REMARK Name = BDB021043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.267 6.340 -0.222 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.103 4.915 -0.064 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.406 4.358 -0.848 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.963 4.435 0.534 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.891 3.049 0.598 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.677 2.518 1.216 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.561 1.050 1.005 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.576 0.285 0.482 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.141 -1.012 0.383 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.913 -1.114 0.852 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.850 0.835 0.067 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.540 0.150 1.237 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.084 2.201 0.701 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.083 5.174 0.964 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.770 0.456 1.784 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.962 0.127 1.080 0.00 0.00 +0.010 A ATOM 17 C LIG 1 3.208 0.456 1.646 0.00 0.00 -0.013 A ATOM 18 C LIG 1 4.386 0.148 0.947 0.00 0.00 +0.052 A ATOM 19 C LIG 1 4.339 -0.468 -0.304 0.00 0.00 +0.122 A ATOM 20 N LIG 1 3.156 -0.807 -0.849 0.00 0.00 -0.240 NA ATOM 21 C LIG 1 3.257 1.087 2.900 0.00 0.00 +0.009 A ATOM 22 C LIG 1 2.087 1.395 3.593 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.019 -0.510 -0.167 0.00 0.00 +0.122 A ATOM 24 C LIG 1 0.850 1.081 3.038 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 N LIG 1 5.513 -0.782 -0.986 0.00 0.00 -0.311 N ATOM 26 C LIG 1 5.340 -1.589 -2.206 0.00 0.00 +0.134 C ATOM 27 C LIG 1 6.717 -1.856 -2.834 0.00 0.00 +0.178 C ATOM 28 O LIG 1 7.426 -0.664 -3.216 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.973 0.508 -2.526 0.00 0.00 +0.178 C ATOM 30 C LIG 1 6.567 0.246 -1.065 0.00 0.00 +0.134 C ENDBRANCH 19 25 ENDBRANCH 12 15 BRANCH 9 31 ATOM 31 C LIG 1 -2.955 -2.143 -0.176 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -3.624 -2.936 0.965 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -4.007 -4.369 0.581 0.00 0.00 +0.076 C ATOM 34 C LIG 1 -4.176 -4.525 -0.917 0.00 0.00 +0.249 C ATOM 35 F LIG 1 -4.580 -5.783 -1.214 0.00 0.00 -0.206 F ATOM 36 F LIG 1 -5.173 -3.695 -1.329 0.00 0.00 -0.206 F ATOM 37 C LIG 1 -2.906 -4.197 -1.689 0.00 0.00 +0.076 C ATOM 38 C LIG 1 -2.094 -3.064 -1.053 0.00 0.00 +0.017 C ENDBRANCH 9 31 TORSDOF 3