REMARK Name = BDB022463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.237 2.528 -2.376 0.00 0.00 +0.125 A ATOM 2 N LIG 1 -2.637 1.349 -1.874 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 -1.687 0.445 -1.525 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.315 0.640 -1.659 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.071 1.871 -2.197 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.891 2.820 -2.557 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.668 -0.379 -1.258 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.806 -0.031 -0.506 0.00 0.00 +0.013 A ATOM 9 C LIG 1 2.771 -0.982 -0.128 0.00 0.00 -0.035 A ATOM 10 C LIG 1 2.579 -2.315 -0.513 0.00 0.00 +0.004 A ATOM 11 C LIG 1 1.455 -2.686 -1.250 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.510 -1.726 -1.618 0.00 0.00 +0.008 A BRANCH 9 13 ATOM 13 C LIG 1 4.009 -0.596 0.684 0.00 0.00 +0.102 C ATOM 14 C LIG 1 3.618 0.056 2.014 0.00 0.00 +0.022 C BRANCH 13 15 ATOM 15 C LIG 1 4.969 0.323 -0.084 0.00 0.00 +0.225 C ATOM 16 N LIG 1 6.308 0.349 0.174 0.00 0.00 -0.268 N ATOM 17 H LIG 1 6.805 1.009 -0.407 0.00 0.00 +0.156 HD ATOM 18 O LIG 1 4.569 1.116 -0.947 0.00 0.00 -0.275 OA BRANCH 16 19 ATOM 19 C LIG 1 7.068 -0.366 1.069 0.00 0.00 +0.147 A ATOM 20 N LIG 1 6.615 -1.278 1.929 0.00 0.00 -0.158 NA ATOM 21 N LIG 1 7.707 -1.694 2.590 0.00 0.00 -0.280 N ATOM 22 H LIG 1 7.597 -2.399 3.311 0.00 0.00 +0.189 HD ATOM 23 C LIG 1 8.852 -1.082 2.179 0.00 0.00 +0.041 A ATOM 24 C LIG 1 8.472 -0.209 1.189 0.00 0.00 +0.068 A BRANCH 23 25 ATOM 25 C LIG 1 10.268 -1.349 2.745 0.00 0.00 +0.037 C ATOM 26 C LIG 1 11.213 -0.196 2.951 0.00 0.00 +0.010 C ATOM 27 C LIG 1 11.473 -1.193 1.858 0.00 0.00 +0.010 C ENDBRANCH 23 25 ENDBRANCH 16 19 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 4 7 BRANCH 1 29 ATOM 28 C LIG 1 -4.520 3.532 -2.705 0.00 0.00 +0.242 C ATOM 29 N LIG 1 -3.159 3.508 -2.755 0.00 0.00 -0.267 N ATOM 30 H LIG 1 -2.790 4.333 -3.205 0.00 0.00 +0.157 HD ATOM 31 O LIG 1 -5.111 4.474 -3.239 0.00 0.00 -0.270 OA BRANCH 28 33 ATOM 32 C LIG 1 -6.565 2.231 -2.307 0.00 0.00 -0.007 C ATOM 33 C LIG 1 -5.274 2.462 -2.014 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 -7.437 1.172 -1.692 0.00 0.00 +0.112 C BRANCH 34 36 ATOM 35 C LIG 1 -7.585 -0.780 -0.208 0.00 0.00 +0.085 C ATOM 36 N LIG 1 -6.718 0.093 -1.014 0.00 0.00 -0.291 NA ATOM 37 C LIG 1 -6.002 -0.805 -1.939 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -5.859 -2.127 -1.188 0.00 0.00 +0.182 C ATOM 39 F LIG 1 -4.560 -2.378 -0.885 0.00 0.00 -0.244 F ATOM 40 C LIG 1 -6.654 -1.954 0.095 0.00 0.00 +0.059 C BRANCH 35 41 ATOM 41 C LIG 1 -8.217 -0.168 1.064 0.00 0.00 +0.178 C BRANCH 41 43 ATOM 42 C LIG 1 -6.290 0.616 2.252 0.00 0.00 +0.194 C ATOM 43 O LIG 1 -7.532 0.941 1.648 0.00 0.00 -0.381 OA ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 28 33 ENDBRANCH 1 29 TORSDOF 11