REMARK Name = BDB055212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.263 2.380 -0.387 0.00 0.00 -0.006 A ATOM 2 C LIG 1 1.268 1.423 -0.593 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.059 0.078 -0.264 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -0.181 -0.336 0.266 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -1.178 0.630 0.472 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.958 1.971 0.153 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.466 4.259 -2.372 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -0.261 4.620 -1.576 0.00 0.00 +0.053 A ATOM 9 C LIG 1 0.472 3.786 -0.741 0.00 0.00 +0.042 A ATOM 10 S LIG 1 1.782 4.667 -0.056 0.00 0.00 -0.075 S ATOM 11 C LIG 1 1.265 6.065 -0.897 0.00 0.00 +0.156 A ATOM 12 N LIG 1 0.206 5.925 -1.659 0.00 0.00 -0.252 NA ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 1.992 -0.915 -0.421 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 3.278 -0.556 -0.928 0.00 0.00 +0.257 C BRANCH 14 15 ATOM 15 C LIG 1 4.171 -1.802 -0.937 0.00 0.00 +0.201 C BRANCH 15 16 ATOM 16 O LIG 1 4.411 -2.357 0.360 0.00 0.00 -0.374 OA BRANCH 16 17 ATOM 17 C LIG 1 5.226 -1.582 1.236 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 6.696 -1.532 0.812 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 7.530 -0.894 1.782 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.371 0.528 1.824 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 8.496 1.150 2.656 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 O LIG 1 9.709 1.338 1.915 0.00 0.00 -0.377 OA BRANCH 22 23 ATOM 23 C LIG 1 10.367 0.115 1.589 0.00 0.00 +0.160 C BRANCH 23 24 ATOM 24 C LIG 1 11.793 0.412 1.134 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 11.917 1.358 -0.067 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 11.277 0.827 -1.356 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 9.912 1.465 -1.637 0.00 0.00 +0.016 C BRANCH 27 28 ATOM 28 C LIG 1 9.260 0.945 -2.914 0.00 0.00 +0.108 C ATOM 29 CL LIG 1 8.704 -0.737 -2.730 0.00 0.00 -0.125 Cl ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 4 30 ATOM 30 C LIG 1 -0.393 -1.805 0.581 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 N LIG 1 -1.693 -2.124 1.140 0.00 0.00 -0.310 N ATOM 32 H LIG 1 -1.873 -1.801 2.080 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.765 -2.443 0.330 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -2.669 -2.607 -0.884 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.097 -2.624 1.087 0.00 0.00 +0.164 C ATOM 36 N LIG 1 -5.187 -2.027 0.325 0.00 0.00 -0.286 N ATOM 37 C LIG 1 -5.381 -0.661 0.319 0.00 0.00 +0.237 C ATOM 38 O LIG 1 -4.696 0.069 1.040 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -5.905 -3.034 -0.446 0.00 0.00 +0.140 C ATOM 40 C LIG 1 -5.182 -4.356 -0.165 0.00 0.00 +0.134 C ATOM 41 C LIG 1 -4.465 -4.100 1.161 0.00 0.00 +0.065 C BRANCH 40 42 ATOM 42 O LIG 1 -6.080 -5.446 -0.020 0.00 0.00 -0.390 OA ATOM 43 H LIG 1 -6.484 -5.607 -0.891 0.00 0.00 +0.210 HD ENDBRANCH 40 42 BRANCH 37 44 ATOM 44 C LIG 1 -6.514 -0.105 -0.579 0.00 0.00 +0.165 C BRANCH 44 45 ATOM 45 N LIG 1 -7.838 -0.436 -0.044 0.00 0.00 -0.281 N ATOM 46 C LIG 1 -8.886 -0.889 -0.827 0.00 0.00 +0.248 C ATOM 47 O LIG 1 -8.899 -1.080 -2.028 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -10.015 -1.132 0.078 0.00 0.00 +0.042 A ATOM 49 C LIG 1 -9.599 -0.848 1.378 0.00 0.00 -0.018 A ATOM 50 C LIG 1 -10.475 -0.998 2.438 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -11.775 -1.438 2.161 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -12.180 -1.721 0.843 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -11.291 -1.567 -0.222 0.00 0.00 +0.013 A ATOM 54 C LIG 1 -8.171 -0.410 1.376 0.00 0.00 +0.144 C ENDBRANCH 44 45 BRANCH 44 55 ATOM 55 C LIG 1 -6.321 1.401 -0.917 0.00 0.00 +0.012 C ATOM 56 C LIG 1 -6.699 2.371 0.203 0.00 0.00 +0.009 C ATOM 57 C LIG 1 -7.081 1.786 -2.192 0.00 0.00 +0.009 C ENDBRANCH 44 55 ENDBRANCH 37 44 ENDBRANCH 33 35 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 24