REMARK Name = BDB022236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.182 1.403 0.271 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.256 1.017 0.270 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.226 1.909 -0.224 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.571 1.508 -0.247 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.960 0.252 0.230 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.024 -0.629 0.765 0.00 0.00 +0.032 A ATOM 7 N LIG 1 0.832 3.206 -0.666 0.00 0.00 -0.311 N ATOM 8 C LIG 1 1.826 4.145 -1.162 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -0.484 3.627 -0.594 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -0.879 4.748 -0.913 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 0.680 -0.232 0.775 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -1.482 2.649 -0.117 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.110 0.437 0.667 0.00 0.00 -0.332 N ATOM 14 H LIG 1 -1.877 -0.462 0.234 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.574 0.594 0.646 0.00 0.00 +0.154 C ATOM 16 C LIG 1 -4.183 -0.311 1.713 0.00 0.00 +0.038 C BRANCH 15 20 ATOM 17 C LIG 1 -6.008 0.473 -2.298 0.00 0.00 +0.128 C ATOM 18 N LIG 1 -5.322 0.805 -1.075 0.00 0.00 -0.317 N ATOM 19 H LIG 1 -5.809 1.368 -0.389 0.00 0.00 +0.148 HD ATOM 20 C LIG 1 -4.136 0.187 -0.732 0.00 0.00 +0.233 C ATOM 21 O LIG 1 -3.581 -0.647 -1.447 0.00 0.00 -0.274 OA ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 22 ATOM 22 N LIG 1 2.359 -1.911 1.242 0.00 0.00 -0.313 N ATOM 23 H LIG 1 1.722 -2.240 1.966 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 3.431 -2.777 0.930 0.00 0.00 +0.053 A ATOM 25 C LIG 1 3.949 -3.674 1.883 0.00 0.00 +0.110 A ATOM 26 C LIG 1 5.033 -4.463 1.520 0.00 0.00 +0.148 A ATOM 27 CL LIG 1 5.769 -5.602 2.583 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 5.630 -4.430 0.307 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 5.121 -3.568 -0.592 0.00 0.00 +0.114 A ATOM 30 C LIG 1 4.047 -2.735 -0.328 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 C LIG 1 3.382 -3.770 3.190 0.00 0.00 +0.104 C ATOM 32 N LIG 1 2.873 -3.825 4.232 0.00 0.00 -0.191 NA ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 6