REMARK Name = BDB009705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.457 -0.346 1.062 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -0.819 0.231 -0.267 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.183 -0.255 -0.822 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.240 -1.774 -0.711 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.105 -2.244 0.741 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.884 -3.776 0.689 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.901 -1.613 1.445 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.488 -2.184 2.459 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.799 1.760 -0.259 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.075 2.457 -1.241 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.067 3.854 -1.261 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.785 4.564 -0.302 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.770 6.284 -0.325 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.514 3.890 0.675 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.525 2.494 0.694 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.454 0.175 -2.261 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.637 -0.231 -3.330 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.918 0.188 -4.632 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.909 -0.327 -5.929 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.006 1.016 -4.891 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.821 1.431 -3.840 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.547 1.013 -2.536 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.832 0.156 1.671 0.00 0.00 +0.164 C BRANCH 23 24 ATOM 24 C LIG 1 2.016 -0.502 0.920 0.00 0.00 +0.255 C ATOM 25 N LIG 1 3.067 0.333 0.419 0.00 0.00 -0.178 N ATOM 26 C LIG 1 3.146 1.801 0.574 0.00 0.00 +0.160 C ATOM 27 O LIG 1 2.017 -1.710 0.694 0.00 0.00 -0.272 OA BRANCH 25 28 ATOM 28 S LIG 1 3.861 -0.200 -1.002 0.00 0.00 +0.050 S ATOM 29 O LIG 1 5.078 0.577 -1.132 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 2.864 -0.164 -2.054 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 C LIG 1 4.354 -1.938 -0.806 0.00 0.00 +0.152 C ATOM 32 C LIG 1 5.791 -2.258 -1.121 0.00 0.00 +0.030 C ATOM 33 C LIG 1 5.338 -2.170 0.312 0.00 0.00 +0.030 C ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 35 ATOM 34 C LIG 1 1.942 0.924 3.854 0.00 0.00 +0.006 C ATOM 35 C LIG 1 0.957 -0.034 3.198 0.00 0.00 +0.029 C ENDBRANCH 23 35 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.386 -1.984 1.574 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.388 -0.747 2.443 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.989 0.276 2.152 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.668 -0.860 3.578 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.105 -1.665 3.635 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10