REMARK Name = BDB022694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.468 -0.797 -0.743 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.205 0.156 -0.972 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.742 -0.898 -0.227 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -3.409 -2.125 -0.034 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.679 -2.154 0.484 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -5.040 -3.486 0.539 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.907 -4.168 0.024 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -5.304 -0.998 0.823 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -4.637 0.099 0.626 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -2.914 -3.347 -0.331 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.367 0.201 0.104 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -6.332 -4.062 1.033 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.120 -4.950 2.261 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -7.063 -4.835 -0.067 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -5.231 1.273 0.956 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.543 2.527 0.768 0.00 0.00 +0.181 C ATOM 17 C LIG 1 -4.680 3.001 -0.673 0.00 0.00 +0.073 C ATOM 18 C LIG 1 -4.008 4.358 -0.854 0.00 0.00 +0.163 C ATOM 19 O LIG 1 -3.913 5.103 0.363 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 -5.073 4.970 1.176 0.00 0.00 +0.163 C ATOM 21 C LIG 1 -5.179 3.549 1.715 0.00 0.00 +0.073 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.772 -1.820 -1.491 0.00 0.00 +0.139 C BRANCH 22 25 ATOM 23 C LIG 1 2.812 -0.495 -1.713 0.00 0.00 +0.034 A ATOM 24 C LIG 1 1.626 -1.059 -1.221 0.00 0.00 +0.028 A ATOM 25 C LIG 1 0.505 -1.235 -2.051 0.00 0.00 -0.029 A ATOM 26 C LIG 1 0.577 -0.823 -3.386 0.00 0.00 +0.005 A ATOM 27 C LIG 1 1.752 -0.262 -3.881 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.864 -0.100 -3.049 0.00 0.00 +0.023 A BRANCH 23 30 ATOM 29 C LIG 1 5.149 0.142 -1.059 0.00 0.00 +0.222 C ATOM 30 N LIG 1 3.883 -0.360 -0.804 0.00 0.00 -0.285 N ATOM 31 H LIG 1 3.700 -0.687 0.136 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 5.574 0.519 -2.145 0.00 0.00 -0.275 OA BRANCH 29 36 ATOM 33 C LIG 1 9.052 1.738 1.607 0.00 0.00 +0.239 C ATOM 34 N LIG 1 7.812 1.283 1.225 0.00 0.00 -0.297 N ATOM 35 C LIG 1 7.394 0.780 -0.078 0.00 0.00 +0.120 C ATOM 36 C LIG 1 6.032 0.133 0.177 0.00 0.00 +0.094 C ATOM 37 C LIG 1 5.485 0.965 1.338 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.722 1.235 2.180 0.00 0.00 +0.109 C ATOM 39 O LIG 1 9.306 2.069 2.763 0.00 0.00 -0.271 OA BRANCH 33 41 ATOM 40 C LIG 1 11.361 2.097 0.850 0.00 0.00 +0.013 C ATOM 41 C LIG 1 10.088 1.816 0.541 0.00 0.00 +0.060 C ENDBRANCH 33 41 ENDBRANCH 29 36 ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 9