REMARK Name = BDB020990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.375 -3.875 1.746 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -5.766 -2.745 1.085 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.914 -1.855 1.534 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.509 -2.881 0.549 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -4.004 -1.723 -0.029 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.660 -1.849 -0.595 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.099 -0.518 -0.948 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.849 0.632 -0.949 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.040 1.678 -1.296 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.816 1.259 -1.532 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.243 0.678 -0.567 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.837 -0.100 -1.325 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.869 -0.710 -0.648 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -3.885 -3.937 0.591 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.338 -0.941 -1.469 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.528 -0.690 -0.726 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.642 -1.530 -0.908 0.00 0.00 +0.072 A ATOM 18 N LIG 1 3.795 -1.364 -0.240 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 3.912 -0.351 0.659 0.00 0.00 +0.086 A ATOM 20 C LIG 1 2.889 0.548 0.910 0.00 0.00 +0.081 A ATOM 21 C LIG 1 2.556 -2.581 -1.809 0.00 0.00 +0.028 A ATOM 22 C LIG 1 1.398 -2.829 -2.545 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.688 0.356 0.210 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.291 -2.008 -2.377 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.204 -0.307 1.314 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.409 -0.347 0.642 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.381 -0.315 1.597 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.807 -0.335 1.385 0.00 0.00 +0.172 C ATOM 29 N LIG 1 6.898 -0.268 2.852 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.573 -0.283 2.677 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.032 1.688 1.868 0.00 0.00 +0.419 C ATOM 32 F LIG 1 4.143 2.444 1.656 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.988 2.568 1.816 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.085 1.280 3.166 0.00 0.00 -0.166 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 35 ATOM 35 C LIG 1 -2.467 3.170 -1.383 0.00 0.00 +0.066 C ATOM 36 C LIG 1 -2.457 3.913 -0.030 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -1.938 5.148 -0.802 0.00 0.00 +0.250 C ATOM 38 F LIG 1 -2.904 5.979 -1.260 0.00 0.00 -0.206 F ATOM 39 F LIG 1 -1.037 5.915 -0.152 0.00 0.00 -0.206 F ATOM 40 C LIG 1 -1.371 4.160 -1.843 0.00 0.00 +0.086 C ENDBRANCH 9 35 TORSDOF 4