REMARK Name = BDB055608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.394 -0.284 -0.509 0.00 0.00 +0.163 C ATOM 2 N LIG 1 0.770 0.537 0.533 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.367 0.014 1.302 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.331 1.821 0.587 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -0.445 2.101 1.511 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 0.805 2.921 -0.376 0.00 0.00 +0.166 C ATOM 7 C LIG 1 -0.193 3.276 -1.497 0.00 0.00 +0.065 C ATOM 8 C LIG 1 -1.640 3.453 -1.105 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -2.587 2.489 -1.458 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -3.920 2.609 -1.050 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.331 3.677 -0.253 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.402 4.685 0.028 0.00 0.00 +0.023 A ATOM 13 N LIG 1 -5.622 3.831 0.291 0.00 0.00 -0.285 N ATOM 14 H LIG 1 -5.839 4.742 0.680 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -6.625 2.936 0.559 0.00 0.00 +0.218 C ATOM 16 O LIG 1 -7.682 3.368 1.029 0.00 0.00 -0.275 OA ATOM 17 C LIG 1 -6.429 1.468 0.285 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -7.334 0.568 1.125 0.00 0.00 +0.093 C ATOM 19 N LIG 1 -6.897 -0.812 0.914 0.00 0.00 -0.299 NA ATOM 20 C LIG 1 -7.452 -1.442 -0.297 0.00 0.00 +0.100 C ATOM 21 C LIG 1 -7.092 -2.951 -0.428 0.00 0.00 +0.100 C ATOM 22 N LIG 1 -5.946 -3.301 0.423 0.00 0.00 -0.299 NA ATOM 23 C LIG 1 -6.285 -3.037 1.839 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -5.399 -4.642 0.221 0.00 0.00 +0.093 C ATOM 25 C LIG 1 -4.879 -4.840 -1.204 0.00 0.00 +0.111 C ATOM 26 C LIG 1 -3.745 -5.829 -1.224 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -3.984 -7.039 -1.136 0.00 0.00 -0.275 OA ATOM 28 N LIG 1 -2.449 -5.445 -1.404 0.00 0.00 -0.285 N ATOM 29 H LIG 1 -1.867 -6.254 -1.588 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.797 -4.198 -1.433 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -2.286 -3.017 -0.877 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -1.554 -1.823 -0.972 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -0.316 -1.791 -1.624 0.00 0.00 -0.045 A ATOM 34 C LIG 1 0.193 -2.983 -2.149 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -0.534 -4.173 -2.041 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -7.056 -1.702 2.066 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -2.070 4.575 -0.390 0.00 0.00 +0.005 A ATOM 38 C LIG 1 0.479 -0.507 -1.728 0.00 0.00 +0.067 C ENDROOT BRANCH 1 41 ATOM 39 N LIG 1 3.515 -1.022 -1.501 0.00 0.00 -0.310 N ATOM 40 H LIG 1 3.173 -1.955 -1.307 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.838 0.058 -0.959 0.00 0.00 +0.234 C ATOM 42 O LIG 1 3.328 1.182 -0.922 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 4.895 -0.920 -1.918 0.00 0.00 +0.139 C BRANCH 43 47 ATOM 44 C LIG 1 7.476 -2.726 1.036 0.00 0.00 +0.014 A ATOM 45 C LIG 1 7.079 -1.391 1.171 0.00 0.00 +0.011 A ATOM 46 C LIG 1 6.242 -0.809 0.215 0.00 0.00 +0.006 A ATOM 47 C LIG 1 5.806 -1.547 -0.896 0.00 0.00 -0.030 A ATOM 48 C LIG 1 6.185 -2.892 -1.011 0.00 0.00 +0.006 A ATOM 49 C LIG 1 7.011 -3.478 -0.049 0.00 0.00 +0.011 A BRANCH 44 52 ATOM 50 N LIG 1 8.433 -4.655 2.113 0.00 0.00 -0.285 NA ATOM 51 H LIG 1 9.072 -4.932 2.863 0.00 0.00 +0.188 HD ATOM 52 C LIG 1 8.381 -3.365 2.038 0.00 0.00 +0.116 C BRANCH 52 53 ATOM 53 N LIG 1 9.167 -2.601 2.855 0.00 0.00 -0.343 N ATOM 54 H LIG 1 9.963 -3.077 3.263 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 9.433 -1.695 2.483 0.00 0.00 +0.144 HD ENDBRANCH 52 53 ENDBRANCH 44 52 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 1 41 BRANCH 6 56 ATOM 56 N LIG 1 1.077 4.142 0.458 0.00 0.00 -0.182 NA ATOM 57 H LIG 1 0.334 4.259 1.162 0.00 0.00 +0.148 HD BRANCH 56 58 ATOM 58 S LIG 1 2.560 4.177 1.288 0.00 0.00 +0.034 S ATOM 59 O LIG 1 2.423 5.273 2.226 0.00 0.00 -0.158 OA ATOM 60 O LIG 1 2.841 2.833 1.737 0.00 0.00 -0.158 OA BRANCH 58 61 ATOM 61 C LIG 1 3.691 4.667 -0.024 0.00 0.00 +0.220 C BRANCH 61 62 ATOM 62 C LIG 1 5.099 4.691 0.511 0.00 0.00 -0.025 A ATOM 63 C LIG 1 5.954 3.600 0.297 0.00 0.00 +0.005 A ATOM 64 C LIG 1 7.260 3.616 0.788 0.00 0.00 +0.000 A ATOM 65 C LIG 1 7.723 4.720 1.501 0.00 0.00 +0.000 A ATOM 66 C LIG 1 6.880 5.808 1.726 0.00 0.00 +0.000 A ATOM 67 C LIG 1 5.574 5.795 1.233 0.00 0.00 +0.005 A ENDBRANCH 61 62 ENDBRANCH 58 61 ENDBRANCH 56 58 ENDBRANCH 6 56 TORSDOF 9