REMARK Name = BDB052894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.027 1.096 0.793 0.00 0.00 +0.143 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.317 0.623 0.141 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -1.991 0.628 -0.820 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.445 0.812 1.183 0.00 0.00 +0.231 C ATOM 5 O LIG 1 -1.801 0.741 2.358 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.710 0.234 0.335 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.202 -0.430 -0.967 0.00 0.00 +0.233 C ATOM 8 N LIG 1 -5.397 -1.093 -0.988 0.00 0.00 -0.314 N ATOM 9 H LIG 1 -5.558 -1.523 -1.893 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.544 -0.366 -2.011 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.064 -1.705 0.149 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 -7.549 -1.900 -0.133 0.00 0.00 +0.023 C BRANCH 12 13 ATOM 13 C LIG 1 -8.255 -2.562 1.050 0.00 0.00 +0.036 C BRANCH 13 14 ATOM 14 C LIG 1 -9.730 -2.732 0.790 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -10.204 -3.847 0.086 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -11.567 -3.993 -0.175 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -12.469 -3.025 0.264 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -12.008 -1.911 0.962 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.645 -1.762 1.222 0.00 0.00 +0.003 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -4.601 1.395 0.818 0.00 0.00 +0.035 C BRANCH 20 21 ATOM 21 C LIG 1 -4.419 2.775 0.142 0.00 0.00 -0.012 C ATOM 22 C LIG 1 -4.663 2.730 -1.368 0.00 0.00 +0.007 C BRANCH 21 24 ATOM 23 C LIG 1 -5.108 4.102 2.239 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -5.360 3.834 0.761 0.00 0.00 -0.000 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 0.274 2.494 0.171 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -0.162 3.610 1.127 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -0.335 2.727 -1.214 0.00 0.00 +0.009 C ENDBRANCH 1 25 BRANCH 1 28 ATOM 28 N LIG 1 0.563 0.025 -0.091 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 -0.082 -0.123 -0.869 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 0.698 -1.257 0.629 0.00 0.00 +0.114 C BRANCH 30 31 ATOM 31 C LIG 1 1.523 -2.290 -0.171 0.00 0.00 +0.145 C BRANCH 31 32 ATOM 32 O LIG 1 1.217 -2.175 -1.572 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 1.415 -1.246 -1.796 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 3.067 -2.216 0.045 0.00 0.00 +0.081 C BRANCH 34 35 ATOM 35 N LIG 1 3.697 -3.283 -0.757 0.00 0.00 -0.325 NA ATOM 36 H LIG 1 3.344 -3.188 -1.715 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 3.334 -4.187 -0.453 0.00 0.00 +0.119 HD ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 3.695 -0.858 -0.327 0.00 0.00 +0.021 C BRANCH 38 39 ATOM 39 C LIG 1 5.170 -0.679 0.070 0.00 0.00 +0.006 C BRANCH 39 40 ATOM 40 C LIG 1 6.169 -1.437 -0.808 0.00 0.00 +0.035 C BRANCH 40 41 ATOM 41 C LIG 1 7.585 -0.965 -0.569 0.00 0.00 -0.047 A ATOM 42 C LIG 1 8.328 -1.464 0.506 0.00 0.00 +0.004 A ATOM 43 C LIG 1 9.634 -1.019 0.733 0.00 0.00 +0.009 A ATOM 44 C LIG 1 10.231 -0.064 -0.105 0.00 0.00 -0.018 A ATOM 45 C LIG 1 9.474 0.435 -1.176 0.00 0.00 +0.009 A ATOM 46 C LIG 1 8.166 -0.006 -1.405 0.00 0.00 +0.004 A BRANCH 44 47 ATOM 47 C LIG 1 11.609 0.398 0.131 0.00 0.00 -0.018 A ATOM 48 C LIG 1 12.576 0.338 -0.886 0.00 0.00 +0.008 A ATOM 49 C LIG 1 13.885 0.774 -0.662 0.00 0.00 +0.001 A ATOM 50 C LIG 1 14.248 1.281 0.583 0.00 0.00 +0.000 A ATOM 51 C LIG 1 13.305 1.351 1.604 0.00 0.00 +0.001 A ATOM 52 C LIG 1 11.997 0.912 1.380 0.00 0.00 +0.008 A ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 22