REMARK Name = BDB005733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.545 0.312 -0.539 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.194 0.544 -0.745 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.062 1.869 -0.426 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.138 2.308 0.124 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.255 3.592 0.659 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.117 4.374 0.602 0.00 0.00 +0.112 A ATOM 7 N LIG 1 1.046 3.966 0.040 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.165 2.727 -0.504 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.104 1.348 0.041 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.095 5.751 1.155 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.135 6.253 1.843 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.011 5.839 2.105 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.793 7.497 2.210 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.488 8.258 2.864 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.462 7.766 1.733 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.887 6.585 1.047 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.440 2.433 -1.135 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.626 2.363 -0.391 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.828 2.072 -1.027 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 6.284 1.948 -0.128 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.819 1.871 -2.398 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.703 1.949 -3.161 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.551 2.251 -2.513 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -3.535 -1.060 -0.324 0.00 0.00 +0.081 C ATOM 25 N LIG 1 -2.166 -0.854 -0.888 0.00 0.00 -0.295 N ATOM 26 C LIG 1 -2.225 -1.143 -2.346 0.00 0.00 +0.139 C ATOM 27 C LIG 1 -3.700 -1.412 -2.679 0.00 0.00 +0.134 C ATOM 28 C LIG 1 -4.446 -0.775 -1.522 0.00 0.00 +0.055 C BRANCH 24 30 ATOM 29 C LIG 1 -2.845 -2.591 1.572 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.631 -2.499 0.258 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -5.073 -2.941 0.521 0.00 0.00 +0.009 C ENDBRANCH 24 30 BRANCH 27 32 ATOM 32 O LIG 1 -4.097 -0.842 -3.919 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 -4.025 0.126 -3.845 0.00 0.00 +0.210 HD ENDBRANCH 27 32 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 0.791 -0.451 -1.143 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 1.759 -0.865 -0.015 0.00 0.00 +0.009 C ATOM 36 C LIG 1 3.012 -1.563 -0.587 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.909 -3.084 -0.528 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.743 -3.599 0.914 0.00 0.00 -0.014 C ATOM 39 C LIG 1 4.087 -4.002 1.523 0.00 0.00 +0.007 C ATOM 40 C LIG 1 2.032 -2.582 1.824 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.042 -1.734 1.036 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7