REMARK Name = BDB013322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.226 -0.108 -0.681 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.808 -0.311 0.368 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.964 0.727 0.379 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.437 2.115 0.011 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.734 2.108 -1.354 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -0.185 3.530 -1.615 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.439 1.127 -1.295 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.494 1.389 -1.876 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.396 -1.725 0.301 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.530 -2.487 1.474 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.084 -3.768 1.432 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.511 -4.299 0.217 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.192 -5.875 0.165 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.389 -3.558 -0.957 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.837 -2.276 -0.915 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.700 0.772 1.717 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.058 0.415 1.774 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.742 0.436 2.991 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.403 -0.015 3.045 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.092 0.814 4.164 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.748 1.176 4.121 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.055 1.154 2.907 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.410 -1.021 -0.626 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 2.395 -2.881 -2.069 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.867 -1.449 -2.037 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.508 -0.397 0.268 0.00 0.00 +0.328 C ATOM 27 O LIG 1 2.266 0.354 1.208 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.742 -0.854 -0.066 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.927 -0.385 0.623 0.00 0.00 +0.105 C ATOM 30 C LIG 1 4.904 -0.769 2.106 0.00 0.00 +0.055 C ATOM 31 C LIG 1 5.120 1.122 0.423 0.00 0.00 +0.055 C ATOM 32 C LIG 1 6.089 -1.126 -0.057 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.603 1.656 -2.554 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 -2.846 2.444 -2.744 0.00 0.00 +0.150 A ATOM 35 N LIG 1 -3.030 3.355 -3.746 0.00 0.00 -0.243 N ATOM 36 H LIG 1 -2.406 3.654 -4.487 0.00 0.00 +0.192 HD ATOM 37 N LIG 1 -4.258 3.880 -3.664 0.00 0.00 -0.047 NA ATOM 38 N LIG 1 -4.818 3.290 -2.616 0.00 0.00 -0.023 NA ATOM 39 N LIG 1 -3.955 2.391 -2.036 0.00 0.00 -0.114 NA ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9