REMARK Name = BDB061676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.428 0.427 -0.099 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.143 -0.611 -1.192 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -2.873 -0.704 -2.185 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.077 -1.456 -1.081 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.099 -2.182 -1.790 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.307 -1.762 0.135 0.00 0.00 +0.169 C ATOM 7 C LIG 1 1.086 -2.322 -0.189 0.00 0.00 +0.101 C ATOM 8 S LIG 1 2.109 -1.174 -1.180 0.00 0.00 -0.154 S ATOM 9 C LIG 1 2.634 -0.006 0.124 0.00 0.00 +0.105 C ATOM 10 C LIG 1 2.768 1.396 -0.434 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.641 2.245 -0.535 0.00 0.00 +0.064 A ATOM 12 C LIG 1 1.740 3.519 -1.115 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.961 3.969 -1.604 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.083 3.150 -1.509 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.323 1.865 0.022 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.141 1.537 1.182 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.607 1.940 -0.956 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 4.011 1.866 -0.933 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.985 1.826 -0.553 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 5.244 1.068 -0.875 0.00 0.00 -0.018 A ATOM 21 C LIG 1 6.137 1.211 0.196 0.00 0.00 +0.009 A ATOM 22 C LIG 1 7.313 0.457 0.252 0.00 0.00 +0.005 A ATOM 23 C LIG 1 7.620 -0.457 -0.763 0.00 0.00 -0.037 A ATOM 24 C LIG 1 6.737 -0.593 -1.842 0.00 0.00 +0.005 A ATOM 25 C LIG 1 5.562 0.162 -1.896 0.00 0.00 +0.009 A BRANCH 23 26 ATOM 26 C LIG 1 8.896 -1.262 -0.712 0.00 0.00 +0.155 C BRANCH 26 27 ATOM 27 C LIG 1 10.095 -0.546 -1.284 0.00 0.00 +0.309 C ATOM 28 O LIG 1 10.178 0.605 -1.675 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 11.184 -1.347 -1.318 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 11.881 -0.773 -1.701 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 BRANCH 6 31 ATOM 31 C LIG 1 -1.065 -2.830 0.955 0.00 0.00 +0.236 C ATOM 32 N LIG 1 -0.875 -2.857 2.338 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -0.337 -1.730 3.089 0.00 0.00 +0.131 C ATOM 34 C LIG 1 -1.692 -3.787 3.102 0.00 0.00 +0.131 C ATOM 35 O LIG 1 -1.767 -3.668 0.379 0.00 0.00 -0.274 OA ENDBRANCH 6 31 BRANCH 1 37 ATOM 36 C LIG 1 -4.492 0.906 1.210 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -3.876 0.374 0.103 0.00 0.00 -0.300 N ATOM 38 H LIG 1 -4.448 0.213 -0.722 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -3.866 1.258 2.208 0.00 0.00 -0.274 OA BRANCH 36 43 ATOM 40 C LIG 1 -7.205 1.732 -2.369 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -6.523 1.868 -1.033 0.00 0.00 +0.213 C ATOM 42 N LIG 1 -6.586 0.781 -0.189 0.00 0.00 -0.290 N ATOM 43 C LIG 1 -6.030 0.855 1.174 0.00 0.00 +0.162 C ATOM 44 C LIG 1 -6.512 -0.436 1.843 0.00 0.00 +0.033 C ATOM 45 C LIG 1 -7.777 -0.794 1.076 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -7.445 -0.382 -0.348 0.00 0.00 +0.108 C ATOM 47 O LIG 1 -5.920 2.896 -0.728 0.00 0.00 -0.276 OA ENDBRANCH 36 43 ENDBRANCH 1 37 TORSDOF 7