REMARK Name = BDB008215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.185 2.039 -0.268 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.710 0.229 0.426 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -2.292 1.127 -0.532 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.365 0.832 -1.501 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.369 0.328 1.608 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.663 -0.914 -0.054 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -4.002 -1.669 1.166 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.542 -1.340 2.012 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.824 -2.764 1.228 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -5.391 -3.242 0.250 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.997 -3.365 2.618 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -5.640 -2.366 3.575 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -3.673 -3.890 3.162 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.925 -0.296 -0.710 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -5.744 0.597 0.218 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -1.648 -2.459 -0.550 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -2.922 -1.810 -1.083 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.032 1.492 -1.044 0.00 0.00 +0.234 C ATOM 19 N LIG 1 1.252 2.004 -0.633 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.278 2.227 0.356 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -0.096 0.704 -1.981 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 2.511 1.426 -1.139 0.00 0.00 +0.111 C ATOM 23 C LIG 1 2.573 1.409 -2.686 0.00 0.00 +0.035 C ATOM 24 C LIG 1 3.927 2.000 -3.061 0.00 0.00 +0.003 C ATOM 25 C LIG 1 4.163 3.031 -1.975 0.00 0.00 +0.003 C ATOM 26 C LIG 1 3.704 2.317 -0.711 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 2.674 0.035 -0.453 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.570 -0.831 -1.034 0.00 0.00 -0.303 N ATOM 29 H LIG 1 4.170 -0.505 -1.777 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.101 -0.226 0.607 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 3.960 -2.075 -0.389 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 4.073 -3.232 -1.388 0.00 0.00 -0.023 A ATOM 33 C LIG 1 4.745 -4.418 -1.032 0.00 0.00 +0.007 A ATOM 34 C LIG 1 4.825 -5.497 -1.918 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.215 -5.415 -3.165 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 4.311 -6.742 -4.255 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 3.516 -4.269 -3.528 0.00 0.00 +0.020 A ATOM 38 C LIG 1 3.436 -3.190 -2.642 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 5.234 -1.788 0.404 0.00 0.00 -0.023 A ATOM 40 C LIG 1 5.161 -1.613 1.797 0.00 0.00 +0.007 A ATOM 41 C LIG 1 6.307 -1.313 2.538 0.00 0.00 +0.020 A ATOM 42 C LIG 1 7.533 -1.178 1.892 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 8.946 -0.809 2.804 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 7.624 -1.333 0.511 0.00 0.00 +0.020 A ATOM 45 C LIG 1 6.479 -1.629 -0.232 0.00 0.00 +0.007 A ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 46 ATOM 46 C LIG 1 -1.505 3.460 -0.741 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 -2.782 4.065 -0.146 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 C LIG 1 -2.784 4.121 1.383 0.00 0.00 +0.115 C BRANCH 48 49 ATOM 49 N LIG 1 -3.956 4.835 1.868 0.00 0.00 -0.356 N ATOM 50 H LIG 1 -4.821 4.374 1.592 0.00 0.00 +0.162 HD BRANCH 49 51 ATOM 51 C LIG 1 -4.122 6.169 1.749 0.00 0.00 +0.188 C ATOM 52 N LIG 1 -5.248 6.648 1.368 0.00 0.00 -0.269 NA ATOM 53 H LIG 1 -5.189 7.666 1.321 0.00 0.00 +0.190 HD BRANCH 51 54 ATOM 54 N LIG 1 -3.056 6.921 2.077 0.00 0.00 -0.370 N ATOM 55 H LIG 1 -2.537 6.516 2.848 0.00 0.00 +0.159 HD ATOM 56 H LIG 1 -3.271 7.892 2.262 0.00 0.00 +0.159 HD ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18