REMARK Name = BDB033272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.054 1.119 0.974 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.042 2.036 1.516 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.380 1.536 1.231 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.453 0.002 1.273 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.556 -0.690 -0.105 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.001 -0.609 0.029 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.867 -0.579 1.477 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.618 -0.570 2.194 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.007 -0.183 1.665 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.821 -1.610 -0.560 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.875 -1.249 -1.395 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.569 -2.296 -1.971 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.313 -3.597 -1.739 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.299 -3.832 -0.897 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.528 -2.908 -0.308 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.244 0.016 -1.775 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.334 0.992 -0.811 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.174 0.926 0.308 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.193 1.965 1.244 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.413 3.092 1.018 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.434 4.095 1.904 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.619 3.200 -0.119 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.582 2.150 -1.039 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.036 -0.236 0.573 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.232 -0.380 -0.145 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -5.649 -1.022 1.433 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.039 -1.582 0.155 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.813 -2.126 -1.044 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.976 -1.335 1.341 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.857 0.740 -0.890 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.602 0.752 -2.397 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -8.495 -0.044 -3.037 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.808 2.009 -2.873 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.394 1.737 1.016 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 7.309 0.487 0.173 0.00 0.00 +0.103 C ATOM 36 C LIG 1 6.635 1.735 0.773 0.00 0.00 +0.180 C ATOM 37 O LIG 1 5.540 2.127 -0.059 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.426 1.207 -0.013 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.888 -0.241 0.214 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.263 -0.482 -0.399 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 8.202 0.879 -0.951 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.787 1.627 -1.516 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.785 1.275 -0.593 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.810 1.888 0.711 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 10.341 1.900 -1.765 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.415 -0.257 -0.431 0.00 0.00 -0.180 NA ATOM 47 H LIG 1 10.146 -0.690 0.448 0.00 0.00 +0.149 HD BRANCH 46 49 ATOM 48 C LIG 1 11.329 -2.312 -1.349 0.00 0.00 +0.022 C ATOM 49 C LIG 1 10.414 -1.129 -1.611 0.00 0.00 +0.103 C ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 13