REMARK Name = BDB058978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.458 -3.633 1.566 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.227 -2.748 0.745 0.00 0.00 +0.249 C ATOM 3 N LIG 1 0.946 -2.301 0.449 0.00 0.00 -0.294 N ATOM 4 C LIG 1 0.633 -1.085 -0.317 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -0.708 -0.448 0.091 0.00 0.00 +0.127 C ATOM 6 N LIG 1 -1.795 -1.421 -0.004 0.00 0.00 -0.297 N ATOM 7 C LIG 1 -1.502 -2.830 0.276 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.190 -2.993 1.062 0.00 0.00 +0.127 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 3.383 -2.122 0.082 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.530 -2.166 -1.300 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.607 -2.752 -2.076 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.653 -1.609 -1.903 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.641 -1.010 -1.117 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.513 -0.963 0.281 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.380 -1.540 0.875 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.584 -0.341 1.152 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 6.875 1.112 0.791 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.123 1.478 0.070 0.00 0.00 +0.011 A ATOM 19 C LIG 1 8.324 2.830 -0.204 0.00 0.00 +0.050 A ATOM 20 C LIG 1 9.474 3.265 -0.876 0.00 0.00 +0.014 A ATOM 21 C LIG 1 10.432 2.337 -1.279 0.00 0.00 +0.001 A ATOM 22 C LIG 1 10.237 0.983 -1.018 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.306 3.809 0.212 0.00 0.00 +0.272 A ATOM 24 O LIG 1 7.440 5.006 -0.012 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 6.206 3.299 0.855 0.00 0.00 -0.242 N ATOM 26 H LIG 1 5.494 3.959 1.152 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 9.087 0.550 -0.347 0.00 0.00 +0.010 A ATOM 28 N LIG 1 5.984 1.992 1.149 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 9 BRANCH 6 29 ATOM 29 C LIG 1 -3.098 -0.976 0.099 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -4.080 -1.873 0.099 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -5.332 -1.433 0.171 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -5.629 -0.144 0.257 0.00 0.00 -0.194 NA ATOM 33 C LIG 1 -4.597 0.697 0.253 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -3.320 0.329 0.169 0.00 0.00 -0.194 NA BRANCH 33 35 ATOM 35 C LIG 1 -4.892 2.147 0.337 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -3.850 3.103 0.336 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -4.182 4.463 0.409 0.00 0.00 +0.066 A ATOM 38 C LIG 1 -5.491 4.917 0.482 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.374 6.324 0.534 0.00 0.00 +0.142 A ATOM 40 N LIG 1 -4.104 6.739 0.499 0.00 0.00 -0.181 NA ATOM 41 C LIG 1 -6.538 3.984 0.490 0.00 0.00 +0.012 A ATOM 42 N LIG 1 -3.405 5.592 0.426 0.00 0.00 -0.277 N ATOM 43 H LIG 1 -2.393 5.648 0.388 0.00 0.00 +0.189 HD ATOM 44 C LIG 1 -6.221 2.617 0.418 0.00 0.00 +0.012 A ENDBRANCH 33 35 BRANCH 31 45 ATOM 45 N LIG 1 -6.375 -2.366 0.195 0.00 0.00 -0.295 N ATOM 46 C LIG 1 -7.670 -1.830 -0.256 0.00 0.00 +0.136 C ATOM 47 C LIG 1 -8.762 -2.901 -0.113 0.00 0.00 +0.179 C ATOM 48 O LIG 1 -8.412 -4.107 -0.808 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 -7.197 -4.648 -0.264 0.00 0.00 +0.179 C ATOM 50 C LIG 1 -6.026 -3.664 -0.409 0.00 0.00 +0.136 C ENDBRANCH 31 45 ENDBRANCH 6 29 TORSDOF 6