REMARK Name = BDB045309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.047 -0.371 0.891 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.790 -0.135 -0.321 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.169 -0.847 -0.339 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -2.021 -2.252 0.244 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.494 -2.201 1.684 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.301 -3.655 2.169 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.137 -1.488 1.711 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.713 -1.844 2.530 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.785 -0.889 -1.734 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -3.939 -0.138 -2.008 0.00 0.00 +0.145 A ATOM 11 F LIG 1 -4.489 0.599 -1.030 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -4.515 -0.136 -3.279 0.00 0.00 +0.076 A ATOM 13 CL LIG 1 -5.927 0.794 -3.603 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -3.942 -0.887 -4.304 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.793 -1.636 -4.053 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.216 -1.636 -2.780 0.00 0.00 +0.007 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.981 1.358 -0.607 0.00 0.00 -0.026 A ATOM 18 C LIG 1 -1.565 2.214 0.341 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -1.733 3.572 0.062 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.320 4.084 -1.166 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -1.521 5.758 -1.505 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.742 3.250 -2.119 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.573 1.892 -1.842 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.361 0.340 0.938 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.455 1.320 2.106 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.899 0.903 3.491 0.00 0.00 +0.006 C ATOM 27 C LIG 1 0.492 1.378 3.273 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.624 -0.532 0.801 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.242 -0.660 -0.880 0.00 0.00 -0.024 S ATOM 30 O LIG 1 2.146 -0.415 -1.801 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 3.954 -1.924 -0.968 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 4.929 0.643 -2.586 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.482 0.672 -1.113 0.00 0.00 +0.080 C ATOM 34 C LIG 1 5.707 0.428 -0.221 0.00 0.00 +0.035 C ATOM 35 C LIG 1 3.875 2.043 -0.805 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -2.397 -1.445 2.683 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.795 -1.988 2.766 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.678 -1.824 1.942 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.008 -2.726 3.869 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.943 -3.013 3.794 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10