REMARK Name = BDB060617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.985 0.069 0.986 0.00 0.00 +0.111 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 4.406 -0.280 0.657 0.00 0.00 -0.007 C ATOM 3 C LIG 1 4.892 -1.531 0.664 0.00 0.00 +0.064 C BRANCH 3 4 ATOM 4 C LIG 1 6.329 -1.799 0.370 0.00 0.00 +0.241 C ATOM 5 N LIG 1 6.614 -3.149 0.414 0.00 0.00 -0.282 N ATOM 6 H LIG 1 5.852 -3.779 0.622 0.00 0.00 +0.155 HD ATOM 7 O LIG 1 7.114 -0.889 0.132 0.00 0.00 -0.271 OA BRANCH 5 8 ATOM 8 C LIG 1 7.873 -3.765 0.242 0.00 0.00 +0.034 A ATOM 9 C LIG 1 9.054 -3.069 -0.031 0.00 0.00 +0.036 A ATOM 10 C LIG 1 10.273 -3.756 -0.140 0.00 0.00 +0.039 A ATOM 11 C LIG 1 10.297 -5.151 -0.022 0.00 0.00 +0.013 A ATOM 12 C LIG 1 9.122 -5.852 0.233 0.00 0.00 +0.003 A ATOM 13 C LIG 1 7.918 -5.161 0.371 0.00 0.00 +0.023 A BRANCH 10 14 ATOM 14 C LIG 1 11.570 -3.055 -0.381 0.00 0.00 +0.248 C ATOM 15 N LIG 1 11.666 -1.778 0.144 0.00 0.00 -0.282 N ATOM 16 H LIG 1 10.871 -1.423 0.659 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 12.450 -3.667 -0.976 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 12.793 -0.930 0.126 0.00 0.00 +0.034 A ATOM 19 C LIG 1 12.671 0.309 0.766 0.00 0.00 +0.025 A ATOM 20 C LIG 1 13.749 1.203 0.816 0.00 0.00 +0.025 A ATOM 21 C LIG 1 14.968 0.873 0.227 0.00 0.00 +0.034 A ATOM 22 C LIG 1 15.088 -0.360 -0.420 0.00 0.00 +0.025 A ATOM 23 C LIG 1 14.010 -1.253 -0.471 0.00 0.00 +0.025 A BRANCH 21 24 ATOM 24 N LIG 1 16.098 1.706 0.242 0.00 0.00 -0.280 N ATOM 25 H LIG 1 16.943 1.365 -0.213 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 16.232 2.962 0.804 0.00 0.00 +0.267 C ATOM 27 O LIG 1 15.377 3.603 1.402 0.00 0.00 -0.268 OA BRANCH 26 28 ATOM 28 C LIG 1 17.604 3.541 0.614 0.00 0.00 +0.126 A ATOM 29 N LIG 1 18.502 2.746 -0.035 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 19.744 3.249 -0.219 0.00 0.00 +0.089 A ATOM 31 C LIG 1 20.118 4.516 0.225 0.00 0.00 +0.030 A ATOM 32 C LIG 1 19.177 5.306 0.884 0.00 0.00 +0.004 A ATOM 33 C LIG 1 17.893 4.813 1.085 0.00 0.00 +0.033 A BRANCH 30 34 ATOM 34 C LIG 1 20.648 2.343 -0.916 0.00 0.00 +0.084 A ATOM 35 N LIG 1 21.876 2.697 -1.416 0.00 0.00 -0.275 N ATOM 36 H LIG 1 22.324 3.605 -1.391 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 22.538 1.696 -2.021 0.00 0.00 -0.182 NA ATOM 38 C LIG 1 21.701 0.662 -1.921 0.00 0.00 +0.135 A ATOM 39 C LIG 1 20.517 1.005 -1.250 0.00 0.00 +0.050 A ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 21 24 ENDBRANCH 15 18 ENDBRANCH 10 14 ENDBRANCH 5 8 ENDBRANCH 3 4 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 