REMARK Name = BDB062080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.654 0.651 0.628 0.00 0.00 -0.269 N ATOM 2 H LIG 1 2.060 0.046 1.170 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 2.003 1.517 -0.223 0.00 0.00 +0.307 C ATOM 4 N LIG 1 0.665 1.730 0.096 0.00 0.00 -0.282 N ATOM 5 C LIG 1 0.048 1.387 1.387 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.236 2.176 1.673 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -2.185 2.081 0.564 0.00 0.00 -0.294 N ATOM 8 C LIG 1 -3.510 1.763 0.837 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -3.940 1.529 1.964 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.621 2.192 -0.789 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -0.133 2.570 -0.802 0.00 0.00 +0.128 C ATOM 12 O LIG 1 2.519 2.061 -1.197 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.458 1.642 -0.281 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -4.891 2.772 -0.964 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -4.424 3.989 -0.651 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.814 2.654 -1.998 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -6.322 1.397 -2.335 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.925 0.250 -1.627 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -4.976 0.382 -0.601 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -6.483 -1.103 -2.011 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -6.851 -1.985 -0.825 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -8.080 -1.703 -0.039 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.354 -2.546 1.036 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -9.492 -2.348 1.828 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -10.361 -1.298 1.540 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.094 -0.451 0.464 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.433 -3.655 1.333 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -7.638 -4.429 2.261 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -6.341 -3.770 0.508 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -5.697 -4.532 0.698 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -8.957 -0.651 -0.326 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -6.043 -2.967 -0.548 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 6.744 -0.395 0.794 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.782 -1.099 1.525 0.00 0.00 +0.015 A ATOM 35 C LIG 1 4.434 -0.734 1.450 0.00 0.00 +0.024 A ATOM 36 C LIG 1 4.029 0.340 0.647 0.00 0.00 +0.035 A ATOM 37 C LIG 1 4.998 1.059 -0.057 0.00 0.00 +0.024 A ATOM 38 C LIG 1 6.350 0.697 0.014 0.00 0.00 +0.015 A BRANCH 33 40 ATOM 39 O LIG 1 8.552 -1.308 1.958 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 8.170 -0.818 0.902 0.00 0.00 +0.248 C ATOM 41 N LIG 1 8.921 -0.642 -0.242 0.00 0.00 -0.279 N ATOM 42 H LIG 1 8.446 -0.334 -1.084 0.00 0.00 +0.155 HD BRANCH 41 43 ATOM 43 C LIG 1 10.293 -0.928 -0.424 0.00 0.00 +0.069 A ATOM 44 C LIG 1 10.822 -0.728 -1.705 0.00 0.00 +0.144 A ATOM 45 F LIG 1 10.021 -0.286 -2.688 0.00 0.00 -0.204 F ATOM 46 C LIG 1 12.163 -0.973 -1.990 0.00 0.00 +0.040 A ATOM 47 C LIG 1 13.004 -1.428 -0.978 0.00 0.00 +0.003 A ATOM 48 C LIG 1 12.495 -1.633 0.304 0.00 0.00 +0.002 A ATOM 49 C LIG 1 11.146 -1.382 0.583 0.00 0.00 +0.026 A ENDBRANCH 41 43 ENDBRANCH 33 40 ENDBRANCH 1 36 TORSDOF 6