REMARK Name = BDB028078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.567 -0.623 0.433 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.453 -1.292 1.111 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.451 -2.275 1.829 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.691 -0.556 0.830 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.971 -0.825 1.254 0.00 0.00 +0.038 A ATOM 6 C LIG 1 3.944 0.054 0.806 0.00 0.00 +0.056 A ATOM 7 N LIG 1 3.665 1.123 -0.006 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 2.388 1.364 -0.408 0.00 0.00 +0.050 A ATOM 9 C LIG 1 1.386 0.518 0.010 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -0.071 0.537 -0.281 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.498 -2.655 0.945 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.233 -2.212 0.972 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.913 -1.046 0.391 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.886 -0.272 -0.244 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.226 -0.697 -0.314 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -4.497 -1.929 0.307 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.411 0.168 -1.030 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.212 -0.608 -2.128 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -5.424 0.021 -3.176 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.011 1.054 -2.251 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.207 0.867 0.086 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -7.341 1.730 -0.346 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.370 3.101 -0.297 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.337 3.989 0.163 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.591 3.473 -0.767 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -9.282 2.404 -1.078 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -8.502 1.308 -0.802 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -3.833 -3.892 1.512 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -4.651 -3.798 2.105 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -2.490 -4.069 3.581 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -2.744 -4.606 2.180 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.122 2.534 -1.321 0.00 0.00 +0.038 C ATOM 33 C LIG 1 1.377 3.746 -0.809 0.00 0.00 +0.010 C ATOM 34 C LIG 1 2.844 3.843 -1.100 0.00 0.00 +0.010 C ENDBRANCH 8 32 BRANCH 6 35 ATOM 35 C LIG 1 5.400 -0.159 1.184 0.00 0.00 +0.139 C BRANCH 35 36 ATOM 36 N LIG 1 6.002 -1.382 0.629 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 5.958 -1.516 -0.834 0.00 0.00 +0.093 C ATOM 38 C LIG 1 7.036 -0.767 -1.635 0.00 0.00 +0.069 C ATOM 39 C LIG 1 6.755 0.727 -1.794 0.00 0.00 +0.015 C ATOM 40 C LIG 1 8.397 -1.039 -1.011 0.00 0.00 +0.254 C ATOM 41 F LIG 1 9.348 -0.281 -1.614 0.00 0.00 -0.205 F ATOM 42 F LIG 1 8.744 -2.333 -1.260 0.00 0.00 -0.205 F ATOM 43 C LIG 1 8.438 -0.813 0.486 0.00 0.00 +0.091 C ATOM 44 C LIG 1 7.346 -1.635 1.160 0.00 0.00 +0.090 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9