REMARK Name = BDB012581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.790 -0.294 0.193 0.00 0.00 +0.058 A ATOM 2 N LIG 1 1.916 0.738 -0.139 0.00 0.00 -0.344 N ATOM 3 C LIG 1 2.281 2.116 -0.379 0.00 0.00 +0.149 C ATOM 4 C LIG 1 0.663 0.219 -0.197 0.00 0.00 +0.057 A ATOM 5 C LIG 1 -0.696 0.725 -0.477 0.00 0.00 +0.159 C ATOM 6 N LIG 1 -1.474 -0.561 -0.390 0.00 0.00 -0.253 N ATOM 7 C LIG 1 -0.625 -1.665 -0.059 0.00 0.00 +0.254 C ATOM 8 O LIG 1 -0.898 -2.844 0.090 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.701 -1.119 0.051 0.00 0.00 +0.064 A ATOM 10 C LIG 1 2.027 -1.455 0.310 0.00 0.00 -0.006 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.841 -0.638 -0.673 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.542 0.404 -1.172 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.903 0.276 -1.430 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.622 -0.883 -1.215 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.876 -0.694 -1.562 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -7.000 0.601 -2.008 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.929 -2.014 -0.683 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -5.624 -3.320 -0.396 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.820 1.180 -1.925 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.500 2.577 -2.291 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.603 -1.874 -0.430 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -1.137 1.783 0.524 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.399 1.464 1.869 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.794 2.454 2.773 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.924 3.771 2.344 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.407 4.990 3.456 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.661 4.110 1.019 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.267 3.121 0.114 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 5.127 -0.206 -0.728 0.00 0.00 +0.224 A ATOM 30 C LIG 1 4.234 -0.115 0.345 0.00 0.00 +0.060 A ATOM 31 C LIG 1 4.766 0.158 1.608 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.139 0.327 1.757 0.00 0.00 +0.021 A ATOM 33 C LIG 1 6.939 0.223 0.631 0.00 0.00 +0.114 A ATOM 34 N LIG 1 6.466 -0.033 -0.607 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 5.588 -0.664 -2.980 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.597 -0.446 -1.983 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 10 37 ATOM 37 C LIG 1 2.573 -2.869 0.609 0.00 0.00 +0.022 C ATOM 38 C LIG 1 3.206 -3.148 1.948 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.874 -3.748 1.613 0.00 0.00 +0.009 C ENDBRANCH 10 37 TORSDOF 5