REMARK Name = BDB023755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.100 -2.660 -0.142 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.833 -3.554 1.077 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.783 -3.344 2.264 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -4.236 -3.706 1.944 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 -5.164 -3.557 3.152 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 -5.503 -2.109 3.497 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 -6.465 -1.541 2.570 0.00 0.00 -0.311 N ATOM 8 H LIG 1 -7.387 -1.964 2.533 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -6.220 -0.382 1.863 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -5.131 0.169 1.792 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.402 0.183 1.152 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -7.348 0.672 -0.160 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -8.542 1.188 -0.718 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -9.789 1.166 -0.050 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -11.026 1.597 -0.790 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -12.137 2.264 -0.176 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -13.199 2.691 -0.938 0.00 0.00 +0.113 A ATOM 18 N LIG 1 -14.101 3.286 -0.097 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -14.985 3.685 -0.392 0.00 0.00 +0.165 HD ATOM 20 C LIG 1 -13.639 3.188 1.196 0.00 0.00 +0.089 A ATOM 21 C LIG 1 -13.319 2.477 -2.357 0.00 0.00 +0.275 A ATOM 22 O LIG 1 -14.280 2.880 -3.007 0.00 0.00 -0.265 OA ATOM 23 N LIG 1 -12.238 1.747 -2.893 0.00 0.00 -0.316 N ATOM 24 C LIG 1 -12.244 1.417 -4.308 0.00 0.00 +0.152 C ATOM 25 C LIG 1 -12.420 2.527 1.178 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -11.550 2.093 2.311 0.00 0.00 +0.149 C ATOM 27 N LIG 1 -10.934 0.762 2.140 0.00 0.00 -0.278 N ATOM 28 C LIG 1 -11.140 1.339 -2.119 0.00 0.00 +0.098 A ATOM 29 C LIG 1 -9.800 0.735 1.297 0.00 0.00 +0.044 A ATOM 30 C LIG 1 -8.605 0.257 1.870 0.00 0.00 +0.037 A BRANCH 27 31 ATOM 31 C LIG 1 -11.702 -0.343 2.569 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -11.395 -1.661 2.176 0.00 0.00 +0.166 A ATOM 33 F LIG 1 -10.376 -1.940 1.344 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -12.141 -2.742 2.646 0.00 0.00 +0.081 A ATOM 35 C LIG 1 -13.191 -2.494 3.506 0.00 0.00 +0.144 A ATOM 36 F LIG 1 -13.924 -3.505 3.992 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -13.460 -1.189 3.865 0.00 0.00 +0.151 A ATOM 38 N LIG 1 -12.745 -0.124 3.419 0.00 0.00 -0.234 NA ENDBRANCH 27 31 BRANCH 12 39 ATOM 39 C LIG 1 -6.100 0.666 -1.015 0.00 0.00 +0.201 C BRANCH 39 40 ATOM 40 S LIG 1 -6.210 -0.572 -2.312 0.00 0.00 -0.030 S ATOM 41 O LIG 1 -4.936 -0.592 -3.011 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -7.438 -0.371 -3.067 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 -6.355 -2.117 -1.449 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 12 39 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 -2.089 -1.152 0.132 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 C LIG 1 -0.751 -0.591 0.626 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 0.342 -0.617 -0.445 0.00 0.00 +0.009 C BRANCH 46 47 ATOM 47 C LIG 1 1.613 0.099 0.019 0.00 0.00 +0.096 C BRANCH 47 50 ATOM 48 N LIG 1 3.753 0.953 -0.714 0.00 0.00 -0.304 N ATOM 49 H LIG 1 3.957 1.027 0.276 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 2.620 0.269 -1.103 0.00 0.00 +0.214 C ATOM 51 O LIG 1 2.436 -0.123 -2.249 0.00 0.00 -0.276 OA BRANCH 48 52 ATOM 52 C LIG 1 4.869 1.170 -1.640 0.00 0.00 +0.164 C BRANCH 52 55 ATOM 53 C LIG 1 7.974 -1.157 -1.602 0.00 0.00 +0.140 C ATOM 54 N LIG 1 6.772 -0.433 -2.011 0.00 0.00 -0.288 N ATOM 55 C LIG 1 6.061 0.330 -1.104 0.00 0.00 +0.237 C ATOM 56 O LIG 1 6.403 0.390 0.088 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 6.246 -0.973 -3.264 0.00 0.00 +0.140 C ATOM 58 C LIG 1 7.011 -2.285 -3.476 0.00 0.00 +0.134 C ATOM 59 C LIG 1 8.348 -2.039 -2.797 0.00 0.00 +0.062 C BRANCH 53 64 ATOM 60 C LIG 1 10.443 1.206 -0.036 0.00 0.00 +0.134 C ATOM 61 C LIG 1 10.396 1.546 -1.562 0.00 0.00 +0.265 C ATOM 62 O LIG 1 10.982 2.475 -2.109 0.00 0.00 -0.271 OA ATOM 63 N LIG 1 9.555 0.660 -2.213 0.00 0.00 -0.166 NA ATOM 64 C LIG 1 9.055 -0.125 -1.295 0.00 0.00 +0.109 C ATOM 65 N LIG 1 9.507 0.068 -0.004 0.00 0.00 -0.316 N ATOM 66 H LIG 1 8.752 0.117 0.679 0.00 0.00 +0.148 HD ATOM 67 C LIG 1 9.885 2.367 0.785 0.00 0.00 +0.047 C BRANCH 60 71 ATOM 68 C LIG 1 14.502 0.003 1.075 0.00 0.00 -0.010 A ATOM 69 C LIG 1 14.245 1.259 0.515 0.00 0.00 +0.009 A ATOM 70 C LIG 1 12.938 1.648 0.191 0.00 0.00 +0.007 A ATOM 71 C LIG 1 11.848 0.790 0.407 0.00 0.00 -0.016 A ATOM 72 C LIG 1 12.109 -0.454 1.011 0.00 0.00 +0.007 A ATOM 73 C LIG 1 13.416 -0.843 1.336 0.00 0.00 +0.009 A BRANCH 68 76 ATOM 74 C LIG 1 16.869 1.524 2.718 0.00 0.00 +0.067 C ATOM 75 C LIG 1 16.920 0.216 2.011 0.00 0.00 +0.053 A ATOM 76 C LIG 1 15.883 -0.420 1.338 0.00 0.00 +0.042 A ATOM 77 S LIG 1 16.463 -1.921 0.711 0.00 0.00 -0.075 S ATOM 78 C LIG 1 18.010 -1.590 1.349 0.00 0.00 +0.156 A ATOM 79 N LIG 1 18.136 -0.465 2.012 0.00 0.00 -0.252 NA ENDBRANCH 68 76 ENDBRANCH 60 71 ENDBRANCH 53 64 BRANCH 58 80 ATOM 80 O LIG 1 6.337 -3.357 -2.816 0.00 0.00 -0.390 OA ATOM 81 H LIG 1 6.838 -4.174 -2.994 0.00 0.00 +0.210 HD ENDBRANCH 58 80 ENDBRANCH 52 55 BRANCH 52 82 ATOM 82 C LIG 1 5.218 2.688 -1.807 0.00 0.00 -0.011 C ATOM 83 C LIG 1 3.989 3.432 -2.381 0.00 0.00 +0.013 C ATOM 84 C LIG 1 5.615 3.362 -0.480 0.00 0.00 +0.013 C ATOM 85 C LIG 1 6.379 2.860 -2.804 0.00 0.00 +0.013 C ENDBRANCH 52 82 ENDBRANCH 48 52 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 22