REMARK Name = BDB063304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.192 4.128 4.399 0.00 0.00 -0.008 C ATOM 2 C LIG 1 -1.637 5.584 4.230 0.00 0.00 +0.039 C ATOM 3 C LIG 1 -1.145 6.280 2.939 0.00 0.00 +0.159 C ATOM 4 C LIG 1 0.001 5.527 2.237 0.00 0.00 +0.207 C ATOM 5 C LIG 1 0.989 5.007 3.278 0.00 0.00 +0.047 C ATOM 6 C LIG 1 0.349 4.028 4.265 0.00 0.00 +0.007 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.724 7.597 3.334 0.00 0.00 -0.376 OA ATOM 8 C LIG 1 -0.808 8.548 2.279 0.00 0.00 +0.194 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 C LIG 1 -1.591 3.471 5.743 0.00 0.00 +0.010 C BRANCH 9 10 ATOM 10 C LIG 1 -3.057 3.338 6.230 0.00 0.00 +0.027 C ATOM 11 C LIG 1 -3.726 4.698 6.468 0.00 0.00 +0.011 C BRANCH 10 36 ATOM 12 C LIG 1 -0.963 2.062 -4.195 0.00 0.00 +0.146 C ATOM 13 C LIG 1 -0.411 2.090 -5.627 0.00 0.00 -0.044 C ATOM 14 C LIG 1 -1.299 2.646 -6.710 0.00 0.00 +0.042 C ATOM 15 C LIG 1 0.813 1.632 -5.975 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.827 1.099 -5.092 0.00 0.00 +0.000 C ATOM 17 C LIG 1 1.832 -0.064 -4.424 0.00 0.00 -0.000 C ATOM 18 C LIG 1 0.841 -1.112 -4.499 0.00 0.00 -0.004 C ATOM 19 C LIG 1 0.738 -2.191 -3.702 0.00 0.00 -0.024 C ATOM 20 C LIG 1 1.564 -2.621 -2.504 0.00 0.00 +0.009 C ATOM 21 C LIG 1 2.990 -2.994 -2.907 0.00 0.00 +0.012 C ATOM 22 C LIG 1 1.481 -1.583 -1.366 0.00 0.00 +0.018 C ATOM 23 C LIG 1 2.044 -2.034 0.004 0.00 0.00 +0.055 C ATOM 24 C LIG 1 3.524 -1.712 0.177 0.00 0.00 +0.015 C ATOM 25 C LIG 1 1.273 -1.315 1.120 0.00 0.00 +0.167 C ATOM 26 O LIG 1 0.746 -0.219 0.914 0.00 0.00 -0.294 OA ATOM 27 C LIG 1 1.211 -2.002 2.503 0.00 0.00 +0.216 C ATOM 28 C LIG 1 0.417 -1.121 3.520 0.00 0.00 +0.176 C ATOM 29 C LIG 1 0.041 -1.777 4.838 0.00 0.00 -0.045 C ATOM 30 C LIG 1 1.093 -2.648 5.484 0.00 0.00 +0.041 C ATOM 31 C LIG 1 -1.152 -1.624 5.450 0.00 0.00 -0.020 C ATOM 32 C LIG 1 -2.368 -0.782 5.048 0.00 0.00 +0.038 C ATOM 33 C LIG 1 -3.469 -1.750 4.593 0.00 0.00 +0.014 C ATOM 34 C LIG 1 -2.792 0.126 6.246 0.00 0.00 +0.128 C ATOM 35 C LIG 1 -4.074 0.954 6.050 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -4.022 2.385 5.457 0.00 0.00 +0.182 C ATOM 37 O LIG 1 -3.884 2.544 4.031 0.00 0.00 -0.460 OA ATOM 38 C LIG 1 -4.936 2.109 3.268 0.00 0.00 +0.328 C ATOM 39 O LIG 1 -5.485 1.025 3.433 0.00 0.00 -0.249 OA ATOM 40 C LIG 1 -5.355 3.140 2.176 0.00 0.00 +0.185 C ATOM 41 N LIG 1 -6.645 2.784 1.528 0.00 0.00 -0.282 N ATOM 42 C LIG 1 -7.806 2.775 2.420 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -8.007 4.164 3.026 0.00 0.00 +0.019 C ATOM 44 C LIG 1 -6.724 4.673 3.686 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -6.910 2.946 0.160 0.00 0.00 +0.288 C ATOM 46 O LIG 1 -8.034 2.845 -0.321 0.00 0.00 -0.267 OA ATOM 47 C LIG 1 -5.774 3.354 -0.768 0.00 0.00 +0.276 C