REMARK Name = BDB028913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.683 0.456 -1.267 0.00 0.00 -0.337 N ATOM 2 C LIG 1 1.670 -0.905 -1.394 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.694 -1.438 -0.632 0.00 0.00 +0.072 A ATOM 4 C LIG 1 2.895 -2.886 -0.610 0.00 0.00 +0.261 A ATOM 5 N LIG 1 1.970 -3.608 -1.403 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.953 -2.992 -2.140 0.00 0.00 +0.091 A ATOM 7 C LIG 1 2.070 -5.057 -1.449 0.00 0.00 +0.152 C ATOM 8 O LIG 1 3.789 -3.419 0.043 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.369 -0.348 -0.014 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.766 -1.661 -2.169 0.00 0.00 +0.044 A ATOM 11 C LIG 1 2.722 0.804 -0.431 0.00 0.00 +0.096 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.505 -0.319 0.891 0.00 0.00 -0.012 A ATOM 13 C LIG 1 5.582 0.552 0.654 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.690 0.600 1.520 0.00 0.00 +0.081 A ATOM 15 C LIG 1 6.705 -0.243 2.635 0.00 0.00 +0.164 A ATOM 16 C LIG 1 5.632 -1.105 2.866 0.00 0.00 +0.166 A ATOM 17 F LIG 1 5.663 -1.901 3.946 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.537 -1.150 2.012 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 7.776 1.564 1.177 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.697 2.305 0.203 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.873 1.601 1.985 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.942 1.004 2.802 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.615 2.253 1.774 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.749 -0.258 3.528 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 7.530 -0.934 4.201 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.822 1.420 -1.935 0.00 0.00 +0.217 C BRANCH 26 29 ATOM 27 N LIG 1 -1.576 1.302 -2.276 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.302 1.177 -3.246 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.572 1.462 -1.331 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.746 1.633 -0.129 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.965 1.387 -0.653 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -5.753 1.176 -1.731 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -5.176 1.005 -2.942 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -3.812 1.038 -3.154 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -3.187 0.793 -4.743 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.979 1.268 -2.059 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.575 1.452 -0.807 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -4.208 1.912 2.635 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -4.934 0.891 1.758 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.566 1.588 0.601 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -7.039 1.491 0.594 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -7.482 0.025 0.751 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -6.854 -0.681 1.837 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -5.992 0.151 2.619 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7