REMARK Name = BDB061801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.344 0.103 0.377 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.024 0.246 1.327 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -5.411 0.228 -0.894 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -4.245 0.785 -0.171 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -3.002 0.489 -0.753 0.00 0.00 +0.149 A ATOM 6 C LIG 1 -2.906 0.347 -2.138 0.00 0.00 +0.095 A ATOM 7 C LIG 1 -1.631 0.129 -2.614 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -0.537 0.035 -1.834 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 -0.714 0.179 -0.516 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -4.056 0.451 -2.973 0.00 0.00 -0.269 N ATOM 11 C LIG 1 -3.907 0.547 -4.414 0.00 0.00 +0.138 C ATOM 12 N LIG 1 -1.915 0.406 0.041 0.00 0.00 -0.197 NA ATOM 13 C LIG 1 -5.326 0.534 -2.405 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.344 0.743 -3.069 0.00 0.00 -0.273 OA BRANCH 3 16 ATOM 15 C LIG 1 -6.903 -1.830 -1.093 0.00 0.00 +0.006 C ATOM 16 C LIG 1 -5.543 -1.291 -0.666 0.00 0.00 +0.028 C ENDBRANCH 3 16 BRANCH 4 17 ATOM 17 C LIG 1 -4.270 0.839 1.296 0.00 0.00 +0.149 C BRANCH 17 18 ATOM 18 C LIG 1 -5.521 1.430 1.898 0.00 0.00 +0.007 A ATOM 19 S LIG 1 -6.538 0.485 2.899 0.00 0.00 -0.097 S ATOM 20 C LIG 1 -7.630 1.781 3.134 0.00 0.00 -0.013 A ATOM 21 C LIG 1 -8.841 1.588 3.980 0.00 0.00 +0.051 C ATOM 22 C LIG 1 -7.223 2.917 2.466 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -6.006 2.715 1.755 0.00 0.00 +0.013 A ENDBRANCH 17 18 ENDBRANCH 4 17 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 C LIG 1 1.727 -0.106 0.263 0.00 0.00 +0.076 A ATOM 25 C LIG 1 2.506 -0.103 1.445 0.00 0.00 +0.142 A ATOM 26 C LIG 1 3.890 -0.320 1.391 0.00 0.00 +0.059 A ATOM 27 C LIG 1 4.530 -0.538 0.163 0.00 0.00 +0.021 A ATOM 28 C LIG 1 3.760 -0.521 -1.005 0.00 0.00 +0.013 A ATOM 29 C LIG 1 2.378 -0.314 -0.955 0.00 0.00 +0.028 A BRANCH 27 30 ATOM 30 C LIG 1 5.974 -0.772 0.063 0.00 0.00 +0.139 A ATOM 31 N LIG 1 6.747 -1.286 1.079 0.00 0.00 -0.338 N ATOM 32 H LIG 1 6.410 -1.571 1.986 0.00 0.00 +0.167 HD ATOM 33 C LIG 1 8.045 -1.388 0.647 0.00 0.00 +0.067 A ATOM 34 C LIG 1 8.011 -0.925 -0.664 0.00 0.00 +0.102 A ATOM 35 C LIG 1 9.206 -0.898 -1.410 0.00 0.00 +0.064 A ATOM 36 C LIG 1 10.390 -1.347 -0.794 0.00 0.00 +0.015 A ATOM 37 C LIG 1 10.385 -1.808 0.525 0.00 0.00 +0.003 A ATOM 38 C LIG 1 9.207 -1.839 1.277 0.00 0.00 +0.028 A ATOM 39 N LIG 1 6.722 -0.559 -1.005 0.00 0.00 -0.227 NA BRANCH 35 40 ATOM 40 C LIG 1 9.254 -0.416 -2.810 0.00 0.00 +0.244 C ATOM 41 O LIG 1 10.299 -0.405 -3.449 0.00 0.00 -0.270 OA ATOM 42 N LIG 1 8.086 0.021 -3.365 0.00 0.00 -0.325 N ATOM 43 H LIG 1 8.090 0.366 -4.312 0.00 0.00 +0.145 HD ATOM 44 H LIG 1 7.219 0.023 -2.831 0.00 0.00 +0.145 HD ENDBRANCH 35 40 ENDBRANCH 27 30 BRANCH 25 45 ATOM 45 O LIG 1 1.792 0.116 2.604 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 2.531 0.288 3.806 0.00 0.00 +0.277 C ENDBRANCH 25 45 ENDBRANCH 1 24 TORSDOF 8