REMARK Name = BDB022621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.533 -0.170 -1.317 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.234 -1.127 -1.511 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.792 -0.086 -0.759 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.372 -1.267 -0.283 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.614 -1.267 0.275 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.874 -2.581 0.612 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.709 -3.280 0.190 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.298 -0.102 0.387 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.724 0.982 -0.063 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.788 -2.485 -0.369 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.475 1.018 -0.654 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.106 -3.127 1.266 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.825 -4.134 0.366 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.793 -3.750 2.627 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.339 2.200 0.011 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.881 2.878 -0.585 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.775 2.360 0.191 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.177 3.788 -0.175 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.676 3.995 0.021 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.240 3.141 1.016 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.352 2.903 2.102 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.179 2.049 1.639 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.033 0.834 -2.225 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.736 0.260 -1.892 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.396 0.536 -1.586 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.402 0.529 -2.580 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.767 0.236 -3.899 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.097 -0.038 -4.212 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.076 -0.025 -3.214 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 6.026 0.072 -0.871 0.00 0.00 +0.223 C ATOM 31 N LIG 1 4.656 0.284 -0.822 0.00 0.00 -0.285 N ATOM 32 H LIG 1 4.256 0.472 0.089 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.668 -0.150 -1.898 0.00 0.00 -0.275 OA BRANCH 30 37 ATOM 34 C LIG 1 9.553 -0.929 2.030 0.00 0.00 +0.239 C ATOM 35 N LIG 1 8.387 -0.396 1.549 0.00 0.00 -0.296 N ATOM 36 C LIG 1 8.158 0.657 0.569 0.00 0.00 +0.122 C ATOM 37 C LIG 1 6.699 0.158 0.520 0.00 0.00 +0.110 C ATOM 38 C LIG 1 7.217 -1.159 1.127 0.00 0.00 +0.122 C ATOM 39 O LIG 1 9.637 -2.071 2.473 0.00 0.00 -0.271 OA BRANCH 34 41 ATOM 40 C LIG 1 11.941 -0.440 2.345 0.00 0.00 +0.013 C ATOM 41 C LIG 1 10.720 -0.007 2.002 0.00 0.00 +0.060 C ENDBRANCH 34 41 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9