N LIG 1 2.336 0.863 -0.057 0.00 0.00 -0.301 NA ATOM 41 C LIG 1 1.050 1.379 0.412 0.00 0.00 +0.105 C BRANCH 40 42 ATOM 42 C LIG 1 2.227 0.225 -1.382 0.00 0.00 +0.093 C BRANCH 42 43 ATOM 43 C LIG 1 1.573 -1.159 -1.494 0.00 0.00 +0.111 C BRANCH 43 46 ATOM 44 N LIG 1 -0.497 -2.399 -1.553 0.00 0.00 -0.313 N ATOM 45 H LIG 1 0.101 -3.213 -1.508 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 0.061 -1.136 -1.586 0.00 0.00 +0.214 C ATOM 47 O LIG 1 -0.614 -0.119 -1.687 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 -1.935 -2.594 -1.582 0.00 0.00 +0.132 C BRANCH 48 49 ATOM 49 C LIG 1 -2.591 -2.301 -0.230 0.00 0.00 +0.178 C BRANCH 49 50 ATOM 50 O LIG 1 -3.970 -2.671 -0.289 0.00 0.00 -0.376 OA BRANCH 50 51 ATOM 51 C LIG 1 -4.656 -2.428 0.940 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 C LIG 1 -5.135 -0.977 1.050 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 O LIG 1 -5.702 -0.667 2.321 0.00 0.00 -0.375 OA BRANCH 53 54 ATOM 54 C LIG 1 -6.971 -1.260 2.596 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 -8.111 -0.660 1.775 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 -9.347 -1.214 2.225 0.00 0.00 -0.376 OA BRANCH 56 57 ATOM 57 C LIG 1 -10.468 -0.821 1.431 0.00 0.00 +0.178 C BRANCH 57 58 ATOM 58 C LIG 1 -10.992 0.570 1.808 0.00 0.00 +0.132 C BRANCH 58 60 ATOM 59 C LIG 1 -13.259 0.539 0.825 0.00 0.00 +0.213 C ATOM 60 N LIG 1 -11.988 1.071 0.878 0.00 0.00 -0.313 N ATOM 61 H LIG 1 -11.707 1.754 0.188 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 -13.646 -0.354 1.567 0.00 0.00 -0.276 OA BRANCH 59 63 ATOM 63 C LIG 1 -14.111 1.161 -0.266 0.00 0.00 +0.096 C BRANCH 63 64 ATOM 64 C LIG 1 -15.525 0.583 -0.330 0.00 0.00 +0.009 C BRANCH 64 65 ATOM 65 C LIG 1 -16.436 1.142 0.768 0.00 0.00 +0.001 C BRANCH 65 66 ATOM 66 C LIG 1 -17.798 0.441 0.848 0.00 0.00 +0.002 C BRANCH 66 67 ATOM 67 C LIG 1 -18.605 0.406 -0.454 0.00 0.00 +0.024 C BRANCH 67 70 ATOM 68 C LIG 1 -21.034 1.946 0.496 0.00 0.00 +0.030 C ATOM 69 C LIG 1 -19.933 2.679 -0.265 0.00 0.00 +0.092 C ATOM 70 C LIG 1 -18.936 1.780 -1.031 0.00 0.00 +0.094 C ATOM 71 N LIG 1 -19.545 1.692 -2.342 0.00 0.00 -0.295 N ATOM 72 H LIG 1 -19.102 1.285 -3.156 0.00 0.00 +0.151 HD ATOM 73 C LIG 1 -20.351 2.797 -2.558 0.00 0.00 +0.300 C ATOM 74 O LIG 1 -20.805 3.148 -3.629 0.00 0.00 -0.253 OA ATOM 75 N LIG 1 -20.520 3.440 -1.347 0.00 0.00 -0.295 N ATOM 76 H LIG 1 -21.164 4.214 -1.264 0.00 0.00 +0.151 HD ENDBRANCH 67 70 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 59 63 ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 30