REMARK Name = BDB060487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.391 4.821 -0.804 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 1 0.863 3.815 -1.025 0.00 0.00 +0.229 C ATOM 3 N UNK A 1 -0.383 4.070 -1.578 0.00 0.00 -0.303 N ATOM 4 H UNK A 1 -0.752 3.392 -2.231 0.00 0.00 +0.149 HD ATOM 5 O UNK A 1 1.252 4.361 0.005 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 1.664 2.750 -1.752 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 N UNK A 1 3.144 2.814 -1.690 0.00 0.00 -0.166 NA BRANCH 7 8 ATOM 8 S UNK A 1 3.833 4.071 -2.663 0.00 0.00 +0.061 S ATOM 9 O UNK A 1 5.276 3.988 -2.527 0.00 0.00 -0.153 OA ATOM 10 O UNK A 1 3.113 5.293 -2.378 0.00 0.00 -0.153 OA BRANCH 8 14 ATOM 11 C UNK A 1 3.167 3.142 -7.078 0.00 0.00 +0.120 A ATOM 12 C UNK A 1 4.105 2.418 -6.338 0.00 0.00 +0.047 A ATOM 13 C UNK A 1 4.259 2.640 -4.966 0.00 0.00 +0.032 A ATOM 14 C UNK A 1 3.464 3.601 -4.339 0.00 0.00 +0.106 A ATOM 15 C UNK A 1 2.515 4.324 -5.068 0.00 0.00 +0.032 A ATOM 16 C UNK A 1 2.354 4.082 -6.436 0.00 0.00 +0.047 A BRANCH 11 18 ATOM 17 C UNK A 1 1.958 3.138 -9.124 0.00 0.00 +0.277 C ATOM 18 O UNK A 1 3.173 2.880 -8.422 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 8 14 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C UNK A 1 3.755 2.874 -0.297 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C UNK A 1 3.126 1.986 0.804 0.00 0.00 +0.114 C BRANCH 20 21 ATOM 21 N UNK A 1 3.132 0.540 0.508 0.00 0.00 -0.307 N ATOM 22 H UNK A 1 2.299 0.027 0.766 0.00 0.00 +0.149 HD ATOM 23 C UNK A 1 4.290 -0.203 0.510 0.00 0.00 +0.234 C ATOM 24 O UNK A 1 5.410 0.307 0.550 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C UNK A 1 4.115 -1.718 0.286 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 N UNK A 1 2.959 -2.332 0.983 0.00 0.00 -0.303 N ATOM 27 H UNK A 1 2.674 -3.214 0.574 0.00 0.00 +0.150 HD ATOM 28 C UNK A 0 2.955 -2.355 2.375 0.00 0.00 +0.229 C ATOM 29 O UNK A 0 3.301 -1.393 3.054 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C UNK A 0 2.471 -3.659 2.999 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 N UNK A 0 1.006 -3.826 2.877 0.00 0.00 -0.171 NA BRANCH 31 32 ATOM 32 S UNK A 0 0.449 -5.426 2.813 0.00 0.00 +0.029 S ATOM 33 O UNK A 0 1.252 -6.201 3.735 0.00 0.00 -0.158 OA ATOM 34 O UNK A 0 -0.996 -5.396 2.864 0.00 0.00 -0.158 OA ATOM 35 C UNK A 0 0.889 -5.900 1.153 0.00 0.00 +0.215 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C UNK A 0 0.201 -2.872 3.712 