REMARK Name = BDB050237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.865 -2.744 0.240 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.232 -2.063 -0.816 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.221 -1.100 -0.524 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.438 -0.480 -1.612 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.085 -0.740 -2.937 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.928 -1.638 -3.218 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.090 -0.831 0.862 0.00 0.00 +0.081 A ATOM 8 C LIG 1 -0.452 -1.632 1.885 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.201 -1.310 3.122 0.00 0.00 +0.068 A ATOM 10 C LIG 1 1.060 -0.252 2.856 0.00 0.00 +0.053 A ATOM 11 C LIG 1 2.018 0.413 3.792 0.00 0.00 +0.066 C ATOM 12 N LIG 1 0.817 0.144 1.551 0.00 0.00 -0.214 N ATOM 13 C LIG 1 -1.573 -2.294 -2.171 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.464 -2.555 1.562 0.00 0.00 +0.036 A ENDROOT BRANCH 9 15 ATOM 15 C LIG 1 0.037 -1.930 4.440 0.00 0.00 +0.260 C ATOM 16 N LIG 1 -0.210 -3.299 4.418 0.00 0.00 -0.249 N ATOM 17 H LIG 1 -0.086 -3.819 3.553 0.00 0.00 +0.169 HD ATOM 18 O LIG 1 0.160 -1.302 5.490 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 N LIG 1 -0.264 -4.024 5.635 0.00 0.00 -0.254 NA ATOM 20 H LIG 1 -1.238 -4.011 5.956 0.00 0.00 +0.140 HD ATOM 21 H LIG 1 0.226 -3.459 6.343 0.00 0.00 +0.140 HD ENDBRANCH 16 19 ENDBRANCH 9 15 BRANCH 12 22 ATOM 22 S LIG 1 1.281 1.683 0.934 0.00 0.00 +0.084 S ATOM 23 O LIG 1 0.307 2.022 -0.086 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 1.481 2.551 2.078 0.00 0.00 -0.148 OA BRANCH 22 25 ATOM 25 C LIG 1 2.863 1.478 0.159 0.00 0.00 +0.111 A ATOM 26 C LIG 1 3.637 0.330 0.325 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.865 0.236 -0.336 0.00 0.00 +0.047 A ATOM 28 C LIG 1 5.326 1.271 -1.157 0.00 0.00 +0.121 A ATOM 29 C LIG 1 4.547 2.417 -1.311 0.00 0.00 +0.047 A ATOM 30 C LIG 1 3.316 2.522 -0.656 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 6.542 1.032 -1.730 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 7.079 1.988 -2.644 0.00 0.00 +0.225 C ATOM 33 C LIG 1 7.876 3.051 -1.909 0.00 0.00 +0.048 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 12 22 BRANCH 1 34 ATOM 34 N LIG 1 -2.982 -3.613 0.018 0.00 0.00 -0.216 N ATOM 35 H LIG 1 -2.997 -4.184 -0.824 0.00 0.00 +0.174 HD BRANCH 34 36 ATOM 36 S LIG 1 -4.528 -3.056 0.436 0.00 0.00 +0.072 S ATOM 37 O LIG 1 -4.571 -2.819 1.863 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -5.459 -3.961 -0.205 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 -4.705 0.972 -1.715 0.00 0.00 +0.121 A ATOM 40 C LIG 1 -5.171 -0.187 -2.345 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.140 -1.419 -1.690 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -4.638 -1.485 -0.389 0.00 0.00 +0.109 A ATOM 43 C LIG 1 -4.227 -0.325 0.274 0.00 0.00 +0.032 A ATOM 44 C LIG 1 -4.253 0.902 -0.396 0.00 0.00 +0.047 A BRANCH 39 45 ATOM 45 O LIG 1 -4.772 2.104 -2.477 0.00 0.00 -0.492 OA BRANCH 45 47 ATOM 46 C LIG 1 -4.762 4.226 -1.316 0.00 0.00 +0.048 C ATOM 47 C LIG 1 -3.951 3.211 -2.102 0.00 0.00 +0.225 C ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 36 42 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 11