REMARK Name = BDB048949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.031 -0.041 0.218 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.137 1.026 0.105 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.793 1.062 -0.943 0.00 0.00 -0.027 A ATOM 4 C LIG 1 0.827 -0.002 -1.858 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.053 -1.078 -1.729 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.979 -1.102 -0.687 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.892 -0.015 1.292 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -6.060 0.376 -1.332 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -5.304 -0.187 -0.159 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -5.901 -1.079 0.757 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -5.138 -1.577 1.829 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.800 -1.215 1.985 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -3.205 -0.360 1.064 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.954 0.166 0.009 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -7.354 -1.494 0.658 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -8.250 -0.573 1.482 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -9.697 -0.987 1.388 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -10.125 -1.915 0.722 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -10.504 -0.203 2.139 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -10.032 0.506 2.617 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 1.774 2.198 -1.065 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 3.058 1.819 -0.525 0.00 0.00 -0.306 N ATOM 23 H LIG 1 3.096 1.598 0.457 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 4.131 1.512 -1.330 0.00 0.00 +0.261 C ATOM 25 O LIG 1 4.073 1.642 -2.550 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 5.316 1.026 -0.631 0.00 0.00 +0.105 A ATOM 27 N LIG 1 6.518 0.704 -1.251 0.00 0.00 -0.339 N ATOM 28 C LIG 1 6.759 0.817 -2.677 0.00 0.00 +0.149 C ATOM 29 C LIG 1 7.450 0.266 -0.326 0.00 0.00 +0.049 A ATOM 30 C LIG 1 6.833 0.309 0.923 0.00 0.00 +0.002 A ATOM 31 C LIG 1 7.554 -0.089 2.067 0.00 0.00 +0.030 A ATOM 32 C LIG 1 8.875 -0.517 1.921 0.00 0.00 +0.042 A ATOM 33 C LIG 1 9.482 -0.556 0.671 0.00 0.00 +0.022 A ATOM 34 CL LIG 1 9.764 -1.006 3.313 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 8.781 -0.165 -0.475 0.00 0.00 +0.028 A ATOM 36 C LIG 1 5.512 0.784 0.722 0.00 0.00 +0.041 A ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9