REMARK Name = BDB021716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.423 -1.121 0.434 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.727 -0.417 0.043 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.845 -1.213 -0.090 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.649 -2.185 -0.282 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.709 0.791 -0.172 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -3.908 1.308 0.472 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -2.737 1.790 1.206 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.838 0.609 1.584 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -1.726 -0.426 0.452 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.125 0.178 -0.900 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.553 0.740 -0.837 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -5.037 2.264 0.459 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -4.750 3.562 -0.306 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -6.328 1.558 -0.027 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -8.045 3.101 -1.118 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.613 2.380 0.151 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 3.173 -0.802 -0.314 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.612 0.516 -0.167 0.00 0.00 +0.027 A ATOM 19 C LIG 1 4.954 0.845 -0.390 0.00 0.00 +0.048 A ATOM 20 C LIG 1 5.867 -0.150 -0.739 0.00 0.00 +0.129 A ATOM 21 C LIG 1 5.437 -1.465 -0.902 0.00 0.00 +0.048 A ATOM 22 C LIG 1 4.097 -1.790 -0.678 0.00 0.00 +0.027 A BRANCH 20 23 ATOM 23 O LIG 1 7.190 0.116 -1.005 0.00 0.00 -0.456 OA BRANCH 23 24 ATOM 24 C LIG 1 7.882 0.872 -0.087 0.00 0.00 +0.131 A ATOM 25 C LIG 1 7.810 0.653 1.286 0.00 0.00 +0.066 A ATOM 26 C LIG 1 8.583 1.455 2.107 0.00 0.00 +0.114 A ATOM 27 N LIG 1 9.410 2.422 1.652 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 9.472 2.591 0.313 0.00 0.00 +0.114 A ATOM 29 C LIG 1 8.739 1.843 -0.591 0.00 0.00 +0.066 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 30 ATOM 30 C LIG 1 -0.328 -2.338 1.251 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -0.187 -3.609 0.443 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -0.927 -3.822 -0.728 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -0.786 -5.007 -1.453 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.089 -5.996 -1.010 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.819 -5.806 0.160 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.678 -4.622 0.886 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9