REMARK Name = BDB033015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 1.567 2.634 0.00 0.00 +0.178 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.776 1.872 1.556 0.00 0.00 +0.132 C BRANCH 2 3 ATOM 3 N LIG 1 -1.081 0.748 0.691 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -1.022 0.871 -0.316 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -1.921 -0.266 1.098 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -2.284 -0.417 2.260 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -2.312 -1.235 -0.026 0.00 0.00 +0.180 C BRANCH 7 8 ATOM 8 N LIG 1 -2.424 -0.534 -1.335 0.00 0.00 -0.291 NA ATOM 9 C LIG 1 -3.594 0.401 -1.323 0.00 0.00 +0.104 C ATOM 10 C LIG 1 -4.313 0.515 -2.684 0.00 0.00 +0.122 C ATOM 11 N LIG 1 -4.869 -0.789 -3.106 0.00 0.00 -0.313 N ATOM 12 C LIG 1 -4.011 -1.950 -2.767 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.563 -1.518 -2.440 0.00 0.00 +0.104 C BRANCH 11 14 ATOM 14 C LIG 1 -6.202 -1.000 -2.695 0.00 0.00 +0.122 A ATOM 15 N LIG 1 -6.744 -0.200 -1.754 0.00 0.00 -0.230 NA ATOM 16 C LIG 1 -8.023 -0.413 -1.360 0.00 0.00 +0.093 A ATOM 17 C LIG 1 -8.801 -1.439 -1.877 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -8.250 -2.260 -2.853 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -6.941 -2.037 -3.267 0.00 0.00 +0.044 A BRANCH 16 20 ATOM 20 C LIG 1 -8.468 0.523 -0.336 0.00 0.00 +0.111 A ATOM 21 N LIG 1 -9.770 0.902 -0.067 0.00 0.00 -0.209 N ATOM 22 C LIG 1 -9.719 1.838 0.955 0.00 0.00 +0.155 A ATOM 23 C LIG 1 -10.941 2.396 1.379 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -12.076 1.994 0.803 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -12.021 0.944 -0.267 0.00 0.00 +0.143 A ATOM 26 N LIG 1 -8.491 2.061 1.361 0.00 0.00 -0.234 NA ATOM 27 N LIG 1 -10.894 0.436 -0.693 0.00 0.00 -0.149 NA ATOM 28 C LIG 1 -7.715 1.263 0.559 0.00 0.00 +0.143 A BRANCH 25 29 ATOM 29 N LIG 1 -13.219 0.507 -0.827 0.00 0.00 -0.307 N ATOM 30 C LIG 1 -13.957 -0.567 -0.138 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -15.008 -1.007 -1.162 0.00 0.00 +0.029 C ATOM 32 C LIG 1 -14.242 -0.928 -2.469 0.00 0.00 +0.021 C ATOM 33 C LIG 1 -13.251 0.220 -2.276 0.00 0.00 +0.107 C BRANCH 30 34 ATOM 34 C LIG 1 -14.551 -0.123 1.180 0.00 0.00 -0.024 A ATOM 35 C LIG 1 -14.083 -0.697 2.375 0.00 0.00 +0.043 A ATOM 36 C LIG 1 -14.601 -0.284 3.598 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -14.142 -0.841 4.729 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -15.583 0.698 3.668 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -16.051 1.284 2.492 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -15.538 0.877 1.258 0.00 0.00 +0.005 A ENDBRANCH 30 34 ENDBRANCH 25 29 ENDBRANCH 16 20 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 O LIG 1 1.610 1.683 2.150 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 2.077 0.608 1.332 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 2.135 -0.756 2.030 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 2.725 -0.744 3.332 0.00 0.00 -0.375 OA BRANCH 44 45 ATOM 45 C LIG 1 4.059 -0.240 3.416 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 5.091 -1.155 2.757 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 5.114 -0.936 1.341 0.00 0.00 -0.375 OA BRANCH 47 48 ATOM 48 C LIG 1 6.105 -1.750 0.703 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 6.116 -1.479 -0.803 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 6.844 -0.293 -1.139 0.00 0.00 -0.376 OA BRANCH 50 51 ATOM 51 C LIG 1 6.099 0.909 -0.946 0.00 0.00 +0.178 C BRANCH 51 52 ATOM 52 C LIG 1 6.863 2.114 -1.516 0.00 0.00 +0.129 C BRANCH 52 53 ATOM 53 N LIG 1 7.907 2.607 -0.608 0.00 0.00 -0.342 N ATOM 54 H LIG 1 7.529 2.872 0.297 0.00 0.00 +0.146 HD BRANCH 53 59 ATOM 55 C LIG 1 11.021 0.660 -1.398 0.00 0.00 +0.047 A ATOM 56 C LIG 1 11.773 0.951 -0.239 0.00 0.00 +0.058 A ATOM 57 C LIG 1 11.246 1.811 0.735 0.00 0.00 +0.017 A ATOM 58 C LIG 1 9.958 2.330 0.590 0.00 0.00 +0.024 A ATOM 59 C LIG 1 9.155 1.992 -0.506 0.00 0.00 +0.029 A ATOM 60 C LIG 1 9.722 1.183 -1.503 0.00 0.00 +0.047 A BRANCH 55 63 ATOM 61 C LIG 1 12.066 -1.304 -4.453 0.00 0.00 +0.109 C ATOM 62 C LIG 1 11.063 -0.554 -3.613 0.00 0.00 +0.214 C ATOM 63 N LIG 1 11.611 -0.125 -2.421 0.00 0.00 -0.285 N ATOM 64 H LIG 1 12.600 -0.340 -2.270 0.00 0.00 +0.155 HD ATOM 65 O LIG 1 9.906 -0.413 -3.995 0.00 0.00 -0.276 OA ENDBRANCH 55 63 BRANCH 56 66 ATOM 66 C LIG 1 13.140 0.367 -0.047 0.00 0.00 +0.251 C ATOM 67 N LIG 1 13.475 0.074 1.257 0.00 0.00 -0.261 N ATOM 68 H LIG 1 12.801 0.167 2.003 0.00 0.00 +0.157 HD ATOM 69 O LIG 1 13.822 0.143 -1.042 0.00 0.00 -0.270 OA BRANCH 67 70 ATOM 70 C LIG 1 14.699 -0.424 1.604 0.00 0.00 +0.167 A ATOM 71 S LIG 1 14.850 -0.784 3.263 0.00 0.00 -0.028 S ATOM 72 C LIG 1 16.456 -1.288 2.976 0.00 0.00 +0.187 A ATOM 73 C LIG 1 16.791 -1.139 1.644 0.00 0.00 +0.078 A ATOM 74 C LIG 1 18.081 -1.432 0.964 0.00 0.00 +0.068 C ATOM 75 N LIG 1 15.750 -0.649 0.862 0.00 0.00 -0.227 NA BRANCH 72 76 ATOM 76 N LIG 1 17.261 -1.784 4.053 0.00 0.00 +0.065 N ATOM 77 O LIG 1 16.814 -1.688 5.202 0.00 0.00 -0.126 OA ATOM 78 O LIG 1 18.357 -2.274 3.753 0.00 0.00 -0.126 OA ENDBRANCH 72 76 ENDBRANCH 67 70 ENDBRANCH 56 66 ENDBRANCH 53 59 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 26