REMARK Name = BDB038418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.846 0.393 0.645 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.468 0.442 0.407 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.679 -0.663 0.696 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.210 -1.802 1.201 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 3.545 -1.874 1.425 0.00 0.00 +0.047 A ATOM 6 C LIG 1 4.374 -0.785 1.175 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.288 -0.665 0.484 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.511 0.383 0.049 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.237 1.536 -0.229 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.882 -0.142 -0.025 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.864 -1.476 0.372 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.033 -2.215 0.393 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -4.215 -1.578 0.004 0.00 0.00 +0.128 A ATOM 14 C LIG 1 -4.242 -0.227 -0.398 0.00 0.00 +0.002 A ATOM 15 F LIG 1 -5.352 -2.290 0.018 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.043 0.505 -0.412 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -0.472 -1.879 0.727 0.00 0.00 +0.151 C BRANCH 14 18 ATOM 18 C LIG 1 -5.537 0.423 -0.820 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 -5.885 1.511 0.082 0.00 0.00 -0.309 NA ATOM 20 H LIG 1 -6.099 1.157 1.012 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 -6.933 2.414 -0.396 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -8.396 1.915 -0.386 0.00 0.00 +0.078 C ATOM 23 C LIG 1 -8.831 0.954 -1.538 0.00 0.00 +0.036 C ATOM 24 C LIG 1 -9.702 0.205 -0.512 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -8.801 0.771 0.601 0.00 0.00 +0.036 C BRANCH 22 26 ATOM 26 O LIG 1 -9.261 3.082 -0.276 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -9.119 3.584 -1.097 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 5.755 1.530 -0.597 0.00 0.00 +0.027 A ATOM 29 C LIG 1 4.704 1.558 0.351 0.00 0.00 -0.007 A ATOM 30 C LIG 1 4.469 2.761 1.049 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.240 3.902 0.818 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.260 3.869 -0.124 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.513 2.693 -0.830 0.00 0.00 +0.012 A BRANCH 28 36 ATOM 34 C LIG 1 8.397 -0.098 -0.505 0.00 0.00 +0.152 C ATOM 35 N LIG 1 7.250 -0.367 -1.330 0.00 0.00 -0.317 N ATOM 36 C LIG 1 6.065 0.329 -1.374 0.00 0.00 +0.164 A ATOM 37 N LIG 1 5.263 -0.291 -2.220 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 5.926 -1.381 -2.737 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 7.118 -1.411 -2.192 0.00 0.00 +0.225 A ENDBRANCH 28 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 C LIG 1 4.115 -3.164 1.966 0.00 0.00 +0.038 C ATOM 41 C LIG 1 3.686 -4.486 1.373 0.00 0.00 +0.010 C ATOM 42 C LIG 1 5.072 -3.975 1.122 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9