REMARK Name = BDB044361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.358 3.725 -0.852 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.097 2.445 0.691 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.261 1.893 0.836 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.034 3.453 -0.247 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.991 4.187 -0.484 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.355 2.032 1.311 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.245 1.221 0.319 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.665 -0.056 0.056 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.070 0.065 -0.707 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.669 1.015 0.852 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.958 1.412 0.187 0.00 0.00 -0.304 N ATOM 12 H LIG 1 7.162 1.406 1.180 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.694 1.106 -0.264 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.439 0.938 -1.452 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 8.084 1.626 -0.722 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 9.257 0.836 -0.112 0.00 0.00 +0.234 C ATOM 17 N LIG 1 10.047 0.169 -1.019 0.00 0.00 -0.302 N ATOM 18 H LIG 1 9.957 0.406 -2.000 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 9.491 0.835 1.099 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 11.245 -0.572 -0.607 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 12.374 0.456 -0.433 0.00 0.00 +0.231 C ATOM 22 O LIG 1 13.185 0.743 -1.307 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 12.364 1.117 0.764 0.00 0.00 -0.328 N ATOM 24 H LIG 1 11.502 1.129 1.311 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 12.991 1.902 0.859 0.00 0.00 +0.145 HD ENDBRANCH 20 21 BRANCH 20 26 ATOM 26 C LIG 1 11.659 -1.618 -1.652 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 10.755 -2.812 -1.659 0.00 0.00 -0.019 A ATOM 28 C LIG 1 10.861 -3.964 -0.825 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.814 -4.831 -1.154 0.00 0.00 +0.056 A ATOM 30 C LIG 1 9.655 -6.067 -0.499 0.00 0.00 +0.027 A ATOM 31 C LIG 1 10.559 -6.412 0.506 0.00 0.00 +0.002 A ATOM 32 C LIG 1 11.608 -5.564 0.845 0.00 0.00 +0.001 A ATOM 33 N LIG 1 9.076 -4.232 -2.172 0.00 0.00 -0.289 N ATOM 34 C LIG 1 7.940 -4.728 -2.827 0.00 0.00 +0.348 C ATOM 35 O LIG 1 7.463 -5.816 -2.527 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 11.774 -4.347 0.185 0.00 0.00 +0.010 A ATOM 37 C LIG 1 9.655 -3.012 -2.471 0.00 0.00 +0.098 A ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 38 ATOM 38 C LIG 1 8.436 3.134 -0.851 0.00 0.00 +0.015 C ATOM 39 C LIG 1 9.623 3.341 -1.802 0.00 0.00 +0.010 C BRANCH 38 41 ATOM 40 C LIG 1 7.438 5.449 -1.372 0.00 0.00 +0.004 C ATOM 41 C LIG 1 7.210 3.947 -1.327 0.00 0.00 +0.002 C ENDBRANCH 38 41 ENDBRANCH 15 38 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 42 ATOM 42 C LIG 1 2.156 1.391 2.709 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 0.833 0.660 3.037 0.00 0.00 -0.015 C ATOM 44 C LIG 1 0.580 -0.569 2.166 0.00 0.00 +0.007 C ATOM 45 C LIG 1 0.842 0.238 4.511 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 46 ATOM 46 N LIG 1 -1.119 2.488 -1.114 0.00 0.00 -0.302 N ATOM 47 H LIG 1 -1.143 2.207 -2.089 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -1.899 1.816 -0.213 0.00 0.00 +0.234 C ATOM 49 O LIG 1 -1.924 2.123 0.985 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -2.696 0.602 -0.744 0.00 0.00 +0.163 C BRANCH 50 51 ATOM 51 N LIG 1 -3.302 -0.006 0.447 0.00 0.00 -0.302 N ATOM 52 H LIG 1 -3.175 0.508 1.317 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -3.794 -1.292 0.465 0.00 0.00 +0.234 C ATOM 54 O LIG 1 -3.724 -2.036 -0.506 0.00 0.00 -0.274 OA BRANCH 53 55 ATOM 55 C LIG 1 -4.428 -1.676 1.809 0.00 0.00 +0.162 C ATOM 56 N LIG 1 -5.527 -2.646 1.807 0.00 0.00 -0.288 N ATOM 57 C LIG 1 -6.786 -2.525 1.247 0.00 0.00 +0.237 C ATOM 58 O LIG 1 -7.714 -3.251 1.629 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -5.285 -3.692 2.793 0.00 0.00 +0.109 C ATOM 60 C LIG 1 -4.157 -3.162 3.661 0.00 0.00 +0.021 C ATOM 61 C LIG 1 -3.351 -2.323 2.685 0.00 0.00 +0.033 C BRANCH 57 62 ATOM 62 C LIG 1 -7.039 -1.491 0.121 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 N LIG 1 -8.264 -1.892 -0.586 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -9.085 -1.955 0.006 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -8.207 -2.783 -1.639 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -7.160 -3.094 -2.204 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -9.588 -3.305 -2.092 0.00 0.00 +0.140 C ATOM 68 N LIG 1 -9.441 -4.231 -3.240 0.00 0.00 -0.306 NA ATOM 69 H LIG 1 -8.510 -4.089 -3.644 0.00 0.00 +0.123 HD ATOM 70 C LIG 1 -9.525 -5.585 -2.692 0.00 0.00 +0.081 C ATOM 71 C LIG 1 -10.609 -5.451 -1.650 0.00 0.00 +0.017 C ATOM 72 C LIG 1 -10.305 -4.107 -1.004 0.00 0.00 +0.029 C ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 73 ATOM 73 C LIG 1 -7.141 -0.040 0.616 0.00 0.00 +0.069 C BRANCH 73 74 ATOM 74 C LIG 1 -8.374 0.304 1.405 0.00 0.00 -0.019 A ATOM 75 C LIG 1 -8.573 0.220 2.819 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -9.854 0.712 3.099 0.00 0.00 +0.056 A ATOM 77 C LIG 1 -10.344 0.784 4.416 0.00 0.00 +0.027 A ATOM 78 C LIG 1 -9.522 0.345 5.457 0.00 0.00 +0.002 A ATOM 79 C LIG 1 -8.250 -0.152 5.200 0.00 0.00 +0.001 A ATOM 80 N LIG 1 -10.442 1.069 1.891 0.00 0.00 -0.289 N ATOM 81 C LIG 1 -11.725 1.609 1.726 0.00 0.00 +0.348 C ATOM 82 O LIG 1 -12.126 1.883 0.599 0.00 0.00 -0.276 OA ATOM 83 C LIG 1 -7.767 -0.216 3.889 0.00 0.00 +0.010 A ATOM 84 C LIG 1 -9.541 0.818 0.875 0.00 0.00 +0.098 A ENDBRANCH 73 74 ENDBRANCH 62 73 ENDBRANCH 57 62 ENDBRANCH 53 55 ENDBRANCH 50 51 BRANCH 50 85 ATOM 85 C LIG 1 -3.785 1.005 -1.754 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 C LIG 1 -3.264 1.371 -3.123 0.00 0.00 -0.045 A ATOM 87 C LIG 1 -2.587 0.428 -3.907 0.00 0.00 +0.004 A ATOM 88 C LIG 1 -2.065 0.795 -5.148 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -2.229 2.095 -5.623 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -2.936 3.028 -4.867 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -3.451 2.667 -3.623 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 50 85 ENDBRANCH 48 50 ENDBRANCH 1 46 BRANCH 1 92 ATOM 92 C LIG 1 -1.067 4.779 0.020 0.00 0.00 +0.086 C BRANCH 92 93 ATOM 93 C LIG 1 -2.447 5.104 -0.439 0.00 0.00 +0.038 A ATOM 94 N LIG 1 -3.567 4.758 0.281 0.00 0.00 -0.348 N ATOM 95 H LIG 1 -3.577 4.259 1.162 0.00 0.00 +0.166 HD ATOM 96 C LIG 1 -4.656 5.180 -0.424 0.00 0.00 +0.196 A ATOM 97 N LIG 1 -4.304 5.772 -1.540 0.00 0.00 -0.244 NA ATOM 98 C LIG 1 -2.934 5.754 -1.549 0.00 0.00 +0.133 A ENDBRANCH 92 93 ENDBRANCH 1 92 TORSDOF 29