REMARK Name = BDB022653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.501 -0.950 -0.409 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.067 -0.752 -1.312 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.776 -0.436 -0.284 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.415 0.008 -1.448 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.675 0.525 -1.406 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.985 0.864 -2.709 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.819 0.508 -3.442 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -5.328 0.609 -0.221 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.696 0.191 0.845 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.851 -0.011 -2.679 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.420 -0.339 0.843 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -6.257 1.473 -3.214 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.981 0.538 -4.186 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.013 2.837 -3.863 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.275 0.240 2.080 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.766 -0.313 2.758 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.710 0.359 2.283 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.408 -0.971 1.977 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.636 -1.183 2.855 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -9.266 0.063 3.125 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.482 0.911 3.966 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.981 0.788 3.722 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.590 -0.998 0.712 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.111 -1.653 0.024 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.921 -1.020 0.392 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.688 -1.690 0.303 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.664 -3.014 -0.156 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.846 -3.652 -0.527 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.062 -2.974 -0.436 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.673 0.247 0.480 0.00 0.00 +0.241 C ATOM 31 N LIG 1 4.381 -1.044 0.097 0.00 0.00 -0.282 N ATOM 32 H LIG 1 5.161 -1.610 -0.207 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.887 1.140 0.766 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 7.068 -0.285 0.943 0.00 0.00 -0.007 C ATOM 35 C LIG 1 6.128 0.550 0.465 0.00 0.00 +0.064 C BRANCH 34 36 ATOM 36 C LIG 1 8.548 -0.012 0.996 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 N LIG 1 8.988 1.104 0.152 0.00 0.00 -0.299 NA BRANCH 37 39 ATOM 38 C LIG 1 8.474 0.054 -2.072 0.00 0.00 +0.020 C ATOM 39 C LIG 1 9.520 0.677 -1.153 0.00 0.00 +0.081 C ENDBRANCH 37 39 BRANCH 37 40 ATOM 40 C LIG 1 9.927 1.994 0.856 0.00 0.00 +0.081 C ATOM 41 C LIG 1 11.275 1.386 1.235 0.00 0.00 +0.020 C ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 30 35 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 12