REMARK Name = BDB038801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.952 1.511 -0.720 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.661 -0.531 -1.885 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.543 -0.371 -1.409 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.731 0.484 -1.843 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.189 0.588 -2.655 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.746 -1.412 -3.046 0.00 0.00 +0.163 C BRANCH 6 10 ATOM 7 N LIG 1 -2.589 -1.276 -5.363 0.00 0.00 -0.328 N ATOM 8 H LIG 1 -1.774 -1.789 -5.671 0.00 0.00 +0.145 HD ATOM 9 H LIG 1 -3.083 -0.751 -6.075 0.00 0.00 +0.145 HD ATOM 10 C LIG 1 -2.632 -0.732 -4.109 0.00 0.00 +0.231 C ATOM 11 O LIG 1 -3.365 0.227 -3.875 0.00 0.00 -0.274 OA ENDBRANCH 6 10 BRANCH 6 12 ATOM 12 C LIG 1 -2.261 -2.816 -2.683 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -3.545 -2.832 -1.881 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -4.790 -2.743 -2.517 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.967 -2.723 -1.767 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.912 -2.792 -0.377 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.680 -2.885 0.266 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.502 -2.906 -0.481 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 0.331 2.181 -0.501 0.00 0.00 -0.302 N ATOM 20 H LIG 1 0.871 2.352 -1.344 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.018 2.027 0.681 0.00 0.00 +0.230 C ATOM 22 O LIG 1 0.516 1.532 1.690 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 2.472 2.556 0.662 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 3.010 2.574 2.039 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 2.537 3.328 2.542 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 2.637 1.741 2.508 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.376 1.780 -0.308 0.00 0.00 +0.030 C BRANCH 27 28 ATOM 28 C LIG 1 3.429 0.254 -0.160 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 4.192 -0.239 1.067 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 N LIG 1 4.401 -1.680 0.923 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 5.105 -2.283 1.809 0.00 0.00 +0.191 C BRANCH 31 32 ATOM 32 N LIG 1 5.699 -1.778 2.916 0.00 0.00 -0.370 N ATOM 33 H LIG 1 5.383 -0.848 3.163 0.00 0.00 +0.159 HD ATOM 34 H LIG 1 5.612 -2.402 3.709 0.00 0.00 +0.159 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 N LIG 1 5.308 -3.619 1.668 0.00 0.00 -0.348 N ATOM 36 H LIG 1 4.824 -3.912 0.818 0.00 0.00 +0.163 HD BRANCH 35 37 ATOM 37 C LIG 1 6.674 -4.175 1.706 0.00 0.00 +0.228 C BRANCH 37 38 ATOM 38 C LIG 1 6.739 -5.654 1.328 0.00 0.00 +0.407 C ATOM 39 F LIG 1 8.022 -6.083 1.286 0.00 0.00 -0.169 F ATOM 40 F LIG 1 6.079 -6.431 2.215 0.00 0.00 -0.169 F ATOM 41 F LIG 1 6.199 -5.871 0.106 0.00 0.00 -0.169 F ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 42 ATOM 42 C LIG 1 -2.050 2.499 -1.139 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.416 3.470 -0.037 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -3.168 3.041 1.067 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -3.484 3.940 2.100 0.00 0.00 +0.168 A ATOM 46 C LIG 1 -3.052 5.271 2.033 0.00 0.00 +0.147 A ATOM 47 C LIG 1 -2.309 5.696 0.933 0.00 0.00 +0.048 A ATOM 48 C LIG 1 -1.992 4.803 -0.094 0.00 0.00 +0.007 A BRANCH 45 49 ATOM 49 N LIG 1 -4.271 3.458 3.237 0.00 0.00 +0.060 N ATOM 50 O LIG 1 -4.495 4.261 4.159 0.00 0.00 -0.126 OA ATOM 51 O LIG 1 -4.676 2.287 3.215 0.00 0.00 -0.126 OA ENDBRANCH 45 49 BRANCH 46 52 ATOM 52 O LIG 1 -3.297 6.232 2.975 0.00 0.00 -0.504 OA ATOM 53 H LIG 1 -3.796 5.843 3.724 0.00 0.00 +0.292 HD ENDBRANCH 46 52 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 20