REMARK Name = BDB057698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.131 -1.239 1.516 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.229 -0.041 0.783 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.208 0.080 -0.219 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.104 -0.962 -0.483 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.011 -2.136 0.269 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.032 -2.274 1.258 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.876 -1.282 2.444 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.075 -2.467 3.214 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 0.423 -3.689 5.319 0.00 0.00 +0.007 C ATOM 10 C LIG 1 0.191 -2.460 4.459 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.718 1.109 1.023 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.991 0.868 0.383 0.00 0.00 -0.307 N ATOM 13 H LIG 1 2.349 -0.074 0.465 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.891 1.896 0.210 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.638 3.069 0.459 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 4.243 1.507 -0.278 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.443 0.376 -1.078 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.730 0.052 -1.524 0.00 0.00 +0.010 A ATOM 19 C LIG 1 6.833 0.847 -1.179 0.00 0.00 -0.011 A ATOM 20 C LIG 1 6.618 1.988 -0.391 0.00 0.00 +0.010 A ATOM 21 C LIG 1 5.333 2.318 0.053 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 8.172 0.495 -1.669 0.00 0.00 +0.019 A ATOM 23 S LIG 1 9.512 0.468 -0.595 0.00 0.00 -0.097 S ATOM 24 C LIG 1 10.587 -0.013 -1.834 0.00 0.00 +0.046 A ATOM 25 C LIG 1 9.947 -0.160 -3.043 0.00 0.00 +0.008 A ATOM 26 C LIG 1 8.554 0.127 -2.946 0.00 0.00 +0.016 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 27 ATOM 27 C LIG 1 -3.168 -0.811 -1.545 0.00 0.00 +0.050 C BRANCH 27 28 ATOM 28 C LIG 1 -4.361 0.042 -1.088 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 C LIG 1 -5.115 -0.694 -0.007 0.00 0.00 +0.308 C ATOM 30 O LIG 1 -5.638 -1.794 -0.107 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.173 -0.009 1.151 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -5.692 -0.581 1.752 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -5.305 0.312 -2.271 0.00 0.00 +0.050 C BRANCH 33 34 ATOM 34 C LIG 1 -6.408 1.290 -1.942 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -7.707 0.835 -1.681 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -8.723 1.738 -1.365 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.450 3.103 -1.305 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.160 3.567 -1.560 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.143 2.665 -1.876 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 13