REMARK Name = BDB020392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.662 -1.417 -1.313 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.180 -0.129 -1.842 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.653 -0.136 -2.096 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.131 -0.753 -0.987 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.419 -1.182 -1.284 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.900 -1.004 -2.410 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.670 -1.192 0.162 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.841 -2.075 -0.289 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.638 -2.299 -3.640 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.975 -2.165 -2.280 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.424 -3.478 -1.742 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.236 -3.068 -1.064 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.914 -1.870 -1.624 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.790 -1.291 -2.381 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.368 -4.203 -0.810 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.491 -3.841 0.541 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.381 -4.514 1.381 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.162 -5.554 0.882 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.057 -5.920 -0.459 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.169 -5.247 -1.301 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -0.243 1.333 -2.347 0.00 0.00 +0.235 C ATOM 22 N LIG 1 0.562 1.880 -1.374 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.799 1.296 -0.585 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.675 1.980 -3.299 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 0.937 3.271 -1.342 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 0.171 3.987 -0.260 0.00 0.00 -0.030 A ATOM 27 C LIG 1 -0.934 4.791 -0.599 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -1.671 5.437 0.415 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -1.289 5.242 1.744 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -2.167 5.957 2.530 0.00 0.00 -0.359 N ATOM 31 H LIG 1 -2.127 5.999 3.538 0.00 0.00 +0.165 HD ATOM 32 C LIG 1 -3.079 6.612 1.744 0.00 0.00 +0.103 A ATOM 33 C LIG 1 -0.200 4.443 2.110 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -2.795 6.312 0.432 0.00 0.00 +0.066 A ATOM 35 CL LIG 1 -3.632 6.882 -0.934 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 0.523 3.824 1.087 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 37 ATOM 37 C LIG 1 2.313 -1.821 -0.194 0.00 0.00 +0.138 C BRANCH 37 38 ATOM 38 N LIG 1 1.769 -3.125 0.232 0.00 0.00 -0.320 NA ATOM 39 H LIG 1 1.713 -3.729 -0.592 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 2.441 -3.573 0.854 0.00 0.00 +0.119 HD ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 C LIG 1 2.572 -0.845 0.967 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 3.637 -1.290 1.976 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 5.041 -1.540 1.405 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 5.647 -0.363 0.621 0.00 0.00 +0.084 C BRANCH 44 45 ATOM 45 N LIG 1 5.628 0.922 1.336 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 6.456 0.942 2.548 0.00 0.00 +0.084 C ATOM 47 C LIG 1 7.961 0.942 2.273 0.00 0.00 +0.015 C ATOM 48 C LIG 1 8.358 1.876 1.128 0.00 0.00 +0.002 C ATOM 49 C LIG 1 7.222 2.822 0.762 0.00 0.00 +0.015 C ATOM 50 C LIG 1 5.941 2.045 0.432 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 5 37 TORSDOF 12