REMARK Name = BDB041112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.588 2.390 0.290 0.00 0.00 +0.178 A ATOM 2 C LIG 1 -1.048 1.435 -0.567 0.00 0.00 +0.165 A ATOM 3 N LIG 1 -1.641 0.239 -0.733 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 -2.743 -0.018 -0.002 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -3.286 0.811 0.907 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -2.687 2.010 1.028 0.00 0.00 +0.162 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.321 -1.357 -0.120 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -4.233 -1.749 -1.131 0.00 0.00 -0.034 A ATOM 9 C LIG 1 -4.694 -3.086 -1.138 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.283 -4.011 -0.178 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.398 -3.625 0.817 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.925 -2.314 0.843 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -4.768 -0.839 -2.235 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -5.460 0.428 -1.730 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -3.721 -0.518 -3.302 0.00 0.00 +0.012 C ENDBRANCH 8 13 ENDBRANCH 4 7 BRANCH 2 16 ATOM 16 N LIG 1 0.103 1.759 -1.313 0.00 0.00 -0.322 N ATOM 17 H LIG 1 0.743 2.259 -0.697 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 0.773 0.655 -1.990 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 1.835 0.049 -1.100 0.00 0.00 -0.030 A ATOM 20 C LIG 1 3.151 0.531 -1.132 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.121 -0.004 -0.281 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.801 -1.027 0.621 0.00 0.00 +0.017 A ATOM 23 C LIG 1 2.481 -1.489 0.671 0.00 0.00 +0.012 A ATOM 24 C LIG 1 1.510 -0.963 -0.186 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 4.842 -1.547 1.511 0.00 0.00 +0.141 A ATOM 26 N LIG 1 5.106 -2.877 1.762 0.00 0.00 -0.333 N ATOM 27 C LIG 1 4.479 -4.024 1.149 0.00 0.00 +0.150 C ATOM 28 C LIG 1 6.136 -2.949 2.661 0.00 0.00 +0.119 A ATOM 29 C LIG 1 6.514 -1.643 2.910 0.00 0.00 +0.162 A ATOM 30 N LIG 1 5.708 -0.792 2.167 0.00 0.00 -0.224 NA BRANCH 29 31 ATOM 31 C LIG 1 7.599 -1.135 3.814 0.00 0.00 +0.436 C ATOM 32 F LIG 1 8.446 -0.279 3.185 0.00 0.00 -0.164 F ATOM 33 F LIG 1 7.103 -0.482 4.897 0.00 0.00 -0.164 F ATOM 34 F LIG 1 8.370 -2.149 4.298 0.00 0.00 -0.164 F ENDBRANCH 29 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 1 35 ATOM 35 O LIG 1 -1.026 3.616 0.504 0.00 0.00 -0.484 OA BRANCH 35 37 ATOM 36 C LIG 1 -0.028 5.392 -0.736 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -1.275 4.527 -0.582 0.00 0.00 +0.168 C ATOM 38 C LIG 1 -2.481 5.394 -0.234 0.00 0.00 +0.051 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9