REMARK Name = BDB050537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.596 -1.499 0.549 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -2.321 -0.962 -0.805 0.00 0.00 +0.125 C ATOM 3 C LIG 1 -0.974 -1.442 -1.383 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.162 -1.213 -0.464 0.00 0.00 -0.309 N ATOM 5 C LIG 1 -0.163 -1.399 0.968 0.00 0.00 +0.125 C ATOM 6 C LIG 1 -1.462 -2.195 1.185 0.00 0.00 +0.125 C ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -7.228 2.004 0.279 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -5.832 2.139 0.404 0.00 0.00 +0.162 A ATOM 9 C LIG 1 -5.018 0.999 0.497 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -5.594 -0.290 0.455 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -6.982 -0.386 0.353 0.00 0.00 +0.052 A ATOM 12 N LIG 1 -7.295 -1.725 0.379 0.00 0.00 -0.339 N ATOM 13 H LIG 1 -8.224 -2.116 0.339 0.00 0.00 +0.167 HD ATOM 14 C LIG 1 -6.162 -2.476 0.496 0.00 0.00 +0.144 A ATOM 15 N LIG 1 -6.154 -3.814 0.576 0.00 0.00 -0.218 NA ATOM 16 C LIG 1 -4.905 -4.284 0.697 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -3.755 -3.585 0.712 0.00 0.00 -0.220 NA ATOM 18 C LIG 1 -3.795 -2.231 0.593 0.00 0.00 +0.134 A ATOM 19 C LIG 1 -5.069 -1.625 0.511 0.00 0.00 +0.066 A ATOM 20 C LIG 1 -7.821 0.733 0.258 0.00 0.00 +0.075 A BRANCH 7 22 ATOM 21 C LIG 1 -9.346 3.096 0.049 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -7.936 3.181 0.191 0.00 0.00 -0.491 OA ENDBRANCH 7 22 BRANCH 8 23 ATOM 23 O LIG 1 -5.353 3.428 0.428 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -3.954 3.610 0.590 0.00 0.00 +0.277 C ENDBRANCH 8 23 ENDBRANCH 1 18 BRANCH 4 25 ATOM 25 C LIG 1 1.495 -1.102 -0.912 0.00 0.00 +0.137 C ATOM 26 S LIG 1 1.959 -1.399 -2.501 0.00 0.00 -0.018 S BRANCH 25 27 ATOM 27 N LIG 1 2.343 -0.655 0.094 0.00 0.00 -0.297 N ATOM 28 H LIG 1 1.894 -0.002 0.722 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 3.746 -0.735 0.228 0.00 0.00 +0.033 A ATOM 30 C LIG 1 4.359 0.187 1.090 0.00 0.00 +0.025 A ATOM 31 C LIG 1 5.740 0.158 1.304 0.00 0.00 +0.030 A ATOM 32 C LIG 1 6.513 -0.808 0.661 0.00 0.00 +0.109 A ATOM 33 C LIG 1 5.913 -1.758 -0.168 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.530 -1.720 -0.378 0.00 0.00 +0.025 A BRANCH 32 35 ATOM 35 S LIG 1 8.265 -0.885 0.946 0.00 0.00 +0.075 S ATOM 36 O LIG 1 8.584 -2.286 1.139 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 8.628 0.085 1.958 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 N LIG 1 8.925 -0.463 -0.515 0.00 0.00 -0.184 N ATOM 39 H LIG 1 9.755 -0.988 -0.762 0.00 0.00 +0.177 HD BRANCH 38 40 ATOM 40 C LIG 1 9.011 0.888 -0.821 0.00 0.00 +0.235 A ATOM 41 N LIG 1 10.095 1.197 -1.540 0.00 0.00 -0.222 NA ATOM 42 C LIG 1 10.148 2.464 -1.990 0.00 0.00 +0.116 A ATOM 43 C LIG 1 9.151 3.388 -1.775 0.00 0.00 +0.039 A ATOM 44 C LIG 1 8.065 2.933 -1.065 0.00 0.00 +0.116 A ATOM 45 N LIG 1 7.960 1.677 -0.593 0.00 0.00 -0.222 NA ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 9