REMARK Name = BDB022363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.722 -0.898 0.391 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -0.758 -2.039 0.363 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.107 -3.284 0.916 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.153 -4.314 0.932 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.119 -4.129 0.381 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.467 -2.925 -0.231 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -2.427 -3.487 1.412 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.816 -4.778 1.956 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.391 -2.500 1.319 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -4.565 -2.636 1.660 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 0.512 -1.901 -0.239 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -2.962 -1.180 0.810 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.223 0.346 0.010 0.00 0.00 -0.336 N ATOM 14 H LIG 1 -0.270 0.459 0.358 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.851 1.667 -0.216 0.00 0.00 +0.052 C ATOM 16 C LIG 1 -0.658 2.648 -0.431 0.00 0.00 +0.034 C BRANCH 15 18 ATOM 17 C LIG 1 -3.980 0.959 -1.588 0.00 0.00 +0.006 C ATOM 18 C LIG 1 -2.651 1.696 -1.546 0.00 0.00 +0.024 C ENDBRANCH 15 18 BRANCH 15 19 ATOM 19 C LIG 1 -2.646 2.178 1.013 0.00 0.00 +0.184 C BRANCH 19 20 ATOM 20 O LIG 1 -3.109 3.518 0.803 0.00 0.00 -0.381 OA ATOM 21 C LIG 1 -3.823 4.009 1.930 0.00 0.00 +0.194 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 22 ATOM 22 N LIG 1 2.768 -2.773 -0.752 0.00 0.00 -0.313 N ATOM 23 H LIG 1 3.178 -3.660 -1.040 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 3.533 -1.617 -1.037 0.00 0.00 +0.054 A ATOM 25 C LIG 1 4.479 -1.602 -2.079 0.00 0.00 +0.110 A ATOM 26 C LIG 1 5.145 -0.410 -2.347 0.00 0.00 +0.149 A ATOM 27 CL LIG 1 6.328 -0.251 -3.590 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 4.945 0.751 -1.685 0.00 0.00 -0.229 NA ATOM 29 C LIG 1 4.030 0.713 -0.686 0.00 0.00 +0.129 A ATOM 30 C LIG 1 3.326 -0.427 -0.329 0.00 0.00 +0.057 A BRANCH 29 31 ATOM 31 C LIG 1 3.767 2.000 0.032 0.00 0.00 +0.262 C ATOM 32 N LIG 1 4.567 3.050 -0.361 0.00 0.00 -0.313 N ATOM 33 H LIG 1 5.178 2.884 -1.158 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 4.367 4.390 0.120 0.00 0.00 +0.128 C ATOM 35 O LIG 1 2.887 2.079 0.882 0.00 0.00 -0.269 OA ENDBRANCH 29 31 BRANCH 25 36 ATOM 36 C LIG 1 4.750 -2.777 -2.846 0.00 0.00 +0.104 C ATOM 37 N LIG 1 4.946 -3.763 -3.425 0.00 0.00 -0.191 NA ENDBRANCH 25 36 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 9