REMARK Name = BDB011786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.222 -0.309 0.282 0.00 0.00 +0.247 C ATOM 2 C LIG 1 1.990 0.880 -0.277 0.00 0.00 +0.254 C ATOM 3 O LIG 1 3.030 0.704 -0.924 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 1.404 2.132 -0.041 0.00 0.00 -0.237 N ATOM 5 C LIG 1 0.139 2.295 0.637 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -1.008 1.490 0.404 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.211 1.847 1.054 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.286 2.915 1.950 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.155 3.662 2.221 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.032 0.356 -0.481 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.039 3.354 1.574 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.039 -0.522 -0.647 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.033 -1.428 -1.487 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 2.080 3.335 -0.470 0.00 0.00 +0.041 A ATOM 15 C LIG 1 3.477 3.445 -0.417 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.126 4.611 -0.836 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.389 5.687 -1.323 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.002 5.596 -1.395 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.354 4.431 -0.975 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.034 -1.675 1.246 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.072 -1.500 0.277 0.00 0.00 -0.295 N ATOM 22 H LIG 1 2.316 -1.892 -0.633 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 3.049 -1.033 2.292 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 4.052 -2.784 0.889 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 N LIG 1 4.277 -2.775 -0.576 0.00 0.00 -0.320 NA ATOM 26 H LIG 1 4.699 -1.878 -0.834 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 4.963 -3.486 -0.820 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 29 ATOM 28 C LIG 1 6.353 -3.736 1.485 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.352 -2.607 1.686 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 30 ATOM 30 C LIG 1 -2.244 0.062 -1.250 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -3.291 -0.910 -0.696 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.521 -1.063 -1.438 0.00 0.00 -0.009 A ATOM 33 C LIG 1 -5.549 -1.923 -0.953 0.00 0.00 -0.003 A ATOM 34 C LIG 1 -6.756 -2.052 -1.695 0.00 0.00 +0.026 A ATOM 35 C LIG 1 -6.956 -1.361 -2.890 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -5.962 -0.530 -3.375 0.00 0.00 +0.002 A ATOM 37 BR LIG 1 -8.200 -3.169 -1.135 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -5.322 -2.611 0.254 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -4.129 -2.483 0.957 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -4.771 -0.388 -2.661 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.108 -1.666 0.478 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -1.959 -1.537 1.213 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -1.341 -2.791 1.515 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8