REMARK Name = BDB051582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.358 -0.924 0.386 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.123 -1.674 1.027 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.297 -0.092 0.137 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.077 -0.747 -0.016 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.071 0.097 -0.348 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.398 -0.534 0.088 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.526 -1.953 -0.489 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.320 -2.797 -0.079 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.009 -2.133 -0.487 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.418 1.128 0.068 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.701 -0.392 0.642 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.527 -1.469 1.387 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 -3.748 -2.043 2.503 0.00 0.00 -0.314 NA ATOM 14 H LIG 1 -3.493 -1.293 3.148 0.00 0.00 +0.122 HD BRANCH 13 16 ATOM 15 C LIG 1 -3.708 -3.616 4.367 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -4.528 -3.054 3.216 0.00 0.00 +0.077 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -4.361 0.071 -0.676 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -5.739 0.747 -0.499 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.874 1.939 -1.465 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -7.235 2.621 -1.344 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -8.379 1.635 -1.548 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -8.258 0.438 -0.611 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -6.896 -0.241 -0.740 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 6 24 ATOM 24 C LIG 1 3.609 0.391 -0.192 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.853 0.690 -1.662 0.00 0.00 -0.016 A ATOM 26 C LIG 1 4.616 -0.167 -2.469 0.00 0.00 +0.044 A ATOM 27 C LIG 1 4.819 0.130 -3.812 0.00 0.00 +0.124 A ATOM 28 F LIG 1 5.546 -0.703 -4.569 0.00 0.00 -0.205 F ATOM 29 C LIG 1 4.279 1.275 -4.382 0.00 0.00 +0.038 A ATOM 30 C LIG 1 3.523 2.141 -3.595 0.00 0.00 +0.003 A ATOM 31 C LIG 1 3.313 1.851 -2.243 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 32 O LIG 1 4.771 -0.227 0.390 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 5.762 0.723 0.793 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 6.993 -0.035 1.291 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 7.964 0.814 1.944 0.00 0.00 -0.279 N ATOM 36 H LIG 1 8.138 0.729 2.935 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 8.742 1.701 1.268 0.00 0.00 +0.400 C ATOM 38 O LIG 1 8.690 1.917 0.068 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 9.578 2.310 2.143 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 10.448 3.267 1.538 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 6 24 TORSDOF 13