REMARK Name = BDB020021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.617 0.083 -0.796 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.245 1.345 -0.314 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.084 1.599 0.043 0.00 0.00 -0.013 A ATOM 4 C LIG 1 2.046 0.588 -0.096 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.697 -0.681 -0.586 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.360 -0.917 -0.939 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.473 2.903 0.541 0.00 0.00 +0.032 A ATOM 8 C LIG 1 1.316 4.211 -0.009 0.00 0.00 +0.173 A ATOM 9 N LIG 1 1.833 5.143 0.822 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 2.335 4.436 1.848 0.00 0.00 -0.273 N ATOM 11 C LIG 1 3.014 5.126 2.921 0.00 0.00 +0.172 C ATOM 12 C LIG 1 2.140 3.094 1.733 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 0.682 4.559 -1.329 0.00 0.00 +0.437 C ATOM 14 F LIG 1 1.172 3.795 -2.344 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.665 4.347 -1.308 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.864 5.854 -1.699 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 -3.006 0.572 -0.717 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -2.782 1.177 0.056 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -2.014 -0.231 -1.228 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.195 -1.168 -1.997 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -4.422 0.498 -1.044 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 -5.789 -4.254 -2.213 0.00 0.00 +0.047 C ATOM 23 C LIG 1 -5.718 -3.125 -1.233 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -6.291 -3.248 0.034 0.00 0.00 +0.126 A ATOM 25 F LIG 1 -6.899 -4.391 0.387 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -6.242 -2.206 0.952 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -5.625 -1.004 0.600 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -5.067 -0.829 -0.680 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -5.119 -1.906 -1.585 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 -4.803 0.996 -2.421 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -3.931 0.963 -3.658 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -4.191 2.271 -2.968 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 2.742 -1.758 -0.787 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 3.498 -2.013 0.421 0.00 0.00 -0.313 N ATOM 35 C LIG 1 4.771 -1.495 0.722 0.00 0.00 +0.204 A ATOM 36 N LIG 1 5.505 -0.690 0.039 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 5.044 -0.451 -0.837 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 5.058 -2.041 1.978 0.00 0.00 -0.314 N ATOM 39 C LIG 1 3.981 -2.761 2.457 0.00 0.00 +0.107 A ATOM 40 C LIG 1 3.039 -2.766 1.503 0.00 0.00 +0.107 A BRANCH 38 41 ATOM 41 C LIG 1 6.137 -1.561 2.825 0.00 0.00 +0.090 C ATOM 42 C LIG 1 7.579 -1.815 2.469 0.00 0.00 +0.027 C ATOM 43 C LIG 1 6.975 -2.493 3.663 0.00 0.00 +0.027 C ENDBRANCH 38 41 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9