REMARK Name = BDB014119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.562 -0.379 -0.838 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.133 0.445 0.222 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.531 0.122 -0.099 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.665 -0.750 -1.132 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -3.030 -0.936 -1.280 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -3.722 -0.203 -0.389 0.00 0.00 -0.175 NA ATOM 7 N LIG 1 -2.770 0.439 0.330 0.00 0.00 -0.262 N ATOM 8 C LIG 1 -0.379 -1.106 -1.639 0.00 0.00 +0.255 C ATOM 9 O LIG 1 -0.197 -1.860 -2.579 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 4.524 -2.266 -3.199 0.00 0.00 +0.047 C ATOM 11 C LIG 1 3.941 -1.289 -2.209 0.00 0.00 -0.004 A ATOM 12 C LIG 1 4.754 -0.368 -1.480 0.00 0.00 +0.164 A ATOM 13 N LIG 1 4.133 0.477 -0.582 0.00 0.00 -0.285 N ATOM 14 C LIG 1 5.151 1.223 -0.028 0.00 0.00 +0.135 A ATOM 15 N LIG 1 6.298 0.860 -0.565 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 4.958 2.260 1.008 0.00 0.00 +0.088 C ATOM 17 C LIG 1 2.759 0.495 -0.358 0.00 0.00 +0.118 A ATOM 18 C LIG 1 1.947 -0.352 -1.028 0.00 0.00 +0.055 A ATOM 19 N LIG 1 6.049 -0.139 -1.475 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 2.605 -1.266 -1.976 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.242 0.071 1.645 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.456 1.085 2.597 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.793 0.766 3.915 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.916 -0.568 4.296 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.331 -0.958 5.918 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.700 -1.586 3.372 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.361 -1.269 2.054 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 5 28 ATOM 28 C LIG 1 -3.697 -1.843 -2.341 0.00 0.00 +0.040 C ATOM 29 C LIG 1 -3.479 -3.333 -2.275 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -4.821 -2.759 -1.928 0.00 0.00 +0.010 C ENDBRANCH 5 28 BRANCH 7 31 ATOM 31 C LIG 1 -3.170 1.334 1.390 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C LIG 1 -3.307 2.777 0.927 0.00 0.00 +0.239 C BRANCH 32 33 ATOM 33 C LIG 1 -4.585 3.005 0.111 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -4.760 4.346 -0.041 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -4.511 2.481 -1.125 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -5.683 2.531 0.731 0.00 0.00 -0.168 F ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 O LIG 1 -3.228 3.634 2.092 0.00 0.00 -0.381 OA ATOM 38 H LIG 1 -3.627 4.494 1.849 0.00 0.00 +0.210 HD ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 7