REMARK Name = BDB045346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 -2.530 0.192 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -0.267 -3.751 0.689 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.038 -3.467 1.059 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.904 -4.421 1.607 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.406 -5.711 1.769 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.111 -6.046 1.401 0.00 0.00 +0.039 A ATOM 7 F LIG 1 2.202 -6.657 2.289 0.00 0.00 -0.205 F ATOM 8 N LIG 1 1.257 -2.143 0.771 0.00 0.00 -0.353 N ATOM 9 H LIG 1 2.153 -1.707 0.938 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -0.737 -5.074 0.858 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.142 -1.540 0.224 0.00 0.00 +0.067 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.151 -0.149 -0.204 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.170 0.812 -0.254 0.00 0.00 -0.011 A ATOM 14 C LIG 1 0.613 2.020 -0.807 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.730 1.780 -1.052 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -1.597 2.746 -1.576 0.00 0.00 +0.064 A ATOM 17 C LIG 1 -1.060 3.997 -1.861 0.00 0.00 +0.125 A ATOM 18 C LIG 1 0.281 4.281 -1.643 0.00 0.00 +0.039 A ATOM 19 F LIG 1 -1.860 4.951 -2.361 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.130 3.299 -1.117 0.00 0.00 +0.013 A ATOM 21 N LIG 1 -0.977 0.479 -0.691 0.00 0.00 -0.353 N ATOM 22 H LIG 1 -1.897 0.071 -0.787 0.00 0.00 +0.166 HD BRANCH 13 23 ATOM 23 C LIG 1 2.611 0.692 0.152 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 2.831 0.873 1.669 0.00 0.00 +0.083 C ATOM 25 N LIG 1 4.206 0.567 2.097 0.00 0.00 -0.294 N ATOM 26 C LIG 1 4.734 -0.692 1.927 0.00 0.00 +0.236 C ATOM 27 O LIG 1 4.002 -1.606 1.511 0.00 0.00 -0.274 OA ATOM 28 C LIG 1 4.707 1.604 2.988 0.00 0.00 +0.139 C ATOM 29 C LIG 1 3.484 2.450 3.346 0.00 0.00 +0.134 C ATOM 30 C LIG 1 2.622 2.331 2.101 0.00 0.00 +0.055 C BRANCH 29 31 ATOM 31 O LIG 1 3.809 3.798 3.635 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 4.213 4.194 2.841 0.00 0.00 +0.210 HD ENDBRANCH 29 31 BRANCH 26 33 ATOM 33 C LIG 1 6.261 -0.968 2.003 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 6.763 -0.986 0.626 0.00 0.00 -0.303 N ATOM 35 H LIG 1 6.613 -1.849 0.116 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 6.944 0.159 -0.124 0.00 0.00 +0.230 C ATOM 37 O LIG 1 6.803 1.293 0.328 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 7.364 -0.117 -1.587 0.00 0.00 +0.137 C ATOM 39 C LIG 1 8.850 -0.462 -1.622 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 7.127 1.068 -2.435 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 7.412 1.894 -1.901 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 5.717 1.214 -2.780 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 7.156 -0.224 2.994 0.00 0.00 +0.028 C ATOM 44 C LIG 1 8.556 -0.826 3.080 0.00 0.00 +0.006 C ENDBRANCH 33 43 ENDBRANCH 26 33 ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 11 12 BRANCH 1 45 ATOM 45 C LIG 1 -2.272 -2.446 -0.291 0.00 0.00 +0.060 C BRANCH 45 48 ATOM 46 C LIG 1 -4.734 -0.507 -0.769 0.00 0.00 +0.236 C ATOM 47 N LIG 1 -4.546 -1.536 0.124 0.00 0.00 -0.294 N ATOM 48 C LIG 1 -3.234 -1.796 0.727 0.00 0.00 +0.083 C ATOM 49 C LIG 1 -3.556 -2.662 1.957 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -4.848 -3.379 1.588 0.00 0.00 +0.134 C ATOM 51 C LIG 1 -5.591 -2.353 0.733 0.00 0.00 +0.139 C ATOM 52 O LIG 1 -3.789 0.214 -1.116 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 O LIG 1 -4.561 -4.549 0.826 0.00 0.00 -0.390 OA ATOM 54 H LIG 1 -4.154 -5.193 1.432 0.00 0.00 +0.210 HD ENDBRANCH 50 53 BRANCH 46 55 ATOM 55 C LIG 1 -6.134 -0.313 -1.385 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 N LIG 1 -6.221 1.096 -1.770 0.00 0.00 -0.303 N ATOM 57 H LIG 1 -5.376 1.489 -2.172 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 -7.115 1.957 -1.154 0.00 0.00 +0.230 C ATOM 59 O LIG 1 -8.001 1.552 -0.405 0.00 0.00 -0.274 OA BRANCH 58 60 ATOM 60 C LIG 1 -6.856 3.445 -1.488 0.00 0.00 +0.137 C ATOM 61 C LIG 1 -5.803 3.978 -0.516 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 62 N LIG 1 -8.077 4.268 -1.387 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 -7.826 5.253 -1.456 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -9.044 3.946 -2.429 0.00 0.00 +0.101 C ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 55 56 BRANCH 55 66 ATOM 65 C LIG 1 -7.712 -1.206 -3.157 0.00 0.00 +0.006 C ATOM 66 C LIG 1 -6.293 -1.224 -2.606 0.00 0.00 +0.028 C ENDBRANCH 55 66 ENDBRANCH 46 55 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 17