REMARK Name = BDB053699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.068 -0.694 0.00 0.00 +0.215 A ATOM 2 N LIG 1 -0.963 -0.753 -0.286 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.691 -2.134 -0.298 0.00 0.00 +0.060 A ATOM 4 C LIG 1 0.689 -2.265 -0.762 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.234 -3.471 -0.952 0.00 0.00 +0.096 A ATOM 6 N LIG 1 0.498 -4.593 -0.661 0.00 0.00 -0.328 N ATOM 7 H LIG 1 0.897 -5.515 -0.796 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 -0.795 -4.567 -0.187 0.00 0.00 +0.251 A ATOM 9 O LIG 1 -1.420 -5.588 0.076 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.412 -3.225 -0.011 0.00 0.00 +0.096 A ATOM 11 C LIG 1 1.221 -0.942 -0.977 0.00 0.00 +0.107 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 2.552 -0.582 -1.489 0.00 0.00 +0.252 C ATOM 13 N LIG 1 3.638 -0.810 -0.660 0.00 0.00 -0.295 N ATOM 14 C LIG 1 3.574 -1.350 0.705 0.00 0.00 +0.123 C ATOM 15 C LIG 1 4.863 -1.091 1.510 0.00 0.00 +0.100 C ATOM 16 N LIG 1 5.394 0.267 1.316 0.00 0.00 -0.313 NA ATOM 17 H LIG 1 4.685 0.931 1.633 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 5.645 0.538 -0.117 0.00 0.00 +0.100 C ATOM 19 C LIG 1 4.975 -0.431 -1.114 0.00 0.00 +0.123 C ATOM 20 O LIG 1 2.654 -0.099 -2.615 0.00 0.00 -0.270 OA ENDBRANCH 11 12 BRANCH 2 21 ATOM 21 C LIG 1 -2.312 -0.168 -0.241 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -2.957 -0.341 1.145 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -4.484 -0.431 1.088 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -5.058 0.450 -0.014 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.553 0.046 -1.401 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -3.207 -0.683 -1.377 0.00 0.00 +0.025 C ENDBRANCH 2 21 BRANCH 1 27 ATOM 27 O LIG 1 0.401 1.296 -0.864 0.00 0.00 -0.438 OA BRANCH 27 30 ATOM 28 C LIG 1 -1.096 3.247 -2.164 0.00 0.00 +0.047 C ATOM 29 C LIG 1 -0.958 3.220 -0.666 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -0.199 2.210 -0.030 0.00 0.00 +0.139 A ATOM 31 C LIG 1 -0.018 2.221 1.362 0.00 0.00 +0.027 A ATOM 32 C LIG 1 0.868 1.248 2.076 0.00 0.00 +0.050 C ATOM 33 C LIG 1 -0.697 3.193 2.104 0.00 0.00 +0.130 A ATOM 34 F LIG 1 -0.582 3.215 3.441 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -1.490 4.161 1.497 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -1.612 4.184 0.111 0.00 0.00 +0.010 A ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 4