REMARK Name = BDB061516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.111 0.987 0.714 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.162 0.894 -0.824 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.340 1.888 -1.534 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.832 -0.274 -1.439 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.852 -0.215 -2.460 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.598 -1.617 -0.907 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.816 -2.404 -1.975 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.833 -2.073 -3.163 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.152 -3.540 -1.619 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.754 -3.997 -2.442 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.307 -3.731 -0.424 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.069 -4.516 -0.903 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.116 -5.206 -1.928 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.896 -4.503 -0.217 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.217 -4.988 -0.803 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.277 -3.395 0.519 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.282 -3.442 0.449 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.984 -2.524 0.879 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.826 -4.561 -0.175 0.00 0.00 -0.288 N ATOM 20 C LIG 1 3.094 -4.407 -0.902 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.438 -5.856 -1.244 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.030 -6.607 0.014 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.891 -3.568 -2.179 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.777 -3.430 -2.693 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.965 -3.008 -2.805 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.704 -2.508 -3.656 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.290 -2.653 -2.278 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.908 -1.586 -3.214 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.440 -1.361 -4.333 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 7.054 -0.940 -2.837 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.440 -0.443 -3.643 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.230 -0.179 -1.593 0.00 0.00 +0.169 C ATOM 33 C LIG 1 8.286 0.920 -1.856 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.156 0.800 -2.719 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.357 1.993 -1.002 0.00 0.00 -0.302 N ATOM 36 H LIG 1 9.158 2.558 -1.299 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.202 2.870 -0.731 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.275 4.022 -1.764 0.00 0.00 +0.234 C ATOM 39 O LIG 1 8.340 4.309 -2.322 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.175 4.745 -2.092 0.00 0.00 -0.305 N ATOM 41 H LIG 1 6.384 5.483 -2.756 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.885 4.795 -1.433 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.864 5.995 -0.483 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.148 5.870 0.708 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.609 7.247 -0.967 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.522 7.910 -0.207 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.922 7.564 -2.210 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.429 7.339 -1.978 0.00 0.00 +0.231 C ATOM 49 O LIG 1 1.864 6.331 -2.377 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.854 8.305 -1.187 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.232 9.236 -1.300 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.424 8.311 -0.834 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.032 7.054 -0.079 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.804 7.142 0.364 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.054 5.418 0.919 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.913 5.411 2.174 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.532 5.979 3.206 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.110 4.770 2.235 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.548 4.906 3.138 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.899 4.007 1.246 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.167 2.681 0.937 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.959 2.654 0.664 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.808 -5.848 0.516 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.756 1.456 1.044 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.043 0.771 0.818 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.299 9.653 -0.078 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.601 10.719 -0.626 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.020 9.648 1.258 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.523 8.891 1.666 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.079 10.554 1.695 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.219 3.331 0.733 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.236 4.438 1.051 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.169 4.899 2.510 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 8.818 3.922 3.378 0.00 0.00 -0.356 N ATOM 75 H LIG 1 8.442 2.989 3.277 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 9.057 4.210 4.680 0.00 0.00 +0.188 C ATOM 77 N LIG 1 8.789 5.318 5.262 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 9.051 5.272 6.248 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 9.640 3.166 5.299 0.00 0.00 -0.370 N ATOM 80 H LIG 1 10.056 3.398 6.193 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.320 2.726 4.694 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 -5.325 4.800 -0.003 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.266 5.946 0.324 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -7.654 5.753 0.338 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -8.514 6.799 0.683 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -7.992 8.045 1.001 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -6.620 8.265 0.982 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -5.761 7.216 0.645 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -8.863 9.037 1.337 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -8.364 9.869 1.415 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 91 ATOM 91 C LIG 1 7.672 -0.980 -0.368 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 9.059 -1.565 -0.516 0.00 0.00 +0.307 C ATOM 93 O LIG 1 9.361 -2.391 -1.363 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 9.941 -1.142 0.416 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 9.624 -0.465 1.044 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 27 96 ATOM 96 C LIG 1 6.238 -3.857 -2.176 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 6.354 -4.672 -3.473 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 7.347 -5.828 -3.328 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 7.493 -6.594 -4.642 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 8.452 -7.685 -4.510 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 8.166 -8.310 -3.759 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 9.361 -7.311 -4.237 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 27 96 BRANCH 16 103 ATOM 103 C LIG 1 -0.759 -3.235 1.970 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.615 -4.502 2.820 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -1.242 -4.328 4.203 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -1.465 -5.616 4.863 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -2.185 -5.479 5.574 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.457 -6.245 5.511 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -0.505 -6.403 6.781 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 0.334 -6.898 7.096 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.520 -6.719 4.722 0.00 0.00 -0.370 N ATOM 112 H LIG 1 1.094 -7.438 5.149 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 0.154 -7.031 3.830 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 -4.027 -4.447 0.736 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.434 -5.891 0.528 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -5.333 -6.266 -0.479 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -5.717 -7.601 -0.636 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -5.212 -8.577 0.220 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.332 -8.219 1.238 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -3.950 -6.884 1.393 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -6.909 -2.329 -0.513 0.00 0.00 +0.032 C BRANCH 121 122 ATOM 122 C LIG 1 -8.043 -2.309 -1.554 0.00 0.00 +0.003 C BRANCH 122 123 ATOM 123 C LIG 1 -7.942 -3.425 -2.598 0.00 0.00 +0.015 C BRANCH 123 124 ATOM 124 C LIG 1 -9.031 -3.334 -3.672 0.00 0.00 +0.077 C BRANCH 124 125 ATOM 125 N LIG 1 -8.880 -2.128 -4.476 0.00 0.00 -0.330 NA ATOM 126 H LIG 1 -7.955 -2.117 -4.911 0.00 0.00 +0.118 HD ATOM 127 H LIG 1 -9.551 -2.142 -5.243 0.00 0.00 +0.118 HD ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 128 ATOM 128 C LIG 1 -7.281 1.794 1.282 0.00 0.00 +0.034 C BRANCH 128 130 ATOM 129 C LIG 1 -9.792 2.006 1.367 0.00 0.00 +0.007 C ATOM 130 C LIG 1 -8.622 1.024 1.265 0.00 0.00 -0.015 C ATOM 131 C LIG 1 -8.704 0.016 2.415 0.00 0.00 +0.007 C ENDBRANCH 128 130 ENDBRANCH 1 128 TORSDOF 33