REMARK Name = BDB043582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.178 0.636 -1.956 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.184 0.325 -1.311 0.00 0.00 +0.235 C ATOM 3 N LIG 1 1.280 0.778 -2.010 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.166 1.025 -2.987 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.280 -0.286 -0.245 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.642 0.442 -1.589 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.639 1.438 -2.217 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.374 2.919 -1.855 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.356 3.827 -2.615 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.141 5.303 -2.287 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.222 5.559 -0.786 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.264 4.661 -0.013 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.471 3.185 -0.344 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.950 -1.041 -1.936 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 2.900 -1.221 -3.360 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 2.926 -2.191 -3.500 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.319 -1.491 -1.408 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 4.380 -3.007 -1.279 0.00 0.00 +0.218 C ATOM 19 N LIG 1 5.444 -3.525 -0.551 0.00 0.00 -0.297 N ATOM 20 C LIG 1 5.539 -4.982 -0.418 0.00 0.00 +0.139 C ATOM 21 C LIG 1 6.301 -5.399 0.856 0.00 0.00 +0.137 C ATOM 22 O LIG 1 7.568 -4.720 0.939 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 7.445 -3.294 0.891 0.00 0.00 +0.179 C ATOM 24 C LIG 1 6.722 -2.828 -0.373 0.00 0.00 +0.136 C ATOM 25 O LIG 1 3.520 -3.727 -1.790 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 5.444 -5.220 2.125 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 6.181 -5.511 3.436 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 6.603 -6.899 3.573 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 5.819 -7.526 3.399 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 7.317 -7.113 2.877 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -2.209 0.357 -0.948 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.851 -0.098 -0.108 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.321 1.153 -0.790 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -3.597 2.115 -1.508 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.231 0.735 0.368 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.386 1.893 1.301 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.570 2.755 0.781 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -3.103 2.169 2.338 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -1.891 2.132 1.557 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -3.439 3.304 3.160 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -3.174 0.779 3.277 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -1.958 0.516 4.115 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -2.262 0.693 5.605 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -3.276 -0.205 6.082 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -4.269 -0.514 5.093 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -4.444 0.597 4.054 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.599 0.348 -0.221 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -6.458 -0.426 0.753 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -7.443 0.225 1.506 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -8.207 -0.484 2.433 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.996 -1.849 2.614 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.023 -2.507 1.864 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.257 -1.800 0.938 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 -1.371 -0.224 -3.217 0.00 0.00 +0.120 C BRANCH 54 56 ATOM 55 C LIG 1 -3.524 0.689 -4.499 0.00 0.00 -0.083 C ATOM 56 C LIG 1 -2.544 0.224 -3.983 0.00 0.00 -0.098 C BRANCH 55 57 ATOM 57 C LIG 1 -4.730 1.374 -4.968 0.00 0.00 +0.193 C BRANCH 57 60 ATOM 58 C LIG 1 -6.726 3.805 -2.872 0.00 0.00 +0.109 C ATOM 59 C LIG 1 -6.372 2.947 -4.058 0.00 0.00 +0.211 C ATOM 60 N LIG 1 -5.243 2.188 -3.893 0.00 0.00 -0.305 N ATOM 61 H LIG 1 -4.638 2.352 -3.089 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 -7.049 2.940 -5.082 0.00 0.00 -0.276 OA ENDBRANCH 57 60 ENDBRANCH 55 57 ENDBRANCH 54 56 ENDBRANCH 1 54 TORSDOF 22