REMARK Name = BDB003338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.408 -1.068 -0.640 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -1.006 -0.936 -0.481 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -0.132 -2.010 -0.697 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.254 -1.835 -0.537 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.829 -0.593 -0.198 0.00 0.00 -0.035 A ATOM 6 C LIG 1 0.961 0.498 0.008 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.652 -3.375 -1.062 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.061 -3.295 -1.625 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.432 0.307 -0.166 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.919 -2.445 -0.700 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.182 1.198 -0.325 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -4.243 0.387 -0.867 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.383 -0.234 -0.018 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -3.438 -0.103 1.397 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -4.441 0.757 1.902 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.549 0.938 3.288 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -3.681 0.270 4.133 0.00 0.00 +0.142 A ATOM 18 C LIG 1 -2.733 -0.561 3.582 0.00 0.00 +0.149 A ATOM 19 F LIG 1 -3.768 0.430 5.459 0.00 0.00 -0.204 F ATOM 20 N LIG 1 -2.602 -0.759 2.250 0.00 0.00 -0.249 NA ATOM 21 C LIG 1 -5.316 1.416 1.034 0.00 0.00 +0.043 A BRANCH 11 25 ATOM 22 C LIG 1 -6.555 2.226 -3.691 0.00 0.00 +0.128 C ATOM 23 N LIG 1 -5.869 1.570 -2.611 0.00 0.00 -0.313 N ATOM 24 H LIG 1 -5.050 0.996 -2.798 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -6.100 1.884 -1.289 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -6.964 2.660 -0.901 0.00 0.00 -0.269 OA ENDBRANCH 11 25 ENDBRANCH 1 13 BRANCH 5 27 ATOM 27 C LIG 1 3.349 -0.558 -0.075 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.060 0.488 -0.943 0.00 0.00 +0.027 C ATOM 29 C LIG 1 5.573 0.285 -0.865 0.00 0.00 +0.108 C ATOM 30 N LIG 1 6.058 0.079 0.500 0.00 0.00 -0.302 N ATOM 31 C LIG 1 7.399 -0.115 0.810 0.00 0.00 +0.212 C ATOM 32 O LIG 1 7.821 -0.180 1.964 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 8.349 -0.260 -0.354 0.00 0.00 +0.109 C ATOM 34 C LIG 1 5.102 0.287 1.584 0.00 0.00 +0.108 C ATOM 35 C LIG 1 3.833 -0.542 1.388 0.00 0.00 +0.027 C ENDBRANCH 5 27 BRANCH 6 36 ATOM 36 C LIG 1 1.401 1.897 0.369 0.00 0.00 +0.372 C ATOM 37 F LIG 1 2.452 1.950 1.234 0.00 0.00 -0.204 F ATOM 38 F LIG 1 1.770 2.626 -0.721 0.00 0.00 -0.204 F ENDBRANCH 6 36 TORSDOF 4