REMARK Name = BDB056348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 1.351 -1.050 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.508 0.812 -0.708 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.388 1.601 -0.337 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.738 -0.559 -0.822 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.869 -1.521 -1.484 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.558 -1.507 -1.548 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.200 -2.613 -2.168 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.509 -3.656 -2.779 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.865 -3.633 -2.788 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.435 -0.512 -0.958 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.749 -0.314 -1.442 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.163 -0.640 -2.552 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.530 -2.585 -2.155 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.833 0.561 -0.181 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.741 0.308 -0.526 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.872 -0.144 0.795 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.822 0.437 1.639 0.00 0.00 +0.033 A ATOM 18 C LIG 1 5.647 1.462 1.149 0.00 0.00 +0.126 A ATOM 19 C LIG 1 5.534 1.901 -0.177 0.00 0.00 +0.033 A ATOM 20 C LIG 1 4.583 1.314 -1.016 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 6.639 2.081 2.038 0.00 0.00 +0.056 N ATOM 22 O LIG 1 7.362 2.970 1.569 0.00 0.00 -0.126 OA ATOM 23 O LIG 1 6.690 1.680 3.210 0.00 0.00 -0.126 OA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 0.938 3.609 -1.085 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -0.112 2.784 -0.763 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -0.918 3.204 -0.297 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.968 3.192 -1.606 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 0.667 5.102 -0.774 0.00 0.00 +0.137 C ATOM 29 C LIG 1 1.976 5.889 -0.772 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -0.694 6.487 0.709 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -0.054 5.192 0.518 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 0.606 5.025 1.279 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -3.055 -1.006 -0.297 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.023 -2.212 0.642 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.826 -3.378 0.405 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -3.699 -4.482 1.290 0.00 0.00 -0.016 A ATOM 37 C LIG 1 -4.440 -5.658 1.086 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.329 -5.761 0.023 0.00 0.00 +0.018 A ATOM 39 C LIG 1 -5.499 -4.695 -0.846 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 -6.318 -7.350 -0.231 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -2.833 -4.406 2.384 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.109 -3.247 2.648 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.762 -3.522 -0.652 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -2.213 -2.145 1.803 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -1.566 -0.957 2.029 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -1.010 -0.747 3.322 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8