REMARK Name = BDB051513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.447 -0.374 -1.017 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.071 0.772 -1.498 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.320 1.915 -1.782 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.043 1.970 -1.531 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.678 0.846 -0.983 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.057 0.990 -0.732 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.718 2.124 -1.029 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.002 3.122 -1.553 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.692 3.102 -1.812 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.082 -0.327 -0.735 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.933 -2.016 -1.778 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.062 -1.562 -0.743 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.768 -0.096 -0.153 0.00 0.00 -0.297 N ATOM 14 H LIG 1 2.271 -0.431 0.670 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.162 -0.224 0.043 0.00 0.00 +0.068 A ATOM 16 C LIG 1 4.632 -1.006 1.106 0.00 0.00 +0.145 A ATOM 17 F LIG 1 3.745 -1.571 1.942 0.00 0.00 -0.204 F ATOM 18 C LIG 1 5.992 -1.204 1.337 0.00 0.00 +0.050 A ATOM 19 C LIG 1 6.946 -0.628 0.488 0.00 0.00 +0.010 A ATOM 20 C LIG 1 6.483 0.117 -0.609 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.112 0.307 -0.831 0.00 0.00 +0.027 A BRANCH 19 22 ATOM 22 C LIG 1 8.377 -0.842 0.774 0.00 0.00 +0.110 A ATOM 23 S LIG 1 9.589 0.227 0.178 0.00 0.00 -0.067 S ATOM 24 C LIG 1 10.809 -0.686 0.971 0.00 0.00 +0.040 A ATOM 25 C LIG 1 10.209 -1.748 1.648 0.00 0.00 +0.079 A ATOM 26 C LIG 1 11.028 -2.636 2.375 0.00 0.00 +0.029 A ATOM 27 C LIG 1 12.413 -2.444 2.402 0.00 0.00 +0.002 A ATOM 28 C LIG 1 12.989 -1.377 1.722 0.00 0.00 +0.001 A ATOM 29 C LIG 1 12.198 -0.480 0.996 0.00 0.00 +0.017 A ATOM 30 N LIG 1 8.831 -1.818 1.537 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.415 0.825 -1.746 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.135 1.192 -0.558 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.454 1.848 -0.969 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.406 0.924 -1.744 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.429 0.177 -1.013 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -8.558 0.971 -0.510 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.490 1.397 0.977 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.106 0.332 1.922 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -9.199 -0.616 2.127 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.893 -0.344 1.426 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -6.956 -0.816 -0.046 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9