REMARK Name = BDB065174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.599 1.006 -1.016 0.00 0.00 -0.327 N ATOM 2 C LIG 1 0.813 2.232 -0.788 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.611 2.079 -1.377 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -1.400 0.961 -0.805 0.00 0.00 -0.291 NA ATOM 5 C LIG 1 -0.507 -0.149 -0.385 0.00 0.00 +0.104 C ATOM 6 C LIG 1 0.836 -0.244 -1.146 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.737 1.214 -1.974 0.00 0.00 -0.016 A ATOM 8 C LIG 1 4.941 0.152 -2.422 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.579 0.082 -2.097 0.00 0.00 +0.024 A ATOM 10 C LIG 1 2.946 1.069 -1.327 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.759 2.119 -0.874 0.00 0.00 +0.024 A ATOM 12 C LIG 1 5.125 2.193 -1.185 0.00 0.00 +0.010 A BRANCH 7 18 ATOM 13 C LIG 1 10.773 1.415 -1.047 0.00 0.00 +0.049 A ATOM 14 C LIG 1 9.507 1.378 -1.721 0.00 0.00 +0.030 A ATOM 15 C LIG 1 9.765 1.357 -3.086 0.00 0.00 +0.139 A ATOM 16 N LIG 1 8.875 1.312 -4.093 0.00 0.00 -0.237 NA ATOM 17 C LIG 1 7.592 1.277 -3.651 0.00 0.00 +0.121 A ATOM 18 C LIG 1 7.162 1.285 -2.318 0.00 0.00 +0.001 A ATOM 19 N LIG 1 11.118 1.385 -3.261 0.00 0.00 -0.345 N ATOM 20 H LIG 1 11.565 1.374 -4.167 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 8.155 1.349 -1.328 0.00 0.00 +0.022 A ATOM 22 C LIG 1 11.745 1.419 -2.039 0.00 0.00 +0.096 A BRANCH 13 23 ATOM 23 C LIG 1 10.994 1.440 0.397 0.00 0.00 +0.201 C ATOM 24 O LIG 1 10.090 1.510 1.224 0.00 0.00 -0.286 OA BRANCH 23 28 ATOM 25 C LIG 1 14.322 0.059 1.429 0.00 0.00 +0.084 A ATOM 26 C LIG 1 13.018 0.140 0.933 0.00 0.00 +0.159 A ATOM 27 F LIG 1 12.411 -0.976 0.500 0.00 0.00 -0.203 F ATOM 28 C LIG 1 12.364 1.364 0.895 0.00 0.00 +0.094 A ATOM 29 C LIG 1 13.005 2.509 1.354 0.00 0.00 +0.137 A ATOM 30 F LIG 1 12.391 3.699 1.321 0.00 0.00 -0.205 F ATOM 31 C LIG 1 14.311 2.440 1.838 0.00 0.00 +0.041 A ATOM 32 C LIG 1 14.978 1.212 1.868 0.00 0.00 +0.030 A BRANCH 25 33 ATOM 33 N LIG 1 15.028 -1.187 1.379 0.00 0.00 -0.218 N ATOM 34 H LIG 1 14.412 -2.001 1.488 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 15.945 -1.448 -0.029 0.00 0.00 +0.043 S ATOM 36 O LIG 1 15.620 -2.789 -0.465 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 15.800 -0.313 -0.914 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 17.615 -1.443 0.613 0.00 0.00 +0.188 C BRANCH 38 40 ATOM 39 C LIG 1 17.734 -3.777 1.648 0.00 0.00 +0.005 C ATOM 40 C LIG 1 17.850 -2.277 1.867 0.00 0.00 +0.021 C ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 25 33 ENDBRANCH 23 28 ENDBRANCH 13 23 ENDBRANCH 7 18 ENDBRANCH 1 10 BRANCH 4 41 ATOM 41 C LIG 1 -2.406 0.499 -1.794 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 C LIG 1 -3.495 -0.361 -1.135 0.00 0.00 +0.228 C ATOM 43 N LIG 1 -3.712 -0.071 0.194 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -3.303 0.809 0.499 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -4.147 -1.194 -1.762 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -4.867 -0.598 0.913 0.00 0.00 +0.164 C BRANCH 46 47 ATOM 47 C LIG 1 -6.072 0.282 0.487 0.00 0.00 +0.237 C ATOM 48 N LIG 1 -7.210 -0.353 0.041 0.00 0.00 -0.286 N ATOM 49 C LIG 1 -8.364 0.416 -0.406 0.00 0.00 +0.164 C ATOM 50 C LIG 1 -9.109 -0.539 -1.335 0.00 0.00 +0.065 C ATOM 51 C LIG 1 -8.837 -1.906 -0.708 0.00 0.00 +0.134 C ATOM 52 C LIG 1 -7.404 -1.776 -0.186 0.00 0.00 +0.140 C ATOM 53 O LIG 1 -6.003 1.515 0.509 0.00 0.00 -0.274 OA BRANCH 49 54 ATOM 54 C LIG 1 -9.274 0.817 0.773 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -10.158 1.831 0.463 0.00 0.00 -0.310 N ATOM 56 H LIG 1 -10.194 2.183 -0.484 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -9.269 0.234 1.855 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -11.246 2.183 1.345 0.00 0.00 +0.139 C BRANCH 58 59 ATOM 59 C LIG 1 -12.493 1.435 0.945 0.00 0.00 -0.030 A ATOM 60 C LIG 1 -13.358 1.951 -0.028 0.00 0.00 +0.006 A ATOM 61 C LIG 1 -14.482 1.224 -0.435 0.00 0.00 +0.009 A ATOM 62 C LIG 1 -14.762 -0.031 0.122 0.00 0.00 -0.010 A ATOM 63 C LIG 1 -13.894 -0.545 1.094 0.00 0.00 +0.009 A ATOM 64 C LIG 1 -12.768 0.178 1.498 0.00 0.00 +0.006 A BRANCH 62 65 ATOM 65 C LIG 1 -15.926 -0.807 -0.312 0.00 0.00 +0.042 A ATOM 66 C LIG 1 -16.015 -2.107 -0.794 0.00 0.00 +0.053 A ATOM 67 C LIG 1 -14.893 -3.061 -1.020 0.00 0.00 +0.067 C ATOM 68 N LIG 1 -17.300 -2.536 -1.097 0.00 0.00 -0.252 NA ATOM 69 C LIG 1 -18.158 -1.574 -0.844 0.00 0.00 +0.156 A ATOM 70 S LIG 1 -17.502 -0.120 -0.231 0.00 0.00 -0.075 S ENDBRANCH 62 65 ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 49 54 BRANCH 51 71 ATOM 71 O LIG 1 -8.989 -2.941 -1.664 0.00 0.00 -0.390 OA ATOM 72 H LIG 1 -8.353 -2.795 -2.386 0.00 0.00 +0.210 HD ENDBRANCH 51 71 ENDBRANCH 46 47 BRANCH 46 73 ATOM 73 C LIG 1 -4.639 -0.637 2.457 0.00 0.00 -0.011 C ATOM 74 C LIG 1 -4.407 0.757 3.071 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -5.851 -1.281 3.159 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -3.401 -1.511 2.767 0.00 0.00 +0.013 C ENDBRANCH 46 73 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 18