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C UNK A 0 -0.299 -3.367 5.095 0.00 0.00 +0.089 C BRANCH 37 38 ATOM 38 N UNK A 0 0.701 -4.147 5.826 0.00 0.00 -0.310 N ATOM 39 H UNK A 0 1.602 -3.720 6.031 0.00 0.00 +0.149 HD ATOM 40 C UNK A 0 0.290 -5.125 6.725 0.00 0.00 +0.234 C ATOM 41 O UNK A 0 -0.892 -5.371 6.941 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C UNK A 0 1.429 -5.792 7.528 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 N UNK A 0 2.672 -5.795 6.745 0.00 0.00 -0.304 N ATOM 44 H UNK A 0 2.568 -5.681 5.735 0.00 0.00 +0.149 HD ATOM 45 C UNK A 0 3.793 -6.473 7.173 0.00 0.00 +0.211 C ATOM 46 O UNK A 0 3.883 -7.025 8.264 0.00 0.00 -0.276 OA ATOM 47 C UNK A 0 4.937 -6.449 6.191 0.00 0.00 +0.109 C ENDBRANCH 42 43 BRANCH 42 48 ATOM 48 C UNK A 0 1.559 -5.117 8.903 0.00 0.00 +0.041 C BRANCH 48 49 ATOM 49 C UNK A 0 2.086 -3.681 8.865 0.00 0.00 +0.098 C BRANCH 49 50 ATOM 50 C UNK A 0 2.144 -3.054 10.241 0.00 0.00 +0.211 C ATOM 51 O UNK A 0 1.797 -3.592 11.284 0.00 0.00 -0.276 OA ATOM 52 N UNK A 0 2.587 -1.758 10.239 0.00 0.00 -0.329 N ATOM 53 H UNK A 0 3.196 -1.421 9.506 0.00 0.00 +0.145 HD ATOM 54 H UNK A 0 2.713 -1.340 11.153 0.00 0.00 +0.145 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 42 48 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 55 ATOM 55 C UNK A 0 -0.748 -2.177 5.986 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 -2.016 -1.445 5.501 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 -2.237 -0.165 6.316 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 -3.256 -2.341 5.610 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 37 55 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 59 ATOM 59 C UNK A 1 4.021 -1.953 -1.243 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C UNK A 1 5.154 -2.797 -1.778 0.00 0.00 -0.045 A ATOM 61 C UNK A 1 4.898 -4.025 -2.402 0.00 0.00 +0.004 A ATOM 62 C UNK A 1 5.946 -4.773 -2.941 0.00 0.00 +0.000 A ATOM 63 C UNK A 1 7.260 -4.321 -2.842 0.00 0.00 +0.000 A ATOM 64 C UNK A 1 7.527 -3.114 -2.194 0.00 0.00 +0.000 A ATOM 65 C UNK A 1 6.478 -2.350 -1.682 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 25 59 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 66 ATOM 66 C UNK A 1 3.780 2.309 2.175 0.00 0.00 +0.179 C BRANCH 66 67 ATOM 67 O UNK A 1 5.194 2.454 2.116 0.00 0.00 -0.393 OA ATOM 68 H UNK A 1 5.553 1.654 1.671 0.00 0.00 +0.209 HD ENDBRANCH 66 67 ENDBRANCH 20 66 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 