REMARK Name = BDB034814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.497 3.316 -3.149 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.786 2.481 -2.021 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -1.863 2.093 -1.043 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -2.519 1.265 -0.133 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -1.865 0.711 0.950 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.495 0.989 1.115 0.00 0.00 +0.034 A ATOM 7 C LIG 1 0.146 1.851 0.192 0.00 0.00 +0.025 A ATOM 8 N LIG 1 -3.855 1.149 -0.544 0.00 0.00 -0.292 N ATOM 9 C LIG 1 -0.531 2.407 -0.903 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -4.033 1.885 -1.738 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -5.058 1.972 -2.396 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 0.172 0.458 2.240 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -0.400 -0.181 2.784 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 1.549 0.164 2.423 0.00 0.00 +0.147 A ATOM 15 C LIG 1 1.998 -0.202 3.683 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 0.961 -0.377 5.044 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 3.344 -0.446 3.795 0.00 0.00 +0.137 A ATOM 18 N LIG 1 4.207 -0.346 2.766 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 3.711 0.015 1.573 0.00 0.00 +0.220 A ATOM 20 N LIG 1 2.407 0.273 1.387 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 4.576 0.153 0.509 0.00 0.00 -0.295 N ATOM 22 C LIG 1 5.952 -0.330 0.680 0.00 0.00 +0.142 C ATOM 23 C LIG 1 6.759 -0.049 -0.607 0.00 0.00 +0.161 C ATOM 24 O LIG 1 6.202 -0.676 -1.781 0.00 0.00 -0.371 OA ATOM 25 C LIG 1 4.787 -0.902 -1.700 0.00 0.00 +0.179 C ATOM 26 C LIG 1 4.037 0.136 -0.853 0.00 0.00 +0.136 C BRANCH 23 27 ATOM 27 C LIG 1 8.211 -0.516 -0.468 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 O LIG 1 8.900 0.184 0.561 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 9.041 1.095 0.250 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 8 30 ATOM 30 C LIG 1 -4.864 0.320 0.069 0.00 0.00 +0.130 C BRANCH 30 31 ATOM 31 C LIG 1 -4.907 -1.073 -0.569 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -5.841 -2.060 0.153 0.00 0.00 +0.062 C ATOM 33 C LIG 1 -7.275 -1.541 0.268 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -5.840 -3.409 -0.575 0.00 0.00 +0.041 C BRANCH 32 35 ATOM 35 O LIG 1 -5.351 -2.266 1.481 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -4.543 -2.805 1.423 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9