REMARK Name = BDB058375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.412 -2.434 0.472 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.656 -3.074 -0.278 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.272 -1.360 0.600 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.922 -0.260 1.024 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.737 -1.667 0.234 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.400 -0.389 -0.023 0.00 0.00 -0.299 N ATOM 7 H LIG 1 3.185 0.332 0.655 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.589 0.043 -1.318 0.00 0.00 +0.261 C ATOM 9 O LIG 1 3.362 -0.673 -2.287 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 4.065 1.404 -1.431 0.00 0.00 +0.103 A ATOM 11 N LIG 1 4.729 2.105 -0.449 0.00 0.00 -0.351 N ATOM 12 H LIG 1 4.981 1.727 0.454 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 5.051 3.372 -0.879 0.00 0.00 +0.047 A ATOM 14 C LIG 1 4.602 3.482 -2.193 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.811 4.690 -2.886 0.00 0.00 +0.030 A ATOM 16 C LIG 1 5.463 5.739 -2.230 0.00 0.00 +0.042 A ATOM 17 C LIG 1 5.904 5.605 -0.915 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 5.724 7.223 -3.064 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 5.707 4.413 -0.212 0.00 0.00 +0.027 A ATOM 20 C LIG 1 4.001 2.240 -2.531 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 3.387 -2.421 1.406 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 4.850 -2.783 1.246 0.00 0.00 -0.045 A ATOM 23 C LIG 1 5.661 -2.856 2.393 0.00 0.00 +0.012 A ATOM 24 C LIG 1 7.019 -3.214 2.312 0.00 0.00 -0.018 A ATOM 25 C LIG 1 7.578 -3.519 1.052 0.00 0.00 -0.018 A ATOM 26 C LIG 1 8.933 -3.879 0.968 0.00 0.00 +0.008 A ATOM 27 C LIG 1 9.727 -3.937 2.115 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.177 -3.638 3.357 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.765 -3.461 -0.088 0.00 0.00 +0.009 A ATOM 30 C LIG 1 7.832 -3.279 3.456 0.00 0.00 +0.008 A ATOM 31 C LIG 1 5.417 -3.105 0.008 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.032 -2.299 0.706 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 -2.887 -0.839 -0.101 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.062 -0.579 0.872 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.670 -1.405 -0.387 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -1.172 -1.332 -1.512 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -3.568 0.018 -1.069 0.00 0.00 +0.159 C BRANCH 37 40 ATOM 38 N LIG 1 -5.151 1.909 -1.068 0.00 0.00 -0.314 N ATOM 39 H LIG 1 -4.921 1.987 -2.050 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -4.622 0.873 -0.328 0.00 0.00 +0.233 C ATOM 41 O LIG 1 -4.945 0.645 0.837 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -6.195 2.773 -0.552 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 -7.577 2.142 -0.714 0.00 0.00 +0.022 C BRANCH 43 45 ATOM 44 C LIG 1 -10.070 2.436 -0.720 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -8.733 3.108 -0.401 0.00 0.00 -0.016 C ATOM 46 C LIG 1 -8.723 3.576 1.054 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 47 ATOM 47 C LIG 1 -4.160 -0.772 -2.254 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 C LIG 1 -4.904 -2.055 -1.879 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 C LIG 1 -6.151 -1.773 -1.095 0.00 0.00 +0.305 C ATOM 50 O LIG 1 -7.085 -1.083 -1.468 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O LIG 1 -6.146 -2.345 0.121 0.00 0.00 -0.481 OA ATOM 52 H LIG 1 -6.950 -1.993 0.558 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 37 47 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 53 ATOM 53 C LIG 1 -1.439 -2.127 2.166 0.00 0.00 +0.152 C BRANCH 53 54 ATOM 54 C LIG 1 -1.131 -0.803 2.793 0.00 0.00 +0.307 C ATOM 55 O LIG 1 -0.370 -0.614 3.728 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 -1.860 0.200 2.273 0.00 0.00 -0.481 OA ATOM 57 H LIG 1 -1.525 0.998 2.739 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 32 53 ENDBRANCH 1 32 TORSDOF 19