69 ATOM 69 C UNK A 1 -2.431 3.824 -0.234 0.00 0.00 +0.234 C ATOM 70 N UNK A 1 -1.989 2.514 -0.127 0.00 0.00 -0.309 N ATOM 71 H UNK A 1 -2.659 1.927 -0.606 0.00 0.00 +0.149 HD ATOM 72 O UNK A 1 -3.540 4.144 0.171 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C UNK A 1 -1.826 1.907 1.209 0.00 0.00 +0.093 C BRANCH 73 74 ATOM 74 C UNK A 1 -1.114 2.825 2.220 0.00 0.00 +0.060 C BRANCH 74 75 ATOM 75 C UNK A 1 -0.165 2.159 3.172 0.00 0.00 -0.021 A ATOM 76 C UNK A 1 0.458 2.815 4.286 0.00 0.00 +0.003 A ATOM 77 C UNK A 1 1.368 1.925 4.854 0.00 0.00 +0.047 A ATOM 78 C UNK A 1 2.207 2.267 5.918 0.00 0.00 +0.026 A ATOM 79 C UNK A 1 2.120 3.572 6.416 0.00 0.00 +0.002 A ATOM 80 C UNK A 1 1.219 4.486 5.876 0.00 0.00 +0.001 A ATOM 81 N UNK A 1 1.292 0.759 4.130 0.00 0.00 -0.360 N ATOM 82 H UNK A 1 1.924 -0.024 4.252 0.00 0.00 +0.165 HD ATOM 83 C UNK A 1 0.382 4.120 4.816 0.00 0.00 +0.010 A ATOM 84 C UNK A 1 0.355 0.878 3.135 0.00 0.00 +0.087 A ENDBRANCH 74 75 ENDBRANCH 73 74 BRANCH 73 85 ATOM 85 C UNK A 1 -3.175 1.393 1.796 0.00 0.00 +0.132 C BRANCH 85 86 ATOM 86 N UNK A 1 -3.907 0.517 0.815 0.00 0.00 -0.171 NA BRANCH 86 87 ATOM 87 S UNK A 1 -3.461 -1.120 0.748 0.00 0.00 +0.029 S ATOM 88 O UNK A 1 -2.026 -1.197 0.902 0.00 0.00 -0.158 OA ATOM 89 O UNK A 1 -4.090 -1.678 -0.431 0.00 0.00 -0.158 OA ATOM 90 C UNK A 1 -4.235 -1.827 2.184 0.00 0.00 +0.215 C ENDBRANCH 86 87 BRANCH 86 91 ATOM 91 C UNK A 1 -5.386 0.785 0.782 0.00 0.00 +0.204 C BRANCH 91 92 ATOM 92 C UNK A 1 -5.703 2.023 -0.039 0.00 0.00 +0.229 C ATOM 93 N UNK A 1 -5.285 2.081 -1.342 0.00 0.00 -0.303 N ATOM 94 H UNK A 1 -5.283 3.016 -1.732 0.00 0.00 +0.149 HD ATOM 95 O UNK A 1 -6.321 2.981 0.422 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 C UNK A 1 -5.059 0.955 -2.234 0.00 0.00 +0.159 C BRANCH 96 97 ATOM 97 C UNK A 1 -3.629 0.990 -2.825 0.00 0.00 +0.234 C ATOM 98 N UNK A 1 -3.063 -0.265 -2.951 0.00 0.00 -0.310 N ATOM 99 H UNK A 1 -3.538 -1.056 -2.518 0.00 0.00 +0.149 HD ATOM 100 O UNK A 1 -3.040 2.029 -3.127 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 C UNK A 1 -1.722 -0.487 -3.492 0.00 0.00 +0.089 C BRANCH 101 102 ATOM 102 C UNK A 1 -1.066 -1.758 -2.910 0.00 0.00 +0.026 C BRANCH 102 103 ATOM 103 C UNK A 1 -1.883 -3.065 -2.821 0.00 0.00 -0.015 C ATOM 104 C UNK A 1 -2.679 -3.451 -4.062 0.00 0.00 +0.007 C ATOM 105 C UNK A 1 -0.951 -4.219 -2.426 0.00 0.00 +0.007 C ENDBRANCH 102 103 ENDBRANCH 101 102 BRANCH 101 106 ATOM 106 C UNK A 1 -1.704 -0.408 -5.040 0.00 0.00 +0.131 C BRANCH 106 107 ATOM 107 N UNK A 1 -0.331 -0.067 -5.514 0.00 0.00 -0.171 NA BRANCH 107 108 ATOM 108 S UNK A 1 0.399 -1.227 -6.525 0.00 0.00 +0.033 S ATOM 109 O UNK A 1 0.136 -2.512 -5.920 0.00 0.00 -0.158 OA ATOM 110 O UNK A 1 -0.013 -0.956 -7.884 0.00 0.00 -0.158 OA BRANCH 108 111 ATOM 111 C UNK A 1 2.145 -0.857 -6.335 0.00 0.00 +0.188 C BRANCH 111 112 ATOM 112 C UNK A 1 3.056 -2.013 -6.771 0.00 0.00 +0.005 C ATOM 113 C UNK A 1 4.387 -1.464 -7.291 0.00 0.00 +0.009 C ATOM 114 C UNK A 1 3.326 -2.974 -5.607 0.00 0.00 +0.009 C ENDBRANCH 111 112 ENDBRANCH 108 111 ENDBRANCH 107 108 BRANCH 107 115 ATOM 115 C UNK A 1 -0.124 1.357 -5.858 0.00 0.00 +0.204 C BRANCH 115 116 ATOM 116 C UNK A 1 -1.172 2.057 -6.706 0.00 0.00 +0.229 C ATOM 117 N UNK A 1 -2.032 2.880 -5.996 0.00 0.00 -0.303 N ATOM 118 H UNK A 1 -1.884 2.995 -5.000 0.00 0.00 +0.149 HD ATOM 119 O UNK A 1 -1.253 1.925 -7.924 0.00 0.00 -0.274 OA BRANCH 117 120 ATOM 120 C UNK A 1 -2.806 3.907 -6.692 0.00 0.00 +0.156 C ATOM 121 C UNK A 1 -4.120 4.165 -5.971 0.00 0.00 +0.038 C BRANCH 120 122 ATOM 122 C UNK A 1 -1.951 5.181 -6.750 0.00 0.00 +0.231 C ATOM 123 O UNK A 1 -1.823 5.876 -7.752 0.00 0.00 -0.274 OA ATOM 124 N UNK A 1 -1.382 5.590 -5.569 0.00 0.00 -0.328 N ATOM 125 H UNK A 1 -1.898 5.431 -4.713 0.00 0.00 +0.145 HD ATOM 126 H UNK A 1 -0.961 6.516 -5.640 0.00 0.00 +0.145 HD ENDBRANCH 120 122 ENDBRANCH 117 120 ENDBRANCH 115 116 ENDBRANCH 107 115 ENDBRANCH 106 107 ENDBRANCH 101 106 ENDBRANCH 98 101 ENDBRANCH 96 97 BRANCH 96 127 ATOM 127 C UNK A 1 -6.162 0.791 -3.286 0.00 0.00 +0.041 C BRANCH 127 128 ATOM 128 C UNK A 1 -6.601 2.073 -3.994 0.00 0.00 +0.098 C BRANCH 128 129 ATOM 129 C UNK A 1 -8.008 2.459 -3.595 0.00 0.00 +0.211 C ATOM 130 O UNK A 1 -8.992 2.189 -4.274 0.00 0.00 -0.276 OA ATOM 131 N UNK A 1 -8.140 3.103 -2.400 0.00 0.00 -0.329 N ATOM 132 H UNK A 1 -9.078 3.351 -2.106 0.00 0.00 +0.145 HD ATOM 133 H UNK A 1 -7.377 3.396 -1.802 0.00 0.00 +0.145 HD ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 96 127 ENDBRANCH 93 96 ENDBRANCH 91 92 ENDBRANCH 86 91 ENDBRANCH 85 86 ENDBRANCH 73 85 ENDBRANCH 70 73 ENDBRANCH 1 69 BRANCH 1 134 ATOM 134 C UNK A 1 -2.035 5.889 -1.701 0.00 0.00 +0.034 C BRANCH 134 135 ATOM 135 C UNK A 1 -2.321 7.253 -1.041 0.00 0.00 -0.015 C ATOM 136 C UNK A 1 -3.421 7.196 0.015 0.00 0.00 +0.007 C ATOM 137 C UNK A 1 -1.063 7.915 -0.465 0.00 0.00 +0.007 C ENDBRANCH 134 135 ENDBRANCH 1 134 TORSDOF 56