REMARK Name = BDB034037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.676 -0.434 -0.903 0.00 0.00 -0.313 N ATOM 2 H LIG 1 5.123 -0.409 0.001 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 4.655 0.708 -1.676 0.00 0.00 +0.216 C ATOM 4 O LIG 1 3.865 0.833 -2.613 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.750 1.750 -1.397 0.00 0.00 +0.077 C ATOM 6 C LIG 1 6.153 1.941 0.065 0.00 0.00 +0.028 C ATOM 7 C LIG 1 5.029 2.578 0.876 0.00 0.00 +0.085 C ATOM 8 N LIG 1 4.575 3.861 0.315 0.00 0.00 -0.300 NA ATOM 9 C LIG 1 4.192 3.726 -1.101 0.00 0.00 +0.085 C ATOM 10 C LIG 1 5.321 3.119 -1.944 0.00 0.00 +0.028 C BRANCH 8 11 ATOM 11 C LIG 1 3.452 4.355 1.145 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 2.772 5.660 0.692 0.00 0.00 +0.175 C BRANCH 12 13 ATOM 13 O LIG 1 1.913 6.216 1.697 0.00 0.00 -0.376 OA BRANCH 13 14 ATOM 14 C LIG 1 0.796 5.385 2.021 0.00 0.00 +0.188 C BRANCH 14 15 ATOM 15 C LIG 1 -0.151 6.142 2.953 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 O LIG 1 -1.097 5.290 3.603 0.00 0.00 -0.375 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.096 4.778 2.723 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 -3.073 3.925 3.528 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 -3.998 3.286 2.649 0.00 0.00 -0.376 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.034 2.615 3.370 0.00 0.00 +0.178 C BRANCH 20 21 ATOM 21 C LIG 1 -5.896 1.796 2.406 0.00 0.00 +0.132 C BRANCH 21 22 ATOM 22 N LIG 1 -5.214 0.594 1.949 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -4.896 -0.073 2.639 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -5.073 0.281 0.614 0.00 0.00 +0.213 C ATOM 25 O LIG 1 -5.505 0.978 -0.298 0.00 0.00 -0.276 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.345 -1.033 0.398 0.00 0.00 +0.096 C BRANCH 26 27 ATOM 27 C LIG 1 -3.911 -1.222 -1.053 0.00 0.00 +0.009 C BRANCH 27 28 ATOM 28 C LIG 1 -3.214 -2.570 -1.258 0.00 0.00 +0.002 C BRANCH 28 29 ATOM 29 C LIG 1 -2.673 -2.719 -2.689 0.00 0.00 +0.016 C BRANCH 29 30 ATOM 30 C LIG 1 -1.146 -2.900 -2.761 0.00 0.00 +0.069 C ATOM 31 C LIG 1 -0.562 -2.999 -4.181 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -0.341 -1.585 -4.755 0.00 0.00 +0.105 C ATOM 33 N LIG 1 -1.389 -1.463 -5.746 0.00 0.00 -0.294 N ATOM 34 H LIG 1 -1.455 -0.728 -6.438 0.00 0.00 +0.151 HD ATOM 35 C LIG 1 -1.901 -2.705 -6.070 0.00 0.00 +0.300 C ATOM 36 O LIG 1 -2.631 -2.953 -7.010 0.00 0.00 -0.253 OA ATOM 37 C LIG 1 -0.383 -0.530 -3.657 0.00 0.00 +0.093 C ATOM 38 N LIG 1 -1.419 -3.621 -5.160 0.00 0.00 -0.294 N ATOM 39 H LIG 1 -1.661 -4.601 -5.227 0.00 0.00 +0.151 HD ATOM 40 S LIG 1 -0.253 -1.456 -2.111 0.00 0.00 -0.154 S ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 3.626 -1.429 -1.078 0.00 0.00 +0.126 C BRANCH 41 42 ATOM 42 C LIG 1 3.902 -2.720 -0.274 0.00 0.00 +0.093 C BRANCH 42 43 ATOM 43 C LIG 1 2.921 -3.881 -0.597 0.00 0.00 +0.011 C ATOM 44 C LIG 1 3.204 -5.145 0.234 0.00 0.00 +0.005 C ATOM 45 C LIG 1 2.152 -6.236 0.008 0.00 0.00 +0.000 C ATOM 46 C LIG 1 1.487 -6.174 -1.365 0.00 0.00 +0.000 C ATOM 47 C LIG 1 2.447 -5.652 -2.420 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.941 -4.239 -2.102 0.00 0.00 +0.005 C ENDBRANCH 42 43 BRANCH 42 50 ATOM 49 C LIG 1 3.138 -2.190 2.139 0.00 0.00 +0.234 C ATOM 50 N LIG 1 4.059 -2.472 1.174 0.00 0.00 -0.309 N ATOM 51 H LIG 1 4.872 -2.913 1.593 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 3.470 -2.390 3.314 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 1.778 -1.553 1.818 0.00 0.00 +0.165 C BRANCH 53 55 ATOM 54 C LIG 1 0.009 -3.181 2.437 0.00 0.00 +0.213 C ATOM 55 N LIG 1 0.814 -2.116 2.773 0.00 0.00 -0.304 N ATOM 56 H LIG 1 1.095 -2.061 3.748 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -0.075 -3.644 1.306 0.00 0.00 -0.276 OA BRANCH 54 59 ATOM 58 C LIG 1 -1.887 -2.756 4.017 0.00 0.00 +0.013 C ATOM 59 C LIG 1 -0.797 -3.727 3.596 0.00 0.00 +0.092 C ENDBRANCH 54 59 ENDBRANCH 53 55 BRANCH 53 60 ATOM 60 C LIG 1 1.930 -0.042 2.026 0.00 0.00 +0.094 C BRANCH 60 61 ATOM 61 C LIG 1 0.982 0.742 1.178 0.00 0.00 +0.082 A ATOM 62 S LIG 1 -0.664 0.922 1.622 0.00 0.00 -0.072 S ATOM 63 C LIG 1 -0.951 1.814 0.177 0.00 0.00 +0.039 A ATOM 64 C LIG 1 0.245 1.935 -0.529 0.00 0.00 +0.078 A ATOM 65 C LIG 1 0.238 2.620 -1.758 0.00 0.00 +0.029 A ATOM 66 C LIG 1 -0.958 3.156 -2.251 0.00 0.00 +0.006 A ATOM 67 C LIG 1 -2.153 3.039 -1.533 0.00 0.00 -0.044 A ATOM 68 C LIG 1 -2.150 2.364 -0.301 0.00 0.00 +0.021 A ATOM 69 N LIG 1 1.346 1.347 0.070 0.00 0.00 -0.244 NA BRANCH 67 70 ATOM 70 C LIG 1 -3.469 3.586 -2.064 0.00 0.00 +0.013 C ATOM 71 C LIG 1 -3.972 2.740 -3.237 0.00 0.00 +0.012 C ATOM 72 C LIG 1 -3.372 5.064 -2.453 0.00 0.00 +0.012 C ENDBRANCH 67 70 ENDBRANCH 60 61 ENDBRANCH 53 60 ENDBRANCH 49 53 ENDBRANCH 42 50 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 28