REMARK Name = BDB036069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.708 1.329 -0.053 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.339 0.072 -0.185 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.779 -0.900 -1.015 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.587 -0.639 -1.698 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.052 0.596 -1.547 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.517 1.585 -0.734 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.532 -0.111 0.545 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.771 0.698 1.112 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.386 -1.195 0.546 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -4.229 -2.243 -0.078 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.616 -0.989 1.465 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.482 0.207 1.007 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -7.929 -0.365 1.018 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -8.872 0.434 0.166 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -9.727 1.165 0.995 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -10.626 2.076 0.470 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -10.695 2.205 -0.917 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -9.862 1.451 -1.756 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -11.817 3.312 -1.611 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -9.505 0.954 2.383 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -9.009 1.766 2.752 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -8.934 0.559 -1.214 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -8.655 -0.262 2.389 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -7.652 -1.811 0.553 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.506 -2.184 1.407 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -5.977 -2.948 0.969 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -6.225 1.532 1.707 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -6.223 2.716 0.947 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -6.432 2.642 -0.377 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -5.984 3.959 1.535 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -5.961 5.392 0.582 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -5.745 4.045 2.904 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -5.743 2.885 3.677 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.979 1.640 3.085 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -8.821 -2.806 0.691 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -8.813 -4.044 -0.253 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -9.041 -3.611 -1.713 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.510 -4.849 -0.165 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.981 -4.963 0.162 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 1.328 0.910 -2.244 0.00 0.00 +0.244 C ATOM 41 N LIG 1 2.177 -0.155 -2.474 0.00 0.00 -0.308 N ATOM 42 H LIG 1 1.999 -1.019 -1.980 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 1.593 2.069 -2.543 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 3.520 0.055 -3.000 0.00 0.00 +0.074 C ATOM 45 C LIG 1 4.469 0.541 -1.896 0.00 0.00 +0.038 C ATOM 46 C LIG 1 5.900 0.716 -2.420 0.00 0.00 +0.066 C ATOM 47 C LIG 1 6.410 -0.580 -3.062 0.00 0.00 +0.016 C ATOM 48 C LIG 1 5.468 -1.071 -4.158 0.00 0.00 +0.003 C ATOM 49 C LIG 1 4.041 -1.234 -3.643 0.00 0.00 +0.022 C BRANCH 46 50 ATOM 50 C LIG 1 6.796 1.138 -1.327 0.00 0.00 -0.094 C ATOM 51 C LIG 1 7.510 1.501 -0.432 0.00 0.00 -0.066 C BRANCH 51 52 ATOM 52 C LIG 1 8.347 1.943 0.638 0.00 0.00 +0.030 A ATOM 53 C LIG 1 9.584 1.371 0.873 0.00 0.00 -0.003 A ATOM 54 C LIG 1 10.298 0.287 0.141 0.00 0.00 +0.146 C ATOM 55 N LIG 1 11.502 0.095 0.941 0.00 0.00 -0.282 N ATOM 56 C LIG 1 11.618 1.055 1.935 0.00 0.00 +0.248 C ATOM 57 O LIG 1 12.555 1.262 2.681 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 10.374 1.831 1.926 0.00 0.00 +0.043 A ATOM 59 C LIG 1 9.985 2.856 2.768 0.00 0.00 +0.013 A ATOM 60 C LIG 1 8.738 3.436 2.537 0.00 0.00 +0.002 A ATOM 61 C LIG 1 7.925 2.982 1.481 0.00 0.00 +0.017 A BRANCH 55 62 ATOM 62 C LIG 1 12.607 -0.731 0.465 0.00 0.00 +0.163 C ATOM 63 C LIG 1 13.586 0.093 -0.386 0.00 0.00 +0.240 C ATOM 64 O LIG 1 13.244 1.053 -1.075 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 14.880 -0.372 -0.439 0.00 0.00 -0.255 N ATOM 66 H LIG 1 15.517 0.159 -1.017 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 15.396 -1.501 0.146 0.00 0.00 +0.219 C ATOM 68 O LIG 1 16.556 -1.847 -0.061 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 14.445 -2.329 0.977 0.00 0.00 +0.098 C ATOM 70 C LIG 1 13.348 -1.466 1.581 0.00 0.00 +0.041 C ENDBRANCH 55 62 ENDBRANCH 51 52 ENDBRANCH 46 50 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 72 ATOM 71 C LIG 1 -1.908 3.576 0.715 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.346 2.222 0.779 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 11