1 -4.662 0.887 1.332 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.869 1.914 1.693 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.869 -1.249 0.314 0.00 0.00 +0.148 A ATOM 10 N LIG 1 -4.758 -1.913 -0.882 0.00 0.00 -0.254 N ATOM 11 N LIG 1 -5.614 -2.946 -1.031 0.00 0.00 -0.175 NA ATOM 12 C LIG 1 -6.317 -2.926 0.102 0.00 0.00 +0.180 A ATOM 13 C LIG 1 -5.902 -1.895 0.968 0.00 0.00 +0.168 A BRANCH 10 14 ATOM 14 C LIG 1 -3.826 -1.560 -1.985 0.00 0.00 +0.108 C ATOM 15 C LIG 1 -4.249 -1.583 -3.436 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -3.958 -0.273 -2.768 0.00 0.00 +0.029 C ENDBRANCH 10 14 BRANCH 13 17 ATOM 17 O LIG 1 -6.326 -1.540 2.203 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -7.427 -2.299 2.683 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 6 9 BRANCH 3 20 ATOM 19 C LIG 1 -2.188 4.020 2.588 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.665 2.995 1.752 0.00 0.00 -0.490 OA ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.152 -0.190 -0.428 0.00 0.00 +0.106 C BRANCH 21 22 ATOM 22 C LIG 1 1.378 -0.207 -0.562 0.00 0.00 +0.009 C ATOM 23 C LIG 1 2.078 -0.593 0.758 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.476 0.018 0.886 0.00 0.00 +0.108 C ATOM 25 N LIG 1 4.109 0.044 -0.437 0.00 0.00 -0.301 N ATOM 26 C LIG 1 3.465 0.983 -1.377 0.00 0.00 +0.108 C ATOM 27 C LIG 1 1.955 1.099 -1.122 0.00 0.00 +0.024 C BRANCH 25 28 ATOM 28 C LIG 1 5.470 0.056 -0.464 0.00 0.00 +0.198 A ATOM 29 N LIG 1 6.219 -1.045 -0.116 0.00 0.00 -0.321 N ATOM 30 C LIG 1 5.727 -2.355 0.234 0.00 0.00 +0.151 C ATOM 31 C LIG 1 7.542 -0.717 -0.245 0.00 0.00 +0.120 A ATOM 32 C LIG 1 7.559 0.583 -0.721 0.00 0.00 +0.163 A ATOM 33 N LIG 1 6.254 1.030 -0.869 0.00 0.00 -0.210 NA BRANCH 32 34 ATOM 34 C LIG 1 8.740 1.440 -1.062 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.918 0.779 -0.875 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.733 1.845 -2.360 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.806 2.561 -0.295 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9