REMARK Name = BDB061492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.423 1.720 -0.992 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.216 0.599 -1.707 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.130 0.832 -2.496 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.795 -0.693 -1.574 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.326 -1.339 -2.160 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.124 -1.327 -0.433 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.670 -2.733 -0.903 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.067 -3.215 -1.968 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.851 -3.504 -0.137 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.693 -4.421 -0.539 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.026 -3.118 1.011 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.651 -2.526 0.617 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.364 -1.384 0.987 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.704 -3.207 -0.087 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.113 -2.629 -0.267 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.832 -4.413 -0.910 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.723 -5.711 -0.072 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.574 -6.586 -0.269 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.273 -5.888 0.861 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.567 -5.201 0.984 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.011 -5.538 2.408 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.476 -6.952 2.620 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.553 -5.808 -0.047 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.491 -6.985 -0.405 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.517 -4.998 -0.569 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.939 -5.362 -1.420 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.367 -4.072 0.175 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.544 -2.763 -0.644 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.561 -2.157 -1.070 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.835 -2.308 -0.816 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.586 -2.730 -0.288 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.150 -0.983 -1.342 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.745 0.079 -0.287 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.263 -0.210 0.807 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.032 1.377 -0.624 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.447 1.631 -1.518 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.649 2.506 0.220 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.494 3.711 -0.727 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.048 3.714 -1.833 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.732 4.781 -0.389 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.774 5.537 -1.063 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.955 5.021 0.821 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.596 6.156 1.624 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.808 6.186 1.849 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.804 7.167 2.085 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.271 7.854 2.673 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.382 7.370 1.847 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.873 8.557 2.667 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.511 8.996 3.626 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.681 9.127 2.342 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.387 9.864 2.982 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -0.168 8.953 1.159 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.770 7.551 0.952 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.383 6.742 2.474 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.139 5.252 1.743 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.161 4.431 0.910 0.00 0.00 +0.223 C ATOM 57 O LIG 1 0.048 4.380 1.138 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -1.651 3.697 -0.132 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -0.934 3.160 -0.625 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -2.941 3.807 -0.833 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.072 2.530 -1.679 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.088 2.078 -2.273 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 0.178 -6.984 1.820 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.271 1.920 -1.901 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.118 1.136 -2.533 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -1.279 10.025 1.211 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -1.511 10.703 2.209 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -2.010 10.202 0.069 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.640 9.974 -0.843 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.688 10.954 0.106 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 6.621 2.722 1.392 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.118 2.541 1.096 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.762 3.693 0.327 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.146 3.373 0.029 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.528 2.554 0.494 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.078 4.263 -0.356 0.00 0.00 +0.188 C ATOM 77 N LIG 1 10.943 5.516 -0.593 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 9.970 5.786 -0.442 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 12.296 3.706 -0.487 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.925 4.418 -0.850 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 12.293 2.921 -1.130 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 -2.890 5.031 -1.786 0.00 0.00 +0.068 C BRANCH 82 83 ATOM 83 C LIG 1 -4.171 5.361 -2.525 0.00 0.00 -0.028 A ATOM 84 C LIG 1 -5.108 6.303 -2.048 0.00 0.00 +0.055 A ATOM 85 C LIG 1 -6.287 6.548 -2.766 0.00 0.00 +0.019 A ATOM 86 C LIG 1 -6.540 5.875 -3.958 0.00 0.00 +0.001 A ATOM 87 C LIG 1 -5.615 4.957 -4.447 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -4.436 4.707 -3.740 0.00 0.00 +0.005 A BRANCH 84 89 ATOM 89 C LIG 1 -4.894 7.024 -0.830 0.00 0.00 +0.099 C ATOM 90 N LIG 1 -4.688 7.586 0.165 0.00 0.00 -0.191 NA ENDBRANCH 84 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 5.655 -4.792 0.625 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.432 -5.450 -0.530 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 7.891 -5.773 -0.193 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.802 -4.546 -0.039 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 8.986 -3.777 -1.264 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.102 -3.535 -1.729 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 9.458 -4.368 -1.963 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 5.621 -0.717 -2.754 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 6.631 -1.197 -3.762 0.00 0.00 +0.307 C ATOM 100 O LIG 1 7.192 -2.285 -3.702 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 6.845 -0.336 -4.781 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.306 0.478 -4.773 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.107 -4.364 -2.121 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.251 -5.386 -3.220 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 0.731 -6.561 -3.316 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 2.028 -6.104 -3.762 0.00 0.00 -0.356 N ATOM 107 H LIG 1 2.077 -5.141 -4.088 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 3.237 -6.568 -3.416 0.00 0.00 +0.188 C ATOM 109 N LIG 1 4.274 -5.809 -3.461 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 5.062 -6.410 -3.186 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 3.328 -7.810 -2.919 0.00 0.00 -0.370 N ATOM 112 H LIG 1 3.045 -7.792 -1.930 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 2.658 -8.432 -3.348 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 -2.901 -4.260 2.032 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.112 -4.335 2.936 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -5.232 -5.101 2.577 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -6.356 -5.142 3.405 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.373 -4.412 4.592 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.267 -3.649 4.957 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.139 -3.611 4.136 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -6.081 -1.398 0.769 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -7.291 -2.323 0.547 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -8.259 -2.267 1.732 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -9.247 -3.333 1.605 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -8.798 -4.209 1.359 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -10.113 -3.612 2.599 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -10.285 -4.826 2.980 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -10.954 -4.845 3.752 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -10.759 -2.553 3.120 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -10.932 -1.838 2.422 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -11.619 -2.789 3.604 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 C LIG 1 -6.303 2.972 -0.798 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -8.474 2.003 0.196 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -7.253 2.893 0.426 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -7.729 4.299 0.810 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34