REMARK Name = BDB003332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.330 -0.797 -1.365 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.993 -0.589 -0.932 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.049 -0.323 -1.836 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.361 -0.117 -1.371 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.692 -0.205 -0.007 0.00 0.00 -0.035 A ATOM 6 C LIG 1 0.670 -0.550 0.901 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.211 -0.220 -3.316 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.518 -0.895 -3.690 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.645 -0.730 0.422 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.615 -0.406 -2.757 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.541 0.653 1.111 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -3.453 0.450 0.331 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.491 -0.588 -0.550 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -4.609 -1.456 -0.688 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.711 -1.191 0.154 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.841 -2.016 0.072 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -6.865 -3.076 -0.823 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.753 -3.276 -1.612 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -4.651 -2.498 -1.564 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 -5.678 -0.128 1.061 0.00 0.00 +0.043 A BRANCH 11 24 ATOM 21 C LIG 1 -2.944 3.563 2.913 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -3.273 2.508 1.995 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -2.568 2.129 1.366 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -4.454 1.800 2.071 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -5.366 2.054 2.848 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 3.132 0.021 0.440 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.030 -1.156 0.038 0.00 0.00 +0.027 C ATOM 28 C LIG 1 5.459 -0.945 0.529 0.00 0.00 +0.108 C ATOM 29 N LIG 1 6.003 0.352 0.127 0.00 0.00 -0.302 N ATOM 30 C LIG 1 7.388 0.438 -0.014 0.00 0.00 +0.212 C ATOM 31 O LIG 1 8.130 -0.542 0.061 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 7.970 1.802 -0.289 0.00 0.00 +0.109 C ATOM 33 C LIG 1 5.165 1.517 0.410 0.00 0.00 +0.108 C ATOM 34 C LIG 1 3.735 1.333 -0.092 0.00 0.00 +0.027 C ENDBRANCH 5 26 BRANCH 6 35 ATOM 35 C LIG 1 0.919 -0.722 2.383 0.00 0.00 +0.372 C ATOM 36 F LIG 1 1.960 -1.560 2.654 0.00 0.00 -0.204 F ATOM 37 F LIG 1 -0.143 -1.234 3.068 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 4