REMARK Name = BDB013545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.625 -3.978 -0.540 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.454 -2.810 -0.089 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.537 -1.611 -0.825 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -3.341 -0.566 -0.325 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.032 -0.672 0.892 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -3.914 -1.860 1.620 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.138 -2.914 1.134 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.793 -1.387 -2.129 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -0.336 -1.095 -1.933 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 0.008 0.587 -2.013 0.00 0.00 +0.061 S ATOM 11 O LIG 1 -1.065 1.304 -1.352 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 0.365 0.917 -3.377 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 1.456 0.770 -0.996 0.00 0.00 +0.109 A ATOM 14 C LIG 1 2.656 0.117 -1.302 0.00 0.00 -0.020 A ATOM 15 C LIG 1 3.767 0.338 -0.464 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.689 1.178 0.657 0.00 0.00 -0.047 A ATOM 17 C LIG 1 2.481 1.819 0.941 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.805 -0.830 -2.463 0.00 0.00 +0.041 C ATOM 19 C LIG 1 1.971 -2.115 -2.362 0.00 0.00 +0.006 C ATOM 20 C LIG 1 2.100 -2.817 -1.008 0.00 0.00 +0.009 C ATOM 21 C LIG 1 1.372 1.617 0.121 0.00 0.00 +0.029 A ATOM 22 C LIG 1 0.515 -1.955 -2.809 0.00 0.00 +0.113 C BRANCH 16 23 ATOM 23 C LIG 1 4.899 1.397 1.534 0.00 0.00 +0.036 C BRANCH 23 24 ATOM 24 C LIG 1 5.661 2.690 1.219 0.00 0.00 +0.020 C BRANCH 24 25 ATOM 25 C LIG 1 6.352 2.712 -0.155 0.00 0.00 +0.084 C BRANCH 25 26 ATOM 26 N LIG 1 7.283 1.593 -0.390 0.00 0.00 -0.308 NA ATOM 27 C LIG 1 7.709 1.587 -1.794 0.00 0.00 +0.104 C ATOM 28 C LIG 1 8.458 1.666 0.481 0.00 0.00 +0.104 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 29 ATOM 29 C LIG 1 -4.857 0.511 1.399 0.00 0.00 +0.062 C BRANCH 29 30 ATOM 30 C LIG 1 -6.327 0.134 1.571 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -7.178 0.197 0.452 0.00 0.00 +0.130 A ATOM 32 F LIG 1 -6.693 0.596 -0.733 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -8.524 -0.141 0.532 0.00 0.00 +0.077 A ATOM 34 C LIG 1 -9.038 -0.560 1.748 0.00 0.00 +0.126 A ATOM 35 F LIG 1 -10.333 -0.891 1.840 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -8.228 -0.646 2.876 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -6.875 -0.302 2.789 0.00 0.00 +0.010 A ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 -4.160 1.133 2.623 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -4.696 2.499 2.949 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -5.772 2.976 2.632 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.842 3.208 3.717 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -4.309 4.061 3.853 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 5 29 TORSDOF 11