REMARK Name = BDB017532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.565 -0.962 -0.866 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.712 -0.747 0.535 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.311 -0.039 1.220 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -0.169 0.211 2.602 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.944 -0.228 3.316 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.942 -0.931 2.662 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.446 0.400 0.503 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -1.559 0.200 -0.872 0.00 0.00 +0.048 A ATOM 9 C LIG 1 1.827 -1.185 1.294 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.560 -0.486 -1.549 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.549 -1.635 -1.665 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.621 -0.724 -2.604 0.00 0.00 +0.075 S ATOM 13 O LIG 1 3.452 -1.634 -3.366 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.911 0.355 -3.255 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 3.684 0.025 -1.379 0.00 0.00 +0.109 A ATOM 16 C LIG 1 4.870 -0.616 -1.003 0.00 0.00 +0.031 A ATOM 17 C LIG 1 5.700 -0.025 -0.047 0.00 0.00 +0.034 A ATOM 18 C LIG 1 5.342 1.212 0.513 0.00 0.00 +0.126 A ATOM 19 C LIG 1 4.168 1.866 0.114 0.00 0.00 +0.034 A ATOM 20 C LIG 1 3.341 1.274 -0.843 0.00 0.00 +0.031 A BRANCH 18 21 ATOM 21 N LIG 1 6.207 1.827 1.529 0.00 0.00 +0.056 N ATOM 22 O LIG 1 7.171 1.164 1.939 0.00 0.00 -0.126 OA ATOM 23 O LIG 1 5.920 2.966 1.919 0.00 0.00 -0.126 OA ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 1.851 -3.057 -1.422 0.00 0.00 +0.251 C BRANCH 24 26 ATOM 25 O LIG 1 2.310 -4.983 -2.833 0.00 0.00 -0.249 OA ATOM 26 C LIG 1 1.740 -3.915 -2.663 0.00 0.00 +0.324 C BRANCH 26 27 ATOM 27 O LIG 1 0.877 -3.452 -3.591 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 0.957 -4.084 -4.335 0.00 0.00 +0.295 HD ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 O LIG 1 -2.424 1.101 1.169 0.00 0.00 -0.472 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.695 0.427 1.182 0.00 0.00 +0.311 C BRANCH 30 31 ATOM 31 C LIG 1 -4.672 1.129 0.252 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -4.688 2.529 0.137 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -5.597 3.161 -0.712 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.505 2.405 -1.450 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.508 1.016 -1.338 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.600 0.381 -0.490 0.00 0.00 +0.008 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -4.277 0.352 2.602 0.00 0.00 +0.351 C ATOM 38 O LIG 1 -5.253 -0.306 2.942 0.00 0.00 -0.246 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.631 1.095 3.527 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -4.151 0.957 4.346 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 12