ATOM 48 O LIG 1 -5.346 4.501 -0.670 0.00 0.00 -0.281 OA ATOM 49 C LIG 1 -5.246 2.264 -1.739 0.00 0.00 +0.240 C ATOM 50 O LIG 1 -3.892 2.643 -2.037 0.00 0.00 -0.339 OA ATOM 51 C LIG 1 -3.147 1.796 -2.913 0.00 0.00 +0.125 C ATOM 52 C LIG 1 -3.982 0.768 -3.674 0.00 0.00 +0.032 C ATOM 53 C LIG 1 -5.336 1.296 -4.112 0.00 0.00 +0.011 C ATOM 54 C LIG 1 -5.997 2.252 -3.095 0.00 0.00 +0.054 C ATOM 55 C LIG 1 -7.489 1.924 -3.031 0.00 0.00 +0.013 C ATOM 56 C LIG 1 -5.512 4.556 2.751 0.00 0.00 +0.034 C ATOM 57 C LIG 1 -2.353 2.686 -3.900 0.00 0.00 +0.067 C BRANCH 49 58 ATOM 58 O LIG 1 -5.247 0.993 -1.128 0.00 0.00 -0.358 OA ATOM 59 H LIG 1 -4.617 1.058 -0.374 0.00 0.00 +0.213 HD ENDBRANCH 49 58 BRANCH 12 61 ATOM 60 C LIG 1 0.331 3.924 -3.334 0.00 0.00 +0.194 C ATOM 61 O LIG 1 0.002 2.543 -3.244 0.00 0.00 -0.375 OA ENDBRANCH 12 61 BRANCH 27 62 ATOM 62 O LIG 1 0.748 -3.353 2.401 0.00 0.00 -0.369 OA ATOM 63 C LIG 1 -0.571 -3.506 1.889 0.00 0.00 +0.195 C ENDBRANCH 27 62 BRANCH 28 64 ATOM 64 O LIG 1 1.165 0.063 3.835 0.00 0.00 -0.384 OA ATOM 65 H LIG 1 1.743 -0.134 4.593 0.00 0.00 +0.210 HD ENDBRANCH 28 64 BRANCH 34 66 ATOM 66 O LIG 1 -3.036 -0.737 7.391 0.00 0.00 -0.379 OA ATOM 67 C LIG 1 -2.577 -0.177 8.619 0.00 0.00 +0.194 C ENDBRANCH 34 66 ENDBRANCH 10 36 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 68 ATOM 68 O LIG 1 -0.473 4.376 1.518 0.00 0.00 -0.444 OA BRANCH 68 69 ATOM 69 C LIG 1 -1.097 4.592 0.337 0.00 0.00 +0.401 C ATOM 70 N LIG 1 -1.446 3.424 -0.267 0.00 0.00 -0.279 N ATOM 71 H LIG 1 -1.979 3.510 -1.122 0.00 0.00 +0.152 HD ATOM 72 O LIG 1 -1.333 5.693 -0.134 0.00 0.00 -0.226 OA BRANCH 70 73 ATOM 73 C LIG 1 -1.029 2.107 0.189 0.00 0.00 +0.135 C BRANCH 73 74 ATOM 74 C LIG 1 -2.008 1.527 1.215 0.00 0.00 +0.178 C BRANCH 74 75 ATOM 75 O LIG 1 -3.041 0.713 0.620 0.00 0.00 -0.376 OA BRANCH 75 76 ATOM 76 C LIG 1 -2.559 -0.628 0.422 0.00 0.00 +0.188 C BRANCH 76 77 ATOM 77 C LIG 1 -3.660 -1.567 -0.062 0.00 0.00 +0.188 C BRANCH 77 78 ATOM 78 O LIG 1 -3.113 -2.878 -0.190 0.00 0.00 -0.375 OA BRANCH 78 79 ATOM 79 C LIG 1 -4.073 -3.906 -0.465 0.00 0.00 +0.188 C BRANCH 79 80 ATOM 80 C LIG 1 -5.032 -3.634 -1.631 0.00 0.00 +0.188 C BRANCH 80 81 ATOM 81 O LIG 1 -4.300 -3.330 -2.818 0.00 0.00 -0.375 OA BRANCH 81 82 ATOM 82 C LIG 1 -5.181 -3.061 -3.915 0.00 0.00 +0.188 C BRANCH 82 83 ATOM 83 C LIG 1 -4.391 -2.510 -5.104 0.00 0.00 +0.188 C BRANCH 83 84 ATOM 84 O LIG 1 -3.890 -3.576 -5.916 0.00 0.00 -0.375 OA BRANCH 84 85 ATOM 85 C LIG 1 -3.449 -3.139 -7.209 0.00 0.00 +0.188 C BRANCH 85 86 ATOM 86 C LIG 1 -2.200 -2.246 -7.191 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 O LIG 1 -1.038 -2.969 -6.777 0.00 0.00 -0.375 OA BRANCH 87 88 ATOM 88 C LIG 1 -0.346 -3.597 -7.859 0.00 0.00 +0.188 C BRANCH 88 89 ATOM 89 C LIG 1 0.671 -2.648 -8.496 0.00 0.00 +0.188 C BRANCH 89 90 ATOM 90 O LIG 1 1.151 -3.235 -9.704 0.00 0.00 -0.375 OA BRANCH 90 91 ATOM 91 C LIG 1 2.114 -2.426 -10.389 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 C LIG 1 3.523 -2.601 -9.809 0.00 0.00 +0.188 C BRANCH 92 93 ATOM 93 O LIG 1 3.694 -1.726 -8.687 0.00 0.00 -0.375 OA BRANCH 93 94 ATOM 94 C LIG 1 4.870 -2.034 -7.926 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 C LIG 1 4.586 -3.138 -6.902 0.00 0.00 +0.188 C BRANCH 95 96 ATOM 96 O LIG 1 5.748 -3.556 -6.187 0.00 0.00 -0.377 OA BRANCH 96 97 ATOM 97 C LIG 1 6.175 -2.620 -5.193 0.00 0.00 +0.169 C BRANCH 97 98 ATOM 98 C LIG 1 6.944 -3.379 -4.117 0.00 0.00 +0.124 C BRANCH 98 99 ATOM 99 C LIG 1 8.448 -3.256 -4.243 0.00 0.00 +0.215 C ATOM 100 N LIG 1 9.217 -3.923 -3.323 0.00 0.00 -0.315 N ATOM 101 H LIG 1 10.202 -3.854 -3.557 0.00 0.00 +0.149 HD ATOM 102 O LIG 1 9.013 -2.552 -5.079 0.00 0.00 -0.276 OA BRANCH 100 103 ATOM 103 C LIG 1 8.803 -5.044 -2.498 0.00 0.00 +0.104 C BRANCH 103 104 ATOM 104 C LIG 1 9.678 -5.200 -1.254 0.00 0.00 +0.020 C BRANCH 104 105 ATOM 105 C LIG 1 9.287 -4.282 -0.094 0.00 0.00 +0.025 C BRANCH 105 106 ATOM 106 C LIG 1 9.374 -2.789 -0.412 0.00 0.00 +0.146 C BRANCH 106 107 ATOM 107 N LIG 1 9.175 -1.983 0.781 0.00 0.00 -0.246 N ATOM 108 C LIG 1 10.148 -1.457 1.580 0.00 0.00 +0.164 A ATOM 109 C LIG 1 9.493 -0.801 2.610 0.00 0.00 +0.086 A ATOM 110 C LIG 1 10.305 -0.168 3.559 0.00 0.00 +0.131 A ATOM 111 N LIG 1 11.644 -0.243 3.411 0.00 0.00 -0.220 NA ATOM 112 C LIG 1 12.150 -0.926 2.365 0.00 0.00 +0.225 A ATOM 113 C LIG 1 8.104 -1.020 2.343 0.00 0.00 +0.105 A ATOM 114 N LIG 1 11.476 -1.561 1.398 0.00 0.00 -0.216 NA ATOM 115 N LIG 1 7.919 -1.724 1.208 0.00 0.00 -0.169 NA BRANCH 113 116 ATOM 116 C LIG 1 6.941 -0.603 3.124 0.00 0.00 +0.005 A ATOM 117 C LIG 1 6.838 -0.965 4.480 0.00 0.00 +0.041 A ATOM 118 C LIG 1 5.686 -0.589 5.184 0.00 0.00 +0.112 A ATOM 119 C LIG 1 4.689 0.114 4.523 0.00 0.00 +0.157 A ATOM 120 O LIG 1 3.678 0.335 5.411 0.00 0.00 -0.425 OA ATOM 121 C LIG 1 4.130 -0.243 6.561 0.00 0.00 +0.286 A ATOM 122 C LIG 1 4.738 0.493 3.189 0.00 0.00 +0.049 A ATOM 123 N LIG 1 5.312 -0.803 6.486 0.00 0.00 -0.196 NA ATOM 124 C LIG 1 5.899 0.112 2.497 0.00 0.00 +0.014 A BRANCH 121 125 ATOM 125 N LIG 1 3.310 -0.192 7.612 0.00 0.00 -0.313 N ATOM 126 H LIG 1 2.602 0.531 7.636 0.00 0.00 +0.147 HD ATOM 127 H LIG 1 3.724 -0.425 8.509 0.00 0.00 +0.147 HD ENDBRANCH 121 125 ENDBRANCH 113 116 BRANCH 110 128 ATOM 128 N LIG 1 9.855 0.537 4.647 0.00 0.00 -0.342 N ATOM 129 H LIG 1 8.876 0.738 4.792 0.00 0.00 +0.144 HD ATOM 130 H LIG 1 10.555 1.086 5.125 0.00 0.00 +0.144 HD ENDBRANCH 110 128 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 100 103 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 70 73 ENDBRANCH 68 69 ENDBRANCH 4 68 TORSDOF 46