REMARK Name = BDB036079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.749 -2.488 -1.412 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.887 -1.926 -2.036 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.809 -1.481 -3.357 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.605 -1.578 -4.057 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.524 -2.107 -3.428 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.452 -2.588 -2.116 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.792 -2.186 -4.185 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.909 -1.575 -3.648 0.00 0.00 -0.296 N ATOM 9 C LIG 1 2.949 -0.622 -2.542 0.00 0.00 +0.124 C ATOM 10 C LIG 1 4.277 0.120 -2.715 0.00 0.00 +0.083 C ATOM 11 C LIG 1 5.153 -0.925 -3.408 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.176 -1.606 -4.354 0.00 0.00 +0.109 C ATOM 13 O LIG 1 1.796 -2.777 -5.261 0.00 0.00 -0.270 OA BRANCH 10 14 ATOM 14 C LIG 1 4.843 0.577 -1.442 0.00 0.00 -0.092 C ATOM 15 C LIG 1 5.317 0.948 -0.402 0.00 0.00 -0.066 C BRANCH 15 16 ATOM 16 C LIG 1 5.910 1.378 0.824 0.00 0.00 +0.030 A ATOM 17 C LIG 1 7.282 1.344 1.003 0.00 0.00 -0.003 A ATOM 18 C LIG 1 8.359 0.922 0.061 0.00 0.00 +0.146 C ATOM 19 N LIG 1 9.564 1.067 0.871 0.00 0.00 -0.282 N ATOM 20 C LIG 1 9.296 1.616 2.115 0.00 0.00 +0.248 C ATOM 21 O LIG 1 10.088 1.916 2.987 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 7.840 1.767 2.208 0.00 0.00 +0.043 A ATOM 23 C LIG 1 7.081 2.234 3.264 0.00 0.00 +0.013 A ATOM 24 C LIG 1 5.696 2.270 3.091 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.115 1.845 1.880 0.00 0.00 +0.017 A BRANCH 19 26 ATOM 26 C LIG 1 10.923 0.829 0.380 0.00 0.00 +0.163 C ATOM 27 C LIG 1 10.986 0.553 -1.129 0.00 0.00 +0.240 C ATOM 28 O LIG 1 10.758 1.416 -1.976 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 11.157 -0.756 -1.510 0.00 0.00 -0.255 N ATOM 30 H LIG 1 11.100 -0.928 -2.505 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 11.011 -1.867 -0.719 0.00 0.00 +0.219 C ATOM 32 O LIG 1 10.826 -2.972 -1.220 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 11.004 -1.645 0.774 0.00 0.00 +0.098 C ATOM 34 C LIG 1 11.622 -0.305 1.137 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 15 16 ENDBRANCH 10 14 ENDBRANCH 5 7 BRANCH 2 35 ATOM 35 N LIG 1 -3.052 -1.840 -1.247 0.00 0.00 -0.281 N ATOM 36 H LIG 1 -2.929 -2.233 -0.318 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -4.262 -1.252 -1.554 0.00 0.00 +0.235 C ATOM 38 O LIG 1 -4.581 -0.760 -2.635 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.245 -1.254 -0.357 0.00 0.00 +0.149 C ATOM 40 C LIG 1 -4.705 -0.385 0.801 0.00 0.00 +0.061 C ATOM 41 C LIG 1 -5.939 0.460 1.223 0.00 0.00 +0.037 C ATOM 42 C LIG 1 -5.549 1.679 2.013 0.00 0.00 -0.017 A ATOM 43 C LIG 1 -5.854 1.458 3.360 0.00 0.00 +0.032 A ATOM 44 C LIG 1 -5.515 2.382 4.330 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -4.911 3.570 3.920 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -4.633 3.813 2.567 0.00 0.00 +0.020 A ATOM 47 CL LIG 1 -4.490 4.758 5.095 0.00 0.00 -0.083 Cl ATOM 48 N LIG 1 -6.407 0.175 3.603 0.00 0.00 -0.343 N ATOM 49 H LIG 1 -7.137 0.215 4.312 0.00 0.00 +0.146 HD ATOM 50 C LIG 1 -4.946 2.857 1.599 0.00 0.00 +0.007 A ATOM 51 C LIG 1 -6.873 -0.227 2.260 0.00 0.00 +0.115 C ATOM 52 C LIG 1 -6.587 0.699 -0.162 0.00 0.00 +0.068 C ATOM 53 N LIG 1 -6.549 -0.648 -0.760 0.00 0.00 -0.301 NA ATOM 54 H LIG 1 -6.538 -0.566 -1.784 0.00 0.00 +0.123 HD BRANCH 40 55 ATOM 55 C LIG 1 -3.909 -1.117 1.867 0.00 0.00 -0.005 A ATOM 56 C LIG 1 -2.721 -0.540 2.349 0.00 0.00 +0.145 A ATOM 57 F LIG 1 -2.311 0.636 1.845 0.00 0.00 -0.204 F ATOM 58 C LIG 1 -1.941 -1.180 3.314 0.00 0.00 +0.076 A ATOM 59 CL LIG 1 -0.467 -0.476 3.858 0.00 0.00 -0.081 Cl ATOM 60 C LIG 1 -2.338 -2.411 3.825 0.00 0.00 +0.023 A ATOM 61 C LIG 1 -3.514 -3.001 3.364 0.00 0.00 +0.002 A ATOM 62 C LIG 1 -4.291 -2.361 2.392 0.00 0.00 +0.007 A ENDBRANCH 40 55 BRANCH 52 63 ATOM 63 C LIG 1 -8.001 1.313 -0.151 0.00 0.00 +0.025 C BRANCH 63 64 ATOM 64 C LIG 1 -8.593 1.834 -1.496 0.00 0.00 -0.036 C ATOM 65 C LIG 1 -9.885 2.613 -1.161 0.00 0.00 +0.010 C ATOM 66 C LIG 1 -7.627 2.791 -2.213 0.00 0.00 +0.010 C ATOM 67 C LIG 1 -8.973 0.688 -2.448 0.00 0.00 +0.010 C ENDBRANCH 63 64 ENDBRANCH 52 63 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 1 69 ATOM 68 C LIG 1 0.225 -3.298 0.611 0.00 0.00 +0.277 C ATOM 69 O LIG 1 -0.935 -2.902 -0.112 0.00 0.00 -0.493 OA ENDBRANCH 1 69 TORSDOF 10