REMARK Name = BDB034044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.095 2.541 -0.514 0.00 0.00 +0.096 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.606 4.306 -1.375 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.320 3.348 -0.422 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -2.136 2.840 -0.076 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.804 4.676 -2.224 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -3.309 5.938 -2.268 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -3.017 4.850 -1.250 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.359 2.121 0.894 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 1.589 1.267 0.883 0.00 0.00 +0.081 A ATOM 10 S LIG 1 1.716 -0.073 1.950 0.00 0.00 -0.072 S ATOM 11 C LIG 1 3.272 -0.438 1.312 0.00 0.00 +0.039 A ATOM 12 C LIG 1 3.587 0.496 0.326 0.00 0.00 +0.078 A ATOM 13 C LIG 1 4.824 0.389 -0.336 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.708 -0.643 0.002 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.386 -1.579 0.992 0.00 0.00 -0.044 A ATOM 16 C LIG 1 4.152 -1.478 1.659 0.00 0.00 +0.021 A ATOM 17 N LIG 1 2.621 1.460 0.091 0.00 0.00 -0.244 NA BRANCH 15 18 ATOM 18 C LIG 1 6.376 -2.683 1.329 0.00 0.00 +0.013 C ATOM 19 C LIG 1 5.793 -4.069 1.040 0.00 0.00 +0.012 C ATOM 20 C LIG 1 6.856 -2.585 2.780 0.00 0.00 +0.012 C ENDBRANCH 15 18 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 -0.307 1.353 -1.489 0.00 0.00 +0.126 C BRANCH 21 22 ATOM 22 N LIG 1 -1.021 0.206 -0.945 0.00 0.00 -0.312 N ATOM 23 H LIG 1 -0.548 -0.696 -0.910 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -2.297 0.218 -0.430 0.00 0.00 +0.233 C ATOM 25 O LIG 1 -2.970 1.236 -0.297 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.821 -1.209 -0.071 0.00 0.00 +0.094 C ATOM 27 C LIG 1 -3.271 -1.891 -1.387 0.00 0.00 +0.037 C ATOM 28 C LIG 1 -4.367 -2.925 -1.146 0.00 0.00 +0.078 C ATOM 29 C LIG 1 -5.609 -2.282 -0.538 0.00 0.00 +0.249 C ATOM 30 F LIG 1 -6.233 -3.210 0.234 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -6.483 -1.958 -1.525 0.00 0.00 -0.206 F ATOM 32 C LIG 1 -5.330 -1.036 0.294 0.00 0.00 +0.078 C ATOM 33 C LIG 1 -3.963 -1.129 0.971 0.00 0.00 +0.037 C BRANCH 26 34 ATOM 34 N LIG 1 -1.693 -1.978 0.516 0.00 0.00 -0.317 NA ATOM 35 H LIG 1 -1.429 -1.553 1.409 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 -2.001 -2.924 0.746 0.00 0.00 +0.119 HD ENDBRANCH 26 34 ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9