REMARK Name = BDB022717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.533 -1.641 -2.765 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.065 -2.134 -2.111 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.634 -1.136 -2.100 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -2.611 -0.326 -2.712 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.683 0.138 -1.989 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -4.453 0.872 -2.870 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.753 0.770 -4.100 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.805 -0.170 -0.672 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -2.874 -0.927 -0.174 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -2.635 0.044 -4.012 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.787 -1.440 -0.838 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.733 1.595 -2.582 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.900 1.020 -3.388 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.599 3.099 -2.829 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -2.867 -1.316 1.125 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.935 -0.857 1.980 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -5.187 -1.725 1.796 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -5.276 -2.809 2.868 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -5.296 -2.281 4.239 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -6.652 -2.175 4.771 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -4.569 -1.014 4.401 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -3.411 -0.896 3.418 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.239 -0.902 -3.749 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 2.614 1.212 -1.657 0.00 0.00 +0.134 A ATOM 25 C LIG 1 2.001 0.103 -2.238 0.00 0.00 +0.051 A ATOM 26 C LIG 1 0.921 0.286 -3.115 0.00 0.00 -0.027 A ATOM 27 C LIG 1 0.471 1.591 -3.373 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.083 2.692 -2.768 0.00 0.00 +0.004 A ATOM 29 C LIG 1 2.157 2.504 -1.900 0.00 0.00 +0.046 A BRANCH 24 30 ATOM 30 O LIG 1 3.656 1.041 -0.740 0.00 0.00 -0.411 OA BRANCH 30 36 ATOM 31 C LIG 1 9.088 -0.163 2.436 0.00 0.00 +0.239 C ATOM 32 N LIG 1 8.010 0.063 1.596 0.00 0.00 -0.295 N ATOM 33 C LIG 1 7.910 -0.745 0.376 0.00 0.00 +0.127 C ATOM 34 C LIG 1 7.168 -0.019 -0.750 0.00 0.00 +0.130 C ATOM 35 N LIG 1 5.850 0.463 -0.338 0.00 0.00 -0.264 N ATOM 36 C LIG 1 4.870 0.654 -1.299 0.00 0.00 +0.408 C ATOM 37 O LIG 1 5.068 0.490 -2.499 0.00 0.00 -0.226 OA ATOM 38 C LIG 1 5.619 0.650 1.094 0.00 0.00 +0.130 C ATOM 39 C LIG 1 6.904 0.992 1.863 0.00 0.00 +0.127 C ATOM 40 O LIG 1 9.903 -1.062 2.242 0.00 0.00 -0.271 OA BRANCH 31 42 ATOM 41 C LIG 1 10.054 0.428 4.614 0.00 0.00 +0.013 C ATOM 42 C LIG 1 9.238 0.751 3.602 0.00 0.00 +0.060 C ENDBRANCH 31 42 ENDBRANCH 30 36 ENDBRANCH 24 30 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9