REMARK Name = BDB007222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.521 -0.992 -1.397 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.830 -2.244 -0.851 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.954 -2.796 0.087 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.769 -2.127 0.446 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.842 -2.696 1.470 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.383 -2.333 1.259 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.095 -1.040 0.789 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -2.189 -0.159 0.302 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.544 -3.190 1.549 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.455 -0.892 -0.119 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.337 -0.334 -1.056 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.503 0.988 1.269 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.761 2.276 0.761 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.068 3.337 1.617 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.122 3.123 2.991 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.501 4.428 4.046 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.872 1.858 3.516 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.566 0.796 2.659 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.258 -0.497 0.829 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.622 0.651 0.101 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.918 1.189 0.155 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.905 0.602 0.948 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.558 -0.529 1.690 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.261 -1.063 1.631 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.310 1.201 1.011 0.00 0.00 +0.084 C ATOM 26 C LIG 1 4.441 1.911 2.372 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 5.365 0.180 0.759 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 5.259 -0.343 -0.622 0.00 0.00 +0.086 C ATOM 29 C LIG 1 6.308 -1.421 -0.902 0.00 0.00 +0.034 C ATOM 30 C LIG 1 7.742 -0.887 -0.719 0.00 0.00 +0.058 C ATOM 31 C LIG 1 7.797 -0.356 0.726 0.00 0.00 +0.034 C ATOM 32 C LIG 1 6.723 0.704 0.992 0.00 0.00 +0.086 C BRANCH 30 33 ATOM 33 N LIG 1 8.132 0.132 -1.736 0.00 0.00 -0.305 NA ATOM 34 C LIG 1 8.029 -0.390 -3.106 0.00 0.00 +0.104 C ATOM 35 C LIG 1 9.502 0.618 -1.528 0.00 0.00 +0.104 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 36 ATOM 36 O LIG 1 -6.996 -2.822 -1.275 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -7.255 -4.154 -0.856 0.00 0.00 +0.277 C ENDBRANCH 2 36 BRANCH 1 38 ATOM 38 O LIG 1 -6.347 -0.434 -2.341 0.00 0.00 -0.485 OA BRANCH 38 39 ATOM 39 C LIG 1 -7.097 0.679 -1.824 0.00 0.00 +0.170 C ATOM 40 C LIG 1 -8.475 0.189 -1.380 0.00 0.00 +0.052 C BRANCH 39 42 ATOM 41 C LIG 1 -5.913 2.298 -3.387 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -7.249 1.713 -2.950 0.00 0.00 +0.041 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 9