REMARK Name = BDB022309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.385 -1.364 0.231 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.816 -1.188 -0.140 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.616 -2.307 -0.433 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.956 -2.107 -0.799 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.508 -0.823 -0.854 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.741 0.298 -0.546 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -2.060 -3.616 -0.335 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.878 -4.784 -0.624 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -0.752 -3.819 0.067 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -0.231 -4.924 0.219 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.402 0.097 -0.185 0.00 0.00 +0.035 A ATOM 12 C LIG 1 0.072 -2.620 0.323 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.363 -0.197 0.415 0.00 0.00 -0.330 N ATOM 14 H LIG 1 0.313 0.340 -0.457 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 1.733 -0.065 0.974 0.00 0.00 +0.103 C ATOM 16 C LIG 1 2.020 1.444 1.094 0.00 0.00 +0.041 C ATOM 17 C LIG 1 1.790 -0.680 2.381 0.00 0.00 +0.041 C BRANCH 15 20 ATOM 18 N LIG 1 4.049 -0.870 0.520 0.00 0.00 -0.309 N ATOM 19 H LIG 1 4.276 -0.498 1.431 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 2.793 -0.652 -0.009 0.00 0.00 +0.236 C ATOM 21 O LIG 1 2.546 -0.844 -1.200 0.00 0.00 -0.273 OA BRANCH 18 22 ATOM 22 C LIG 1 5.164 -1.239 -0.321 0.00 0.00 +0.142 C BRANCH 22 27 ATOM 23 C LIG 1 8.438 2.568 -0.383 0.00 0.00 +0.172 C ATOM 24 N LIG 1 7.348 1.668 -0.668 0.00 0.00 -0.274 N ATOM 25 N LIG 1 6.526 1.931 -1.698 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 5.665 0.912 -1.685 0.00 0.00 +0.139 A ATOM 27 C LIG 1 5.921 -0.004 -0.638 0.00 0.00 +0.007 A ATOM 28 C LIG 1 7.024 0.526 0.005 0.00 0.00 +0.113 A ENDBRANCH 22 27 ENDBRANCH 18 22 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -4.262 1.606 -0.527 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.553 2.315 -0.707 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.575 2.092 -0.332 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -6.004 3.296 -0.922 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -7.322 3.689 -0.724 0.00 0.00 +0.148 A ATOM 34 CL LIG 1 -7.982 5.138 -1.385 0.00 0.00 -0.061 Cl ATOM 35 N LIG 1 -8.227 2.993 -0.001 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 -7.800 1.846 0.555 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -6.509 1.362 0.416 0.00 0.00 +0.044 A BRANCH 32 38 ATOM 38 C LIG 1 -5.113 4.093 -1.703 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -4.344 4.714 -2.310 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 8