REMARK Name = BDB061131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.589 0.015 0.586 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -2.349 0.479 -0.731 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.027 0.653 -1.161 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.037 0.370 -0.303 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.209 -0.092 0.992 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.521 -0.269 1.439 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.464 0.748 -1.564 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.597 -0.246 -2.655 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.668 0.214 -3.670 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.398 1.523 -4.307 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.966 1.375 -5.694 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.413 2.313 -3.536 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.562 2.162 -2.006 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -4.488 -0.532 2.133 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -3.948 -0.120 0.940 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -4.562 0.134 0.170 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -3.882 -0.841 3.152 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -9.133 -1.744 0.396 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -8.198 -1.072 1.365 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.798 -1.141 1.236 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -6.117 -2.067 -0.063 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -5.974 -0.512 2.185 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -6.543 0.156 3.284 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -7.925 0.261 3.414 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -8.731 -0.392 2.468 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -10.065 -0.349 2.631 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -8.485 0.808 4.574 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -9.467 1.055 4.467 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -7.933 1.535 5.018 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 0.892 -0.386 1.856 0.00 0.00 -0.065 C ATOM 31 C LIG 1 1.831 -0.634 2.562 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 2.993 -0.938 3.400 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 4.178 -0.966 2.575 0.00 0.00 -0.300 N ATOM 34 H LIG 1 4.121 -1.500 1.721 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 5.218 -0.087 2.765 0.00 0.00 +0.245 C ATOM 36 O LIG 1 5.277 0.720 3.683 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 6.307 -0.133 1.750 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.661 -1.322 1.097 0.00 0.00 +0.014 A ATOM 39 C LIG 1 7.683 -1.318 0.144 0.00 0.00 +0.014 A ATOM 40 C LIG 1 8.359 -0.127 -0.141 0.00 0.00 +0.037 A ATOM 41 C LIG 1 8.008 1.062 0.502 0.00 0.00 +0.014 A ATOM 42 C LIG 1 6.991 1.055 1.458 0.00 0.00 +0.014 A BRANCH 40 43 ATOM 43 C LIG 1 9.411 -0.097 -1.179 0.00 0.00 +0.246 C ATOM 44 N LIG 1 10.537 -0.908 -1.024 0.00 0.00 -0.304 N ATOM 45 C LIG 1 11.528 -0.880 -2.083 0.00 0.00 +0.132 C ATOM 46 C LIG 1 10.999 -1.418 0.260 0.00 0.00 +0.132 C ATOM 47 O LIG 1 9.224 0.636 -2.146 0.00 0.00 -0.270 OA ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 9