REMARK Name = BDB033528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 2.232 0.051 0.00 0.00 +0.124 A ATOM 2 N LIG 1 1.523 1.882 1.063 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 2.864 1.951 0.842 0.00 0.00 +0.136 A ATOM 4 C LIG 1 3.485 2.358 -0.342 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.597 2.737 -1.351 0.00 0.00 +0.028 A ATOM 6 C LIG 1 1.213 2.676 -1.161 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 4.867 2.435 -0.527 0.00 0.00 -0.323 N ATOM 8 C LIG 1 5.428 1.847 -1.774 0.00 0.00 +0.084 C ATOM 9 C LIG 1 5.311 0.320 -1.758 0.00 0.00 +0.029 C ATOM 10 C LIG 1 6.890 2.340 -2.019 0.00 0.00 +0.106 C ATOM 11 N LIG 1 7.795 2.471 -0.876 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 7.142 2.937 0.345 0.00 0.00 +0.103 C ATOM 13 C LIG 1 5.753 2.337 0.648 0.00 0.00 +0.121 C BRANCH 11 14 ATOM 14 C LIG 1 8.877 1.508 -0.732 0.00 0.00 +0.089 C BRANCH 14 15 ATOM 15 C LIG 1 8.493 0.067 -0.380 0.00 0.00 +0.050 C BRANCH 15 16 ATOM 16 C LIG 1 9.715 -0.785 -0.123 0.00 0.00 -0.043 A ATOM 17 C LIG 1 10.173 -0.998 1.181 0.00 0.00 +0.044 A ATOM 18 C LIG 1 11.313 -1.770 1.411 0.00 0.00 +0.145 A ATOM 19 F LIG 1 11.762 -1.846 2.673 0.00 0.00 -0.204 F ATOM 20 C LIG 1 12.029 -2.351 0.354 0.00 0.00 +0.073 A ATOM 21 C LIG 1 11.575 -2.117 -0.951 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.429 -1.347 -1.188 0.00 0.00 +0.005 A BRANCH 20 23 ATOM 23 N LIG 1 13.192 -3.152 0.569 0.00 0.00 -0.252 N ATOM 24 C LIG 1 13.306 -4.000 1.672 0.00 0.00 +0.313 C ATOM 25 O LIG 1 12.397 -4.333 2.426 0.00 0.00 -0.252 OA ATOM 26 N LIG 1 14.546 -4.572 1.831 0.00 0.00 -0.240 N ATOM 27 H LIG 1 14.611 -5.197 2.623 0.00 0.00 +0.159 HD ATOM 28 C LIG 1 15.386 -4.882 0.796 0.00 0.00 +0.222 C ATOM 29 O LIG 1 16.239 -5.760 0.901 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 15.134 -4.163 -0.500 0.00 0.00 +0.115 C ATOM 31 C LIG 1 14.390 -2.877 -0.213 0.00 0.00 +0.124 C ENDBRANCH 20 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 N LIG 1 -0.659 2.187 0.336 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -0.755 1.780 1.258 0.00 0.00 +0.155 HD BRANCH 32 38 ATOM 34 C LIG 1 -4.077 1.780 -0.880 0.00 0.00 +0.076 A ATOM 35 N LIG 1 -3.871 1.375 -2.150 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 -2.598 1.247 -2.536 0.00 0.00 +0.223 A ATOM 37 N LIG 1 -1.517 1.489 -1.786 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 -1.732 1.882 -0.521 0.00 0.00 +0.128 A ATOM 39 C LIG 1 -3.017 2.049 -0.030 0.00 0.00 +0.072 A BRANCH 34 45 ATOM 40 C LIG 1 -7.651 1.592 2.658 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -7.280 1.862 1.222 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -8.239 2.261 0.265 0.00 0.00 -0.025 A ATOM 43 C LIG 1 -7.809 2.454 -1.058 0.00 0.00 +0.006 A ATOM 44 C LIG 1 -6.467 2.297 -1.417 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -5.492 1.934 -0.478 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.929 1.713 0.840 0.00 0.00 +0.013 A BRANCH 42 47 ATOM 47 C LIG 1 -9.713 2.398 0.630 0.00 0.00 +0.101 C ATOM 48 C LIG 1 -10.453 3.503 -0.135 0.00 0.00 +0.033 C BRANCH 47 49 ATOM 49 N LIG 1 -10.360 1.112 0.435 0.00 0.00 -0.301 N ATOM 50 H LIG 1 -9.945 0.463 -0.223 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -11.532 0.759 1.084 0.00 0.00 +0.302 C ATOM 52 O LIG 1 -12.077 1.529 1.872 0.00 0.00 -0.265 OA BRANCH 51 53 ATOM 53 C LIG 1 -12.039 -0.562 0.753 0.00 0.00 +0.313 A ATOM 54 O LIG 1 -11.338 -1.353 -0.114 0.00 0.00 -0.328 OA ATOM 55 N LIG 1 -12.057 -2.541 -0.239 0.00 0.00 -0.060 NA ATOM 56 C LIG 1 -13.116 -2.352 0.562 0.00 0.00 +0.178 A ATOM 57 N LIG 1 -13.139 -1.134 1.195 0.00 0.00 -0.187 NA BRANCH 56 58 ATOM 58 C LIG 1 -14.193 -3.393 0.744 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -15.255 -2.923 1.759 0.00 0.00 +0.019 C ATOM 60 C LIG 1 -13.582 -4.708 1.265 0.00 0.00 +0.019 C ATOM 61 C LIG 1 -14.899 -3.663 -0.599 0.00 0.00 +0.019 C ENDBRANCH 56 58 ENDBRANCH 51 53 ENDBRANCH 47 49 ENDBRANCH 42 47 ENDBRANCH 34 45 ENDBRANCH 32 38 ENDBRANCH 1 32 TORSDOF 12