REMARK Name = BDB060243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.042 -0.645 1.191 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.878 -0.970 -1.149 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.011 -0.414 0.103 0.00 0.00 -0.300 N ATOM 4 H LIG 1 1.952 -0.217 0.429 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.210 -1.346 -1.573 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.163 -0.918 -2.007 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 4.546 -0.532 -1.401 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.337 -1.152 -1.163 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.256 -1.819 -0.403 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.757 0.186 -2.377 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.622 -0.792 -0.325 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 8.003 -0.036 0.021 0.00 0.00 +0.234 C ATOM 13 N LIG 1 6.885 -0.199 -0.767 0.00 0.00 -0.302 N ATOM 14 H LIG 1 6.909 0.080 -1.746 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 8.014 -0.221 1.241 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 9.275 0.350 -0.760 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 11.429 1.462 -0.249 0.00 0.00 +0.234 C ATOM 18 N LIG 1 10.229 0.942 0.171 0.00 0.00 -0.302 N ATOM 19 H LIG 1 10.122 0.700 1.154 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 11.726 1.572 -1.438 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 12.356 1.949 0.880 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 15.714 0.371 0.150 0.00 0.00 +0.109 C ATOM 23 C LIG 1 14.403 0.589 0.859 0.00 0.00 +0.211 C ATOM 24 N LIG 1 13.738 1.732 0.467 0.00 0.00 -0.304 N ATOM 25 H LIG 1 13.963 2.061 -0.465 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 13.977 -0.197 1.701 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 12.065 3.404 1.286 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 11.915 4.462 0.169 0.00 0.00 -0.015 C ATOM 29 C LIG 1 13.187 4.676 -0.650 0.00 0.00 +0.007 C ATOM 30 C LIG 1 11.494 5.799 0.799 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 9.803 -0.871 -1.515 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 10.059 -2.023 -0.591 0.00 0.00 +0.307 C ATOM 33 O LIG 1 9.290 -2.946 -0.378 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 11.255 -1.951 0.018 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 11.330 -2.745 0.589 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 5.146 -0.252 1.025 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 5.389 -1.274 2.131 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 5.471 -0.560 3.446 0.00 0.00 +0.305 C ATOM 39 O LIG 1 4.525 -0.454 4.213 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 6.680 0.002 3.659 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.307 -0.109 2.898 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 2.116 -1.859 -3.214 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 2.022 -3.345 -2.852 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 1.927 -4.200 -4.093 0.00 0.00 +0.305 C ATOM 45 O LIG 1 2.200 -3.831 -5.224 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 1.518 -5.461 -3.828 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 1.316 -5.629 -2.888 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -1.192 0.289 1.127 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -1.640 0.593 -0.136 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -1.293 0.021 -0.904 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -1.818 0.631 2.129 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -2.829 1.391 -0.386 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -4.061 0.554 -0.748 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -4.068 -0.730 -0.233 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.559 -0.833 0.641 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -5.001 1.024 -1.386 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.253 -1.570 -0.388 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 -6.215 -1.198 0.756 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.429 -0.713 0.335 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -7.690 -0.916 -0.631 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -5.889 -1.282 1.939 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.516 -0.376 1.269 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -9.719 -0.077 0.360 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.458 0.899 -0.591 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -8.468 1.090 -0.726 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -10.790 -0.674 0.432 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.260 0.929 -1.804 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -9.639 -0.129 -2.750 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -8.535 -0.644 -2.565 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -10.378 -0.453 -3.853 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -11.380 -0.317 -3.857 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -10.024 -1.220 -4.414 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -10.239 2.316 -2.462 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -10.700 3.474 -1.549 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -12.113 3.264 -1.005 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -10.633 4.800 -2.313 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -8.173 0.831 2.158 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -9.268 1.176 3.138 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -10.105 2.280 2.919 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -11.125 2.587 3.822 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -11.320 1.789 4.949 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -10.492 0.691 5.175 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -9.471 0.384 4.276 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -4.893 -3.060 -0.296 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C LIG 1 -6.054 -3.955 -0.663 0.00 0.00 -0.045 A ATOM 86 C LIG 1 -6.365 -4.204 -2.008 0.00 0.00 +0.007 A ATOM 87 C LIG 1 -7.465 -4.996 -2.347 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -8.260 -5.532 -1.338 0.00 0.00 +0.117 A ATOM 89 C LIG 1 -7.973 -5.290 0.000 0.00 0.00 +0.045 A ATOM 90 C LIG 1 -6.869 -4.505 0.337 0.00 0.00 +0.007 A BRANCH 88 91 ATOM 91 O LIG 1 -9.340 -6.311 -1.625 0.00 0.00 -0.507 OA ATOM 92 H LIG 1 -9.388 -6.428 -2.588 0.00 0.00 +0.292 HD ENDBRANCH 88 91 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 93 ATOM 93 C LIG 1 0.753 -0.481 2.559 0.00 0.00 +0.141 C ATOM 94 C LIG 1 0.153 -1.372 3.636 0.00 0.00 +0.040 C BRANCH 93 95 ATOM 95 O LIG 1 2.145 -0.831 2.414 0.00 0.00 -0.390 OA ATOM 96 H LIG 1 2.582 -0.605 3.268 0.00 0.00 +0.210 HD ENDBRANCH 93 95 ENDBRANCH 1 93 TORSDOF 40