REMARK Name = BDB030813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 3.006 0.467 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.347 1.678 0.083 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.381 0.885 0.628 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.549 -0.549 0.257 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -1.520 -1.172 -0.462 0.00 0.00 -0.338 N ATOM 6 H LIG 1 -0.658 -0.635 -0.473 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -1.749 -1.889 -1.715 0.00 0.00 +0.071 C ATOM 8 C LIG 1 -0.396 -2.220 -2.347 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.542 -3.174 -1.482 0.00 0.00 +0.063 C ATOM 10 C LIG 1 -3.929 -2.885 -0.928 0.00 0.00 +0.231 C ATOM 11 O LIG 1 -3.873 -2.553 0.456 0.00 0.00 -0.485 OA ATOM 12 C LIG 1 -3.648 -1.203 0.694 0.00 0.00 +0.207 A ATOM 13 C LIG 1 -4.657 -0.540 1.584 0.00 0.00 +0.295 A ATOM 14 N LIG 1 -4.394 0.754 2.010 0.00 0.00 -0.308 N ATOM 15 C LIG 1 -5.341 1.378 2.922 0.00 0.00 +0.152 C ATOM 16 O LIG 1 -5.673 -1.157 1.911 0.00 0.00 -0.264 OA ATOM 17 C LIG 1 -3.278 1.491 1.523 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -3.079 2.833 1.889 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -2.017 3.578 1.368 0.00 0.00 +0.025 A ENDROOT BRANCH 1 20 ATOM 20 N LIG 1 -0.086 3.792 -0.077 0.00 0.00 -0.298 N ATOM 21 H LIG 1 -0.016 4.710 0.349 0.00 0.00 +0.154 HD BRANCH 20 24 ATOM 22 C LIG 1 2.767 1.690 -0.876 0.00 0.00 +0.220 A ATOM 23 N LIG 1 1.572 2.089 -0.410 0.00 0.00 -0.198 NA ATOM 24 C LIG 1 1.187 3.376 -0.553 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.004 4.295 -1.192 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.588 5.950 -1.399 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.203 3.813 -1.653 0.00 0.00 +0.137 A ATOM 28 N LIG 1 3.599 2.532 -1.509 0.00 0.00 -0.221 NA BRANCH 22 32 ATOM 29 C LIG 1 2.155 -2.510 1.602 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.771 -1.823 0.386 0.00 0.00 +0.006 C ATOM 31 C LIG 1 2.499 -0.310 0.420 0.00 0.00 +0.111 C ATOM 32 N LIG 1 3.132 0.346 -0.731 0.00 0.00 -0.297 N ATOM 33 C LIG 1 4.573 0.111 -0.876 0.00 0.00 +0.139 C ATOM 34 C LIG 1 4.885 -1.395 -0.904 0.00 0.00 +0.132 C ATOM 35 C LIG 1 4.275 -2.100 0.306 0.00 0.00 +0.037 C BRANCH 34 36 ATOM 36 O LIG 1 6.294 -1.623 -0.895 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 6.652 -1.255 -1.721 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 22 32 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 4