REMARK Name = BDB010179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.691 -1.115 0.235 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.348 -1.139 -0.136 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.458 -2.201 0.236 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.731 -2.065 -0.224 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.736 -0.947 -0.911 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.041 -3.259 0.951 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.270 -3.171 1.243 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.498 -0.330 -0.866 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.130 -2.184 0.923 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.767 -0.413 -1.628 0.00 0.00 -0.294 N ATOM 11 C LIG 1 4.107 -0.360 -0.980 0.00 0.00 +0.106 C ATOM 12 C LIG 1 4.787 -1.743 -0.961 0.00 0.00 +0.027 C ATOM 13 C LIG 1 4.876 -2.317 -2.376 0.00 0.00 +0.004 C ATOM 14 C LIG 1 3.514 -2.308 -3.067 0.00 0.00 +0.019 C ATOM 15 C LIG 1 2.864 -0.923 -3.014 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 4.082 0.384 0.350 0.00 0.00 -0.027 A ATOM 17 C LIG 1 3.901 -0.271 1.578 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.888 0.446 2.777 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.052 1.829 2.767 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.220 2.498 1.558 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.228 1.783 0.359 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.543 -0.071 -0.088 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.077 0.823 0.023 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -3.979 0.136 1.931 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -3.924 -0.013 0.412 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -4.807 -1.166 -0.068 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.342 -0.915 -0.048 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.420 -1.734 -1.352 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.955 -1.331 -1.607 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -1.809 -4.335 2.031 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -2.957 -4.473 2.417 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -0.829 -5.252 2.275 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 0.021 -4.947 1.877 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.152 0.910 -1.546 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.082 2.088 -0.623 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.940 3.117 -1.045 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -1.176 4.232 -0.236 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.553 4.350 1.013 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.320 3.335 1.427 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.555 2.221 0.618 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.781 5.555 1.891 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -1.086 5.218 3.175 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.800 6.353 1.464 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.316 6.359 1.966 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10