REMARK Name = BDB021118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 -0.760 -2.680 0.00 0.00 +0.215 C ATOM 2 N LIG 1 0.135 -0.833 -1.857 0.00 0.00 -0.315 N ATOM 3 H LIG 1 0.248 -0.118 -1.134 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.283 -1.644 -3.471 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.778 0.507 -2.539 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -7.669 -1.649 2.176 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -6.548 -0.886 1.541 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -6.537 -0.232 0.317 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -7.702 -0.227 -0.629 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -5.264 0.444 0.084 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -4.961 1.383 -1.010 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -3.862 1.368 -1.684 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -2.827 0.361 -1.433 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -2.239 0.563 -0.070 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -2.988 0.383 1.081 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -2.054 0.500 2.104 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -2.330 0.449 3.560 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -0.867 0.759 1.591 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -0.984 0.811 0.237 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -4.360 0.105 1.079 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -5.049 -0.775 2.346 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -5.962 2.446 -1.336 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.100 2.863 -2.668 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -7.029 3.850 -3.003 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -7.812 4.429 -2.005 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -8.965 5.636 -2.418 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -7.664 4.039 -0.673 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -6.734 3.053 -0.336 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 1.033 -1.967 -1.863 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 0.659 -3.013 -0.810 0.00 0.00 +0.022 C BRANCH 30 31 ATOM 31 C LIG 1 0.866 -2.564 0.642 0.00 0.00 +0.042 C BRANCH 31 32 ATOM 32 C LIG 1 2.305 -2.175 1.001 0.00 0.00 +0.229 C BRANCH 32 33 ATOM 33 O LIG 1 3.175 -3.280 0.731 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 4.262 -2.973 -0.030 0.00 0.00 +0.133 A ATOM 35 C LIG 1 5.228 -2.030 0.267 0.00 0.00 +0.091 A ATOM 36 C LIG 1 5.423 -1.121 1.403 0.00 0.00 +0.258 C ATOM 37 N LIG 1 6.587 -0.429 1.171 0.00 0.00 -0.222 N ATOM 38 C LIG 1 7.136 -0.767 -0.033 0.00 0.00 +0.255 C ATOM 39 O LIG 1 8.119 -0.314 -0.585 0.00 0.00 -0.270 OA ATOM 40 O LIG 1 4.687 -1.018 2.367 0.00 0.00 -0.269 OA ATOM 41 C LIG 1 6.295 -1.822 -0.596 0.00 0.00 +0.053 A ATOM 42 C LIG 1 6.469 -2.538 -1.769 0.00 0.00 +0.014 A ATOM 43 C LIG 1 5.526 -3.521 -2.060 0.00 0.00 +0.004 A ATOM 44 C LIG 1 4.439 -3.742 -1.191 0.00 0.00 +0.046 A BRANCH 37 45 ATOM 45 C LIG 1 7.030 0.668 2.022 0.00 0.00 +0.171 C ATOM 46 C LIG 1 6.575 2.000 1.413 0.00 0.00 +0.240 C ATOM 47 O LIG 1 5.647 2.107 0.614 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 7.241 3.119 1.866 0.00 0.00 -0.255 N ATOM 49 H LIG 1 6.932 4.001 1.478 0.00 0.00 +0.158 HD ATOM 50 C LIG 1 8.364 3.170 2.656 0.00 0.00 +0.219 C ATOM 51 O LIG 1 8.905 4.240 2.925 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 8.858 1.856 3.215 0.00 0.00 +0.098 C ATOM 53 C LIG 1 8.536 0.703 2.272 0.00 0.00 +0.041 C ENDBRANCH 37 45 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10