REMARK Name = BDB056217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.623 1.204 -1.273 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.245 1.490 -0.646 0.00 0.00 +0.034 C ATOM 3 C LIG 1 0.664 0.242 -0.492 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.243 -0.998 -0.234 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -1.209 -1.278 -1.310 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -2.029 -1.722 -0.891 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.601 -0.098 -2.075 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.718 0.558 0.503 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 2.909 1.357 0.060 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.711 2.792 0.589 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.135 1.435 -1.469 0.00 0.00 +0.029 C ATOM 12 C LIG 1 4.250 0.815 0.678 0.00 0.00 +0.135 C ATOM 13 N LIG 1 4.351 -0.638 0.570 0.00 0.00 -0.267 N ATOM 14 C LIG 1 3.211 -1.389 0.885 0.00 0.00 +0.234 C ATOM 15 O LIG 1 3.086 -2.600 0.724 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 2.080 -0.523 1.441 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 5.594 -1.247 0.241 0.00 0.00 +0.055 A ATOM 18 C LIG 1 6.175 -2.276 1.009 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 5.565 -2.753 2.559 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.382 -2.863 0.606 0.00 0.00 +0.022 A ATOM 21 C LIG 1 8.028 -2.427 -0.550 0.00 0.00 +0.002 A ATOM 22 C LIG 1 7.479 -1.391 -1.299 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.275 -0.802 -0.903 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -4.014 1.219 -0.799 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -4.088 1.145 -1.804 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.752 1.182 -0.240 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -2.551 1.131 0.969 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -5.248 0.949 -0.068 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 C LIG 1 -5.393 -0.541 0.176 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -6.104 -1.328 -0.739 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -6.669 -0.757 -1.814 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -6.236 -2.705 -0.574 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -5.642 -3.328 0.520 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.917 -2.569 1.438 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.791 -1.187 1.266 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 37 ATOM 36 C LIG 1 -5.501 3.311 0.863 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -5.473 1.821 1.185 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 6