REMARK Name = BDB064779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.077 -0.069 -2.040 0.00 0.00 -0.341 N ATOM 2 H LIG 1 0.412 0.571 -2.755 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -5.479 0.471 -1.177 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -4.089 0.353 -1.414 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.289 -0.190 -0.391 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -1.918 -0.316 -0.601 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -1.283 0.102 -1.777 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -2.095 0.606 -2.796 0.00 0.00 +0.024 A ATOM 9 N LIG 1 -3.800 -0.596 0.784 0.00 0.00 -0.255 NA ATOM 10 C LIG 1 -5.128 -0.474 0.976 0.00 0.00 +0.115 A ATOM 11 C LIG 1 -3.473 0.743 -2.619 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -6.002 0.045 0.040 0.00 0.00 +0.066 A BRANCH 3 13 ATOM 13 O LIG 1 -6.226 0.996 -2.204 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.615 1.253 -1.987 0.00 0.00 +0.252 C BRANCH 14 15 ATOM 15 C LIG 1 -8.460 0.013 -2.279 0.00 0.00 +0.188 C BRANCH 15 18 ATOM 16 C LIG 1 -11.244 -0.139 -0.017 0.00 0.00 +0.095 A ATOM 17 N LIG 1 -10.051 -0.291 -0.500 0.00 0.00 -0.168 NA ATOM 18 N LIG 1 -9.823 0.159 -1.785 0.00 0.00 -0.226 N ATOM 19 C LIG 1 -10.767 0.826 -2.553 0.00 0.00 +0.267 A ATOM 20 O LIG 1 -10.557 1.311 -3.660 0.00 0.00 -0.266 OA ATOM 21 C LIG 1 -12.115 0.945 -1.957 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -12.372 0.483 -0.731 0.00 0.00 +0.035 A BRANCH 16 27 ATOM 23 C LIG 1 -10.720 -2.250 4.456 0.00 0.00 +0.172 C ATOM 24 N LIG 1 -11.251 -1.552 3.311 0.00 0.00 -0.274 N ATOM 25 N LIG 1 -12.507 -1.077 3.346 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 -12.661 -0.508 2.148 0.00 0.00 +0.144 A ATOM 27 C LIG 1 -11.508 -0.609 1.330 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -10.614 -1.296 2.135 0.00 0.00 +0.118 A ENDBRANCH 16 27 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 29 ATOM 29 C LIG 1 1.061 -0.330 -0.981 0.00 0.00 +0.073 C ATOM 30 C LIG 1 1.321 0.950 -0.176 0.00 0.00 +0.041 C ATOM 31 C LIG 1 2.557 0.806 0.702 0.00 0.00 +0.110 C ATOM 32 N LIG 1 3.732 0.346 -0.031 0.00 0.00 -0.297 N ATOM 33 C LIG 1 4.942 0.325 0.660 0.00 0.00 +0.249 C ATOM 34 O LIG 1 5.075 0.774 1.798 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 3.544 0.025 -1.446 0.00 0.00 +0.110 C ATOM 36 C LIG 1 2.343 -0.893 -1.630 0.00 0.00 +0.041 C BRANCH 33 37 ATOM 37 C LIG 1 6.148 -0.224 0.021 0.00 0.00 +0.072 A ATOM 38 C LIG 1 6.218 -1.563 -0.349 0.00 0.00 +0.135 A ATOM 39 F LIG 1 5.167 -2.379 -0.188 0.00 0.00 -0.205 F ATOM 40 C LIG 1 7.385 -2.076 -0.906 0.00 0.00 +0.039 A ATOM 41 C LIG 1 8.500 -1.249 -1.066 0.00 0.00 +0.007 A ATOM 42 C LIG 1 8.462 0.093 -0.652 0.00 0.00 -0.041 A ATOM 43 C LIG 1 7.269 0.603 -0.117 0.00 0.00 +0.020 A BRANCH 42 44 ATOM 44 C LIG 1 9.672 0.988 -0.801 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 C LIG 1 10.950 0.382 -0.234 0.00 0.00 +0.074 A ATOM 46 C LIG 1 11.178 0.361 1.235 0.00 0.00 +0.011 A ATOM 47 C LIG 1 12.361 -0.223 1.685 0.00 0.00 +0.050 A ATOM 48 C LIG 1 12.651 -0.288 3.054 0.00 0.00 +0.014 A ATOM 49 C LIG 1 11.749 0.235 3.978 0.00 0.00 +0.001 A ATOM 50 C LIG 1 10.564 0.821 3.535 0.00 0.00 +0.001 A ATOM 51 C LIG 1 13.309 -0.774 0.704 0.00 0.00 +0.272 A ATOM 52 O LIG 1 14.363 -1.294 1.053 0.00 0.00 -0.266 OA ATOM 53 N LIG 1 12.944 -0.669 -0.616 0.00 0.00 -0.242 N ATOM 54 H LIG 1 13.588 -1.042 -1.306 0.00 0.00 +0.192 HD ATOM 55 C LIG 1 10.277 0.887 2.168 0.00 0.00 +0.010 A ATOM 56 N LIG 1 11.798 -0.112 -1.089 0.00 0.00 -0.175 NA ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 33 37 ENDBRANCH 1 29 TORSDOF 10