REMARK Name = BDB011521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.020 2.161 -0.523 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.789 0.890 -0.201 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -3.813 0.952 0.494 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.271 -0.310 -0.679 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -1.130 -0.419 -1.557 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.040 0.381 -1.500 0.00 0.00 +0.154 A ATOM 7 C LIG 1 1.108 0.129 -2.411 0.00 0.00 +0.080 A ATOM 8 C LIG 1 0.990 -0.877 -3.382 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -0.158 -1.645 -3.457 0.00 0.00 +0.003 A ATOM 10 O LIG 1 0.308 1.388 -0.614 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 -1.193 -1.415 -2.557 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.698 1.975 0.195 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.540 4.084 -0.834 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.776 3.302 0.011 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -3.159 3.145 0.936 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.417 4.033 -2.058 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.478 5.104 -0.128 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -5.339 4.484 0.972 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.389 5.093 -1.692 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.276 5.853 -1.131 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -4.639 6.074 -1.904 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 2.417 0.872 -2.433 0.00 0.00 +0.248 C ATOM 23 N LIG 1 2.778 1.557 -1.299 0.00 0.00 -0.307 N ATOM 24 H LIG 1 2.163 1.507 -0.497 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 3.137 0.820 -3.427 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 4.061 2.197 -1.147 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 4.986 1.347 -0.313 0.00 0.00 -0.030 A ATOM 28 C LIG 1 5.132 1.577 1.061 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.978 0.772 1.830 0.00 0.00 +0.015 A ATOM 30 C LIG 1 6.686 -0.280 1.234 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.535 -0.518 -0.137 0.00 0.00 +0.015 A ATOM 32 C LIG 1 5.688 0.287 -0.903 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 7.607 -1.160 2.004 0.00 0.00 +0.339 C ATOM 34 O LIG 1 8.290 -2.036 1.495 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 7.575 -0.849 3.325 0.00 0.00 -0.464 OA ATOM 36 C LIG 1 8.447 -1.646 4.128 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 7 22 BRANCH 4 37 ATOM 37 C LIG 1 -2.980 -1.540 -0.263 0.00 0.00 +0.153 C BRANCH 37 38 ATOM 38 C LIG 1 -2.093 -2.561 0.440 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.941 -3.906 -0.024 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -1.029 -4.762 0.654 0.00 0.00 -0.016 A ATOM 41 C LIG 1 -0.827 -6.082 0.218 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -1.526 -6.583 -0.874 0.00 0.00 +0.018 A ATOM 43 C LIG 1 -2.438 -5.783 -1.544 0.00 0.00 +0.016 A ATOM 44 BR LIG 1 -1.241 -8.364 -1.441 0.00 0.00 -0.050 Br ATOM 45 C LIG 1 -0.319 -4.300 1.769 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -0.510 -3.011 2.250 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -2.644 -4.466 -1.121 0.00 0.00 +0.010 A ATOM 48 C LIG 1 -1.408 -2.166 1.609 0.00 0.00 +0.125 A BRANCH 48 49 ATOM 49 O LIG 1 -1.569 -0.898 2.111 0.00 0.00 -0.495 OA ATOM 50 C LIG 1 -2.467 -0.916 3.222 0.00 0.00 +0.277 C ENDBRANCH 48 49 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11