REMARK Name = BDB037518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.610 -2.229 -1.375 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.398 -1.982 -0.720 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.106 -0.845 0.006 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.300 -0.884 0.244 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.809 -2.022 -0.261 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.131 0.187 0.321 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.252 0.144 -0.735 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.733 -2.780 -0.594 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.634 -1.279 -1.220 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.801 -1.516 -1.559 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.546 -0.098 1.763 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.311 -1.217 2.142 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.663 -1.420 3.479 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.260 -0.508 4.444 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.601 -0.708 5.724 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.509 0.607 4.101 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.155 0.811 2.766 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.868 -4.194 -0.547 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.199 -5.005 -0.135 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.029 -6.389 -0.050 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.204 -6.964 -0.358 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.275 -6.158 -0.740 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.114 -4.774 -0.825 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.482 0.843 -0.345 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.347 0.351 -0.549 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.510 2.205 -0.170 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.513 2.912 -0.268 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.838 2.813 0.117 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.040 4.160 -0.212 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.272 4.783 0.043 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.299 4.035 0.641 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.096 2.697 0.985 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.868 2.086 0.729 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.506 6.231 -0.314 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.420 6.845 -0.860 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.514 6.383 -1.217 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.857 6.982 0.766 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 2.128 0.177 0.869 0.00 0.00 +0.268 C ATOM 39 N LIG 1 3.408 -0.117 1.365 0.00 0.00 -0.282 N ATOM 40 O LIG 1 1.668 1.316 0.970 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 4.263 1.003 1.794 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 5.468 1.276 0.865 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 5.106 1.469 -0.546 0.00 0.00 -0.297 NA ATOM 44 C LIG 1 4.371 2.737 -0.762 0.00 0.00 +0.112 C ATOM 45 C LIG 1 4.518 3.253 -2.202 0.00 0.00 +0.175 C ATOM 46 O LIG 1 5.875 3.583 -2.530 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 6.833 2.760 -1.852 0.00 0.00 +0.175 C ATOM 48 C LIG 1 6.277 1.386 -1.445 0.00 0.00 +0.112 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 49 ATOM 49 C LIG 1 3.970 -1.469 1.472 0.00 0.00 +0.227 C BRANCH 49 50 ATOM 50 C LIG 1 4.736 -1.922 0.293 0.00 0.00 +0.082 C ATOM 51 N LIG 1 5.388 -2.314 -0.587 0.00 0.00 -0.195 NA ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 4 38 BRANCH 1 53 ATOM 52 C LIG 1 -1.822 -2.765 -3.784 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -1.852 -3.292 -2.353 0.00 0.00 +0.112 C ENDBRANCH 1 53 TORSDOF 12