REMARK Name = BDB021114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.575 -2.872 -1.525 0.00 0.00 -0.376 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.212 -1.595 -1.613 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -0.570 -0.498 -0.752 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 0.858 -0.464 -0.867 0.00 0.00 -0.376 OA BRANCH 4 5 ATOM 5 C LIG 1 1.330 0.172 -2.062 0.00 0.00 +0.178 C BRANCH 5 6 ATOM 6 C LIG 1 1.589 1.657 -1.789 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 N LIG 1 2.567 1.831 -0.724 0.00 0.00 -0.310 N ATOM 8 H LIG 1 2.247 1.528 0.190 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.921 1.729 -0.990 0.00 0.00 +0.251 C ATOM 10 O LIG 1 4.377 1.717 -2.131 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 4.792 1.670 0.273 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 6.059 1.060 0.100 0.00 0.00 -0.482 OA BRANCH 12 13 ATOM 13 C LIG 1 7.123 1.837 -0.234 0.00 0.00 +0.134 A ATOM 14 C LIG 1 8.388 1.311 -0.027 0.00 0.00 +0.091 A ATOM 15 C LIG 1 8.824 0.024 0.529 0.00 0.00 +0.258 C ATOM 16 N LIG 1 10.195 0.026 0.505 0.00 0.00 -0.222 N ATOM 17 C LIG 1 10.685 1.196 0.001 0.00 0.00 +0.255 C ATOM 18 O LIG 1 11.841 1.549 -0.119 0.00 0.00 -0.270 OA ATOM 19 O LIG 1 8.093 -0.867 0.917 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 9.533 2.019 -0.351 0.00 0.00 +0.053 A ATOM 21 C LIG 1 9.490 3.284 -0.903 0.00 0.00 +0.014 A ATOM 22 C LIG 1 8.228 3.831 -1.134 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.056 3.114 -0.807 0.00 0.00 +0.046 A BRANCH 16 24 ATOM 24 C LIG 1 11.002 -1.077 1.007 0.00 0.00 +0.171 C ATOM 25 C LIG 1 11.845 -0.592 2.184 0.00 0.00 +0.240 C ATOM 26 O LIG 1 11.360 -0.023 3.161 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 13.202 -0.777 2.092 0.00 0.00 -0.255 N ATOM 28 H LIG 1 13.736 -0.441 2.881 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 13.934 -0.958 0.948 0.00 0.00 +0.219 C ATOM 30 O LIG 1 15.158 -0.842 0.964 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 13.173 -1.242 -0.323 0.00 0.00 +0.098 C ATOM 32 C LIG 1 11.800 -1.832 -0.055 0.00 0.00 +0.041 C ENDBRANCH 16 24 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -0.515 -3.468 -0.230 0.00 0.00 +0.178 C BRANCH 33 34 ATOM 34 C LIG 1 -1.879 -3.874 0.340 0.00 0.00 +0.132 C BRANCH 34 36 ATOM 35 C LIG 1 -3.798 -2.412 0.950 0.00 0.00 +0.216 C ATOM 36 N LIG 1 -2.491 -2.821 1.139 0.00 0.00 -0.313 N ATOM 37 H LIG 1 -1.984 -2.484 1.947 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -4.521 -2.888 0.083 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.243 -1.366 1.966 0.00 0.00 +0.130 C BRANCH 39 47 ATOM 40 C LIG 1 -10.053 3.891 0.809 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -9.038 2.809 0.626 0.00 0.00 -0.008 A ATOM 42 C LIG 1 -9.052 1.516 1.129 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -10.138 0.988 2.021 0.00 0.00 +0.045 C ATOM 44 C LIG 1 -7.892 0.754 0.680 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -7.676 -0.685 0.876 0.00 0.00 +0.076 C ATOM 46 N LIG 1 -6.556 -1.192 1.243 0.00 0.00 -0.271 NA ATOM 47 C LIG 1 -5.344 -0.416 1.468 0.00 0.00 +0.183 C ATOM 48 C LIG 1 -4.897 0.357 0.267 0.00 0.00 +0.163 A ATOM 49 N LIG 1 -5.705 1.277 -0.383 0.00 0.00 -0.275 N ATOM 50 C LIG 1 -4.873 1.815 -1.361 0.00 0.00 +0.135 A ATOM 51 C LIG 1 -5.278 2.744 -2.443 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -3.661 1.312 -1.240 0.00 0.00 -0.134 NA ATOM 53 N LIG 1 -3.672 0.415 -0.217 0.00 0.00 -0.132 NA ATOM 54 C LIG 1 -7.016 1.580 -0.001 0.00 0.00 +0.097 A ATOM 55 S LIG 1 -7.632 3.127 -0.282 0.00 0.00 -0.075 S BRANCH 45 56 ATOM 56 C LIG 1 -8.809 -1.621 0.601 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -9.714 -1.378 -0.442 0.00 0.00 +0.011 A ATOM 58 C LIG 1 -10.753 -2.279 -0.690 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -10.882 -3.424 0.094 0.00 0.00 +0.041 A ATOM 60 CL LIG 1 -12.166 -4.527 -0.212 0.00 0.00 -0.084 Cl ATOM 61 C LIG 1 -9.975 -3.684 1.120 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -8.933 -2.787 1.369 0.00 0.00 +0.011 A ENDBRANCH 45 56 ENDBRANCH 39 47 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16