REMARK Name = BDB062019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.291 -1.849 -1.807 0.00 0.00 +0.216 C ATOM 2 N LIG 1 2.007 -0.785 -1.275 0.00 0.00 -0.298 N ATOM 3 C LIG 1 3.467 -0.892 -1.191 0.00 0.00 +0.126 C ATOM 4 C LIG 1 4.048 -0.126 0.006 0.00 0.00 +0.127 C ATOM 5 N LIG 1 3.626 1.283 0.037 0.00 0.00 -0.294 N ATOM 6 C LIG 1 4.375 2.330 0.563 0.00 0.00 +0.249 C ATOM 7 O LIG 1 4.100 3.512 0.370 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.395 1.615 -0.682 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.406 0.445 -0.744 0.00 0.00 +0.126 C ATOM 10 O LIG 1 1.852 -2.840 -2.270 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.590 2.037 1.346 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.544 1.248 2.491 0.00 0.00 +0.135 A ATOM 13 F LIG 1 4.392 0.713 2.916 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.703 1.004 3.222 0.00 0.00 +0.039 A ATOM 15 C LIG 1 7.915 1.564 2.811 0.00 0.00 +0.007 A ATOM 16 C LIG 1 7.977 2.375 1.667 0.00 0.00 -0.041 A ATOM 17 C LIG 1 6.798 2.626 0.950 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 9.286 3.000 1.235 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 10.394 1.974 1.026 0.00 0.00 +0.074 A ATOM 20 C LIG 1 10.427 1.152 -0.212 0.00 0.00 +0.011 A ATOM 21 C LIG 1 11.435 0.196 -0.313 0.00 0.00 +0.050 A ATOM 22 C LIG 1 11.525 -0.634 -1.438 0.00 0.00 +0.014 A ATOM 23 C LIG 1 10.599 -0.501 -2.471 0.00 0.00 +0.001 A ATOM 24 C LIG 1 9.593 0.460 -2.382 0.00 0.00 +0.001 A ATOM 25 C LIG 1 12.416 0.068 0.777 0.00 0.00 +0.272 A ATOM 26 O LIG 1 13.324 -0.755 0.728 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 12.257 0.925 1.838 0.00 0.00 -0.242 N ATOM 28 H LIG 1 12.926 0.853 2.598 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 9.506 1.288 -1.258 0.00 0.00 +0.010 A ATOM 30 N LIG 1 11.271 1.850 1.980 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -0.226 -1.714 -1.806 0.00 0.00 +0.097 C BRANCH 31 32 ATOM 32 C LIG 1 -0.922 -3.007 -2.235 0.00 0.00 +0.024 C BRANCH 32 33 ATOM 33 C LIG 1 -2.434 -2.856 -2.419 0.00 0.00 +0.081 C BRANCH 33 34 ATOM 34 N LIG 1 -3.111 -2.521 -1.165 0.00 0.00 -0.315 NA ATOM 35 H LIG 1 -2.780 -1.626 -0.812 0.00 0.00 +0.122 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.568 -2.484 -1.341 0.00 0.00 +0.096 C BRANCH 36 44 ATOM 37 C LIG 1 -9.111 2.335 -1.129 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -8.156 1.845 -0.039 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -8.044 0.327 0.051 0.00 0.00 -0.064 C ATOM 40 C LIG 1 -9.160 -0.450 0.800 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -8.793 -1.953 1.071 0.00 0.00 +0.056 C ATOM 42 C LIG 1 -7.291 -2.143 1.134 0.00 0.00 +0.185 C ATOM 43 C LIG 1 -6.693 -1.737 -0.194 0.00 0.00 +0.067 C ATOM 44 C LIG 1 -5.278 -2.267 -0.005 0.00 0.00 +0.122 C ATOM 45 C LIG 1 -5.611 -3.570 0.712 0.00 0.00 +0.312 C ATOM 46 O LIG 1 -4.908 -4.563 0.796 0.00 0.00 -0.250 OA ATOM 47 O LIG 1 -6.860 -3.485 1.290 0.00 0.00 -0.460 OA ATOM 48 C LIG 1 -10.472 -0.482 -0.015 0.00 0.00 +0.016 C ATOM 49 C LIG 1 -9.402 0.247 2.164 0.00 0.00 +0.011 C ATOM 50 C LIG 1 -9.628 1.757 2.056 0.00 0.00 +0.001 C ATOM 51 C LIG 1 -6.926 -0.278 -0.411 0.00 0.00 -0.019 C ATOM 52 C LIG 1 -8.473 2.449 1.337 0.00 0.00 +0.007 C ENDBRANCH 36 44 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9