REMARK Name = BDB061466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.539 2.614 -0.934 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.327 1.372 -1.834 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.085 1.483 -3.030 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.301 0.176 -1.158 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.484 0.180 -0.161 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.675 -1.042 -1.688 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.140 -0.893 -1.599 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.557 0.099 -2.055 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.362 -1.834 -0.995 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.386 -1.694 -1.245 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.639 -3.092 -0.294 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.979 -4.177 -1.316 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.982 -4.129 -2.040 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.131 -5.218 -1.529 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.448 -5.815 -2.284 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.909 -5.575 -0.806 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.237 -4.555 -1.043 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.180 -3.678 -1.909 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.301 -4.624 -0.161 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.607 -3.996 -0.461 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.120 -3.615 0.931 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.550 -4.705 1.835 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.454 -5.050 -1.209 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.964 -6.088 -1.669 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.788 -4.874 -1.376 0.00 0.00 -0.302 N ATOM 26 H LIG 1 5.147 -5.584 -2.008 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.514 -3.599 -1.432 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.538 -3.073 -2.881 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.163 -3.773 -3.841 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.958 -1.808 -3.141 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.902 -1.565 -4.134 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.424 -0.729 -2.251 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.482 0.471 -2.439 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.204 0.959 -3.535 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.820 0.954 -1.333 0.00 0.00 -0.302 N ATOM 36 H LIG 1 4.038 1.470 -1.727 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.505 1.857 -0.375 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.197 2.961 -1.215 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.398 2.891 -1.530 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.440 3.951 -1.763 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.997 4.616 -2.293 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.069 4.361 -1.454 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.080 5.445 -0.375 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.711 5.286 0.671 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.394 6.617 -0.582 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.648 7.334 0.099 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.671 7.015 -1.776 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.239 8.474 -1.880 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.365 9.069 -2.956 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.577 9.137 -0.901 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.425 10.108 -1.176 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.135 8.802 0.459 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.383 7.470 0.563 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.858 7.489 1.911 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.416 5.761 1.743 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.497 5.428 2.761 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.359 5.654 3.965 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.660 4.819 2.388 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.289 4.784 3.181 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.309 4.713 1.071 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.566 3.765 0.093 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.383 3.470 0.229 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.178 -4.953 1.244 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.244 3.318 -1.016 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.585 2.832 -1.629 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 2.306 8.870 1.450 0.00 0.00 +0.232 C ATOM 67 O LIG 1 3.486 8.811 1.113 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.976 8.990 2.769 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.032 8.801 3.091 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 2.731 8.904 3.434 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 6.478 1.167 0.587 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 6.806 2.099 1.766 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.030 1.638 2.565 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 8.245 2.483 3.731 0.00 0.00 -0.356 N ATOM 75 H LIG 1 7.528 2.347 4.438 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 8.483 3.815 3.647 0.00 0.00 +0.188 C ATOM 77 N LIG 1 7.851 4.614 4.424 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 8.122 5.578 4.202 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 9.370 4.192 2.710 0.00 0.00 -0.370 N ATOM 80 H LIG 1 10.145 3.546 2.626 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 9.696 5.149 2.789 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -4.579 6.076 0.401 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.325 7.074 1.259 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -4.792 8.355 1.464 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -5.477 9.295 2.233 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -6.689 8.953 2.821 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -7.242 7.693 2.626 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -6.567 6.754 1.832 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -7.312 9.894 3.588 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -7.998 9.453 4.126 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.905 -3.773 -0.815 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 7.849 -4.697 -1.592 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 9.274 -4.733 -1.033 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 9.409 -5.416 0.335 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 8.937 -4.572 1.426 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.993 -5.098 2.298 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 9.560 -3.776 1.535 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 7.893 -0.380 -2.555 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 8.112 0.086 -3.978 0.00 0.00 +0.307 C ATOM 100 O LIG 1 7.663 -0.492 -4.958 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 8.933 1.157 -4.079 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 9.153 1.601 -3.229 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.463 -6.995 -1.244 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.622 -8.081 -0.167 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -2.065 -8.236 0.334 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -2.120 -9.210 1.419 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -1.405 -9.027 2.129 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -2.116 -10.540 1.188 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -1.310 -11.299 1.841 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -1.424 -12.260 1.506 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -3.006 -10.990 0.287 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -3.232 -11.966 0.395 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -3.845 -10.424 0.276 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -3.703 -3.016 0.819 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.359 -3.879 2.028 0.00 0.00 -0.034 A ATOM 116 C LIG 1 -3.995 -5.112 2.313 0.00 0.00 +0.058 A ATOM 117 C LIG 1 -3.589 -5.841 3.448 0.00 0.00 +0.012 A ATOM 118 C LIG 1 -2.598 -5.354 4.305 0.00 0.00 +0.001 A ATOM 119 C LIG 1 -1.972 -4.149 4.022 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -2.348 -3.416 2.896 0.00 0.00 +0.004 A BRANCH 116 121 ATOM 121 C LIG 1 -5.073 -5.715 1.429 0.00 0.00 +0.418 C ATOM 122 F LIG 1 -5.678 -6.813 1.957 0.00 0.00 -0.166 F ATOM 123 F LIG 1 -4.560 -6.105 0.227 0.00 0.00 -0.166 F ATOM 124 F LIG 1 -6.082 -4.849 1.139 0.00 0.00 -0.166 F ENDBRANCH 116 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 125 ATOM 125 C LIG 1 -5.123 -1.492 -3.096 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 C LIG 1 -6.440 -2.279 -3.077 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 C LIG 1 -7.672 -1.405 -2.834 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 N LIG 1 -8.722 -2.132 -2.140 0.00 0.00 -0.356 N ATOM 129 H LIG 1 -9.607 -2.005 -2.615 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 C LIG 1 -8.842 -2.134 -0.795 0.00 0.00 +0.188 C ATOM 131 N LIG 1 -9.950 -1.988 -0.161 0.00 0.00 -0.269 NA ATOM 132 H LIG 1 -10.709 -1.851 -0.832 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 N LIG 1 -7.718 -2.363 -0.089 0.00 0.00 -0.370 N ATOM 134 H LIG 1 -7.204 -3.134 -0.489 0.00 0.00 +0.159 HD ATOM 135 H LIG 1 -7.986 -2.610 0.862 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 6 125 BRANCH 1 136 ATOM 136 C LIG 1 -6.706 3.458 -1.463 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 C LIG 1 -9.103 4.194 -1.235 0.00 0.00 +0.007 C ATOM 138 C LIG 1 -8.023 3.263 -0.675 0.00 0.00 -0.015 C ATOM 139 C LIG 1 -8.521 1.821 -0.706 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 TORSDOF 35