REMARK Name = BDB042001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.403 -1.281 -0.289 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.802 0.035 -0.829 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.117 0.551 -0.206 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.293 -0.289 -0.554 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.874 -1.706 -0.703 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.585 -2.092 0.058 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.494 -1.994 -1.210 0.00 0.00 +0.119 C BRANCH 7 15 ATOM 8 N LIG 1 5.929 0.541 -0.292 0.00 0.00 -0.282 N ATOM 9 C LIG 1 4.974 -0.178 0.406 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.004 -0.541 1.565 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.894 -0.481 -0.539 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.271 -0.007 -1.793 0.00 0.00 -0.018 A ATOM 13 C LIG 1 3.432 -0.167 -2.880 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.205 -0.813 -2.678 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.825 -1.294 -1.403 0.00 0.00 -0.033 A ATOM 16 C LIG 1 2.693 -1.125 -0.312 0.00 0.00 +0.018 A ATOM 17 C LIG 1 5.623 0.616 -1.714 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 8.500 -0.347 3.983 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.097 0.047 2.890 0.00 0.00 +0.219 C ATOM 20 N LIG 1 8.473 -0.595 1.740 0.00 0.00 -0.255 N ATOM 21 H LIG 1 9.028 -1.428 1.872 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 8.101 -0.323 0.448 0.00 0.00 +0.240 C ATOM 23 O LIG 1 8.416 -1.083 -0.469 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 7.242 0.920 0.216 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.241 1.889 1.396 0.00 0.00 +0.041 C ATOM 26 C LIG 1 7.165 1.224 2.758 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.393 -0.123 0.441 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -5.671 -0.898 0.075 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -6.429 -1.508 1.093 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -7.603 -2.199 0.787 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -8.028 -2.279 -0.532 0.00 0.00 +0.123 A ATOM 32 F LIG 1 -9.154 -2.943 -0.823 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -7.305 -1.679 -1.555 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -6.131 -0.986 -1.252 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.759 1.346 0.708 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -4.788 1.831 2.029 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.131 3.159 2.289 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -5.449 4.006 1.234 0.00 0.00 +0.123 A ATOM 39 F LIG 1 -5.777 5.280 1.487 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.431 3.552 -0.078 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -5.089 2.225 -0.341 0.00 0.00 +0.008 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6