REMARK Name = BDB004198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 0.178 0.802 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -1.323 -0.953 1.016 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.756 -0.431 1.083 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -3.089 0.232 -0.181 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.056 1.063 -0.815 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.956 1.424 0.181 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.425 0.438 -0.533 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -5.500 0.360 0.373 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -5.284 0.121 1.677 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.826 0.563 -0.019 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -7.146 0.845 -1.352 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.095 0.914 -2.274 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.767 0.716 -1.868 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.584 1.047 -1.817 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.333 -0.285 -2.095 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -10.788 0.048 -2.450 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -11.490 0.799 -1.457 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -10.809 1.854 -0.915 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -11.596 2.761 -0.200 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -11.005 3.876 0.381 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.641 4.097 0.257 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.855 3.184 -0.449 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.423 2.030 -1.018 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -9.200 -1.386 -1.042 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -9.934 -1.403 0.152 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.756 -2.424 1.091 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.840 -3.444 0.853 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.102 -3.448 -0.327 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.280 -2.429 -1.265 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -11.738 4.788 1.081 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -12.664 4.495 1.096 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.887 -0.352 -0.040 0.00 0.00 +0.088 C BRANCH 32 43 ATOM 33 N LIG 1 10.619 -1.376 0.742 0.00 0.00 -0.282 N ATOM 34 C LIG 1 10.360 -0.206 1.440 0.00 0.00 +0.248 C ATOM 35 O LIG 1 11.142 0.502 2.044 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 8.923 0.055 1.309 0.00 0.00 +0.045 A ATOM 37 C LIG 1 8.381 -0.912 0.469 0.00 0.00 -0.016 A ATOM 38 C LIG 1 7.027 -0.905 0.167 0.00 0.00 +0.032 A ATOM 39 C LIG 1 6.199 0.096 0.709 0.00 0.00 +0.073 A ATOM 40 N LIG 1 4.842 0.164 0.415 0.00 0.00 -0.318 N ATOM 41 C LIG 1 4.122 1.343 0.933 0.00 0.00 +0.125 C ATOM 42 C LIG 1 2.614 1.007 1.044 0.00 0.00 +0.110 C ATOM 43 N LIG 1 1.967 0.628 -0.238 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 2.962 0.156 -1.226 0.00 0.00 +0.103 C ATOM 45 C LIG 1 4.682 1.717 2.307 0.00 0.00 +0.252 C ATOM 46 O LIG 1 6.074 2.041 2.226 0.00 0.00 -0.488 OA ATOM 47 C LIG 1 4.195 -0.591 -0.663 0.00 0.00 +0.121 C ATOM 48 C LIG 1 6.795 1.045 1.598 0.00 0.00 +0.142 A ATOM 49 C LIG 1 8.162 1.047 1.885 0.00 0.00 +0.061 A ATOM 50 C LIG 1 9.453 -1.835 -0.001 0.00 0.00 +0.144 C BRANCH 33 57 ATOM 51 O LIG 1 16.053 -1.784 -0.069 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.845 -1.749 0.150 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.001 -1.028 -0.656 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.439 -0.515 -1.409 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.625 -1.046 -0.666 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.004 -0.512 -1.584 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 11.955 -1.876 0.440 0.00 0.00 +0.163 C ATOM 58 C LIG 1 12.865 -1.978 1.664 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.205 -2.565 1.248 0.00 0.00 +0.098 C ENDBRANCH 33 57 ENDBRANCH 32 43 ENDBRANCH 1 32 TORSDOF 7