REMARK Name = BDB055135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.387 -1.323 0.00 0.00 +0.151 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.735 -0.148 -0.749 0.00 0.00 +0.164 C ATOM 3 C LIG 1 -1.427 0.500 -0.264 0.00 0.00 +0.040 C ATOM 4 C LIG 1 -1.573 1.976 0.169 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -2.673 2.284 1.196 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -3.008 1.095 2.090 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -3.741 1.467 3.383 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -5.216 1.290 3.061 0.00 0.00 +0.034 C ATOM 9 C LIG 1 -5.243 0.153 2.041 0.00 0.00 +0.162 C ATOM 10 N LIG 1 -3.917 0.167 1.430 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -3.661 -0.675 0.368 0.00 0.00 +0.237 C ATOM 12 O LIG 1 -4.362 -1.677 0.184 0.00 0.00 -0.274 OA BRANCH 2 14 ATOM 13 C LIG 1 -3.619 0.727 -2.913 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.587 0.752 -1.538 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -4.403 1.140 -1.063 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -2.803 0.106 -3.591 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.752 1.567 -3.544 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 -4.429 1.855 -4.958 0.00 0.00 -0.320 NA ATOM 19 H LIG 1 -4.383 0.955 -5.446 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 -3.464 2.190 -4.997 0.00 0.00 +0.119 HD ENDBRANCH 17 18 BRANCH 17 22 ATOM 21 C LIG 1 -7.276 1.637 -3.913 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -6.087 0.822 -3.423 0.00 0.00 +0.024 C ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 2 14 BRANCH 9 23 ATOM 23 C LIG 1 -6.287 0.492 0.955 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -7.441 -0.253 1.030 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -7.367 -1.168 1.453 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -6.083 1.360 0.104 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.508 -0.099 0.049 0.00 0.00 +0.134 C BRANCH 27 28 ATOM 28 C LIG 1 -9.594 0.843 0.557 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -9.923 0.936 1.921 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.941 1.787 2.353 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -11.648 2.554 1.430 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -11.338 2.472 0.075 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.322 1.620 -0.360 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -8.989 -1.478 -0.392 0.00 0.00 -0.023 A ATOM 35 C LIG 1 -8.147 -2.251 -1.212 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -8.524 -3.531 -1.624 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.744 -4.062 -1.221 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -10.586 -3.316 -0.401 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -10.210 -2.036 0.014 0.00 0.00 +0.006 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 9 23 ENDBRANCH 1 3 BRANCH 1 40 ATOM 40 N LIG 1 0.359 -0.900 -1.289 0.00 0.00 -0.251 N ATOM 41 N LIG 1 0.103 -1.852 -2.197 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 0.915 -2.872 -1.948 0.00 0.00 -0.132 NA ATOM 43 C LIG 1 1.679 -2.554 -0.855 0.00 0.00 +0.108 A ATOM 44 C LIG 1 1.301 -1.313 -0.394 0.00 0.00 +0.136 A BRANCH 43 45 ATOM 45 C LIG 1 2.741 -3.478 -0.375 0.00 0.00 +0.219 C BRANCH 45 46 ATOM 46 O LIG 1 3.844 -2.816 0.271 0.00 0.00 -0.368 OA BRANCH 46 47 ATOM 47 C LIG 1 4.660 -2.041 -0.629 0.00 0.00 +0.145 C ATOM 48 C LIG 1 5.974 -2.788 -0.829 0.00 0.00 +0.040 C BRANCH 47 49 ATOM 49 C LIG 1 4.784 -0.606 -0.056 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 6.142 -0.316 0.612 0.00 0.00 +0.239 C ATOM 51 N LIG 1 6.308 -0.639 1.942 0.00 0.00 -0.295 N ATOM 52 C LIG 1 7.562 -0.349 2.652 0.00 0.00 +0.098 C ATOM 53 C LIG 1 7.137 -0.352 4.129 0.00 0.00 +0.026 C ATOM 54 C LIG 1 5.977 -1.338 4.167 0.00 0.00 +0.021 C ATOM 55 C LIG 1 5.255 -1.057 2.860 0.00 0.00 +0.108 C ATOM 56 O LIG 1 7.076 0.156 -0.048 0.00 0.00 -0.273 OA BRANCH 52 57 ATOM 57 C LIG 1 8.641 -1.392 2.314 0.00 0.00 +0.170 C BRANCH 57 58 ATOM 58 N LIG 1 9.940 -1.061 2.846 0.00 0.00 -0.218 N ATOM 59 C LIG 1 10.927 -0.252 2.362 0.00 0.00 +0.214 A ATOM 60 N LIG 1 11.925 -0.253 3.217 0.00 0.00 -0.101 NA ATOM 61 N LIG 1 11.552 -1.102 4.231 0.00 0.00 -0.022 NA ATOM 62 N LIG 1 10.345 -1.606 4.010 0.00 0.00 -0.043 NA BRANCH 59 63 ATOM 63 S LIG 1 10.847 0.646 0.890 0.00 0.00 -0.049 S BRANCH 63 64 ATOM 64 C LIG 1 11.134 -0.680 -0.272 0.00 0.00 +0.016 A ATOM 65 C LIG 1 12.263 -1.503 -0.190 0.00 0.00 +0.015 A ATOM 66 C LIG 1 12.451 -2.534 -1.112 0.00 0.00 +0.001 A ATOM 67 C LIG 1 11.521 -2.744 -2.126 0.00 0.00 +0.000 A ATOM 68 C LIG 1 10.400 -1.920 -2.223 0.00 0.00 +0.001 A ATOM 69 C LIG 1 10.211 -0.888 -1.303 0.00 0.00 +0.015 A ENDBRANCH 63 64 ENDBRANCH 59 63 ENDBRANCH 57 58 ENDBRANCH 52 57 ENDBRANCH 49 50 BRANCH 49 70 ATOM 70 N LIG 1 4.605 0.400 -1.114 0.00 0.00 -0.301 N ATOM 71 H LIG 1 5.391 0.518 -1.743 0.00 0.00 +0.150 HD ATOM 72 C LIG 1 3.733 1.464 -0.953 0.00 0.00 +0.230 C ATOM 73 O LIG 1 2.985 1.543 0.019 0.00 0.00 -0.274 OA BRANCH 72 74 ATOM 74 C LIG 1 3.791 2.497 -2.111 0.00 0.00 +0.137 C ATOM 75 C LIG 1 5.107 3.273 -2.094 0.00 0.00 +0.034 C BRANCH 74 76 ATOM 76 N LIG 1 2.584 3.355 -2.159 0.00 0.00 -0.309 NA ATOM 77 H LIG 1 2.551 3.820 -3.065 0.00 0.00 +0.122 HD ATOM 78 C LIG 1 2.523 4.375 -1.116 0.00 0.00 +0.101 C ENDBRANCH 74 76 ENDBRANCH 72 74 ENDBRANCH 49 70 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 1 40 TORSDOF 22