REMARK Name = BDB013443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.930 -1.352 0.654 0.00 0.00 -0.031 A ATOM 2 C LIG 1 -0.025 -0.325 0.744 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.261 -0.398 0.081 0.00 0.00 -0.039 A ATOM 4 C LIG 1 -1.502 -1.532 -0.716 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.575 -2.573 -0.796 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.632 -2.486 -0.109 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.257 -1.219 1.367 0.00 0.00 +0.144 C BRANCH 7 18 ATOM 8 C LIG 1 5.283 -1.232 -0.589 0.00 0.00 +0.189 C ATOM 9 O LIG 1 5.944 -0.351 0.342 0.00 0.00 -0.486 OA ATOM 10 C LIG 1 5.918 0.953 -0.052 0.00 0.00 +0.147 A ATOM 11 C LIG 1 4.819 1.789 0.131 0.00 0.00 +0.147 A ATOM 12 C LIG 1 4.891 3.134 -0.264 0.00 0.00 +0.032 A ATOM 13 C LIG 1 6.070 3.641 -0.810 0.00 0.00 +0.002 A ATOM 14 C LIG 1 7.179 2.810 -0.962 0.00 0.00 +0.004 A ATOM 15 S LIG 1 3.275 1.222 0.790 0.00 0.00 +0.065 S ATOM 16 O LIG 1 2.253 1.714 -0.114 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 3.252 1.567 2.194 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 3.300 -0.460 0.650 0.00 0.00 -0.169 NA ATOM 19 C LIG 1 7.105 1.471 -0.577 0.00 0.00 +0.047 A ATOM 20 C LIG 1 3.756 -1.000 -0.644 0.00 0.00 +0.154 C BRANCH 8 22 ATOM 21 C LIG 1 7.076 -2.986 -0.154 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.585 -2.670 -0.131 0.00 0.00 +0.042 C ENDBRANCH 8 22 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 -2.276 0.749 0.111 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.748 0.311 0.108 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -4.217 -0.673 1.000 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -5.573 -1.024 0.972 0.00 0.00 +0.117 A ATOM 27 N LIG 1 -6.270 -1.935 1.719 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -7.536 -1.907 1.325 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -7.633 -0.992 0.343 0.00 0.00 -0.243 N ATOM 30 C LIG 1 -8.902 -0.744 -0.287 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -6.428 -0.397 0.075 0.00 0.00 +0.130 A ATOM 32 C LIG 1 -6.014 0.586 -0.830 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -4.652 0.926 -0.784 0.00 0.00 +0.052 A BRANCH 32 34 ATOM 34 O LIG 1 -6.950 1.132 -1.659 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -6.478 1.989 -2.692 0.00 0.00 +0.277 C ENDBRANCH 32 34 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -2.075 1.876 1.144 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -2.264 1.462 2.584 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -1.375 1.017 3.293 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.520 1.644 3.048 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.164 1.946 2.380 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 3 23 TORSDOF 9