REMARK Name = BDB013769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.065 1.117 -1.185 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.252 1.435 -2.279 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.138 1.410 -2.147 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.726 1.100 -0.911 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.900 0.820 0.190 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.490 0.814 0.051 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.219 0.069 -0.790 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.703 -0.705 -0.385 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.538 1.126 -1.356 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -3.084 2.021 -1.986 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.941 0.929 0.099 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.763 0.210 0.092 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.701 -1.148 -0.484 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.200 -1.422 -0.640 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.649 -0.041 -0.957 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.454 0.855 -0.008 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.974 0.461 -0.395 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.375 -2.274 0.338 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.680 -2.014 0.699 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.101 -1.203 0.254 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.820 -3.348 0.542 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.616 -3.030 1.168 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.031 -3.998 0.068 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.253 -5.359 0.352 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.658 -6.227 -0.676 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.879 -5.748 -1.967 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.698 -4.399 -2.247 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.016 -5.926 1.732 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -10.081 -4.870 2.827 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.287 -3.530 -1.236 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -9.167 -3.703 2.475 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.976 2.290 0.836 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.492 4.326 -0.491 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -8.886 3.125 0.049 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.720 2.657 -0.294 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -7.423 4.850 -0.184 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -9.528 5.002 -1.431 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -10.031 4.072 -2.534 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -7.997 6.135 -3.008 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -8.993 6.283 -1.951 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -8.528 6.745 -1.163 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.429 2.177 2.328 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.443 1.304 3.133 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.441 3.585 2.960 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.840 1.578 2.471 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.230 1.060 -0.765 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.890 -0.176 -1.218 0.00 0.00 -0.295 N ATOM 48 C LIG 1 5.287 -0.275 -1.064 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.815 -1.331 -0.705 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.149 0.965 -1.465 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.492 0.927 -0.858 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.593 1.463 0.435 0.00 0.00 +0.237 C ATOM 53 O LIG 1 6.577 1.882 1.003 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.407 -0.094 -1.366 0.00 0.00 +0.144 C ATOM 55 C LIG 1 8.257 -0.402 -2.834 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.210 0.130 -3.607 0.00 0.00 -0.040 A ATOM 57 C LIG 1 7.114 -0.190 -4.969 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.040 -1.046 -5.560 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.077 -1.582 -4.797 0.00 0.00 +0.000 A ATOM 60 C LIG 1 9.179 -1.266 -3.438 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.219 1.086 -2.992 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.981 1.421 1.165 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.024 2.026 2.617 0.00 0.00 -0.011 C ATOM 64 C LIG 1 8.083 1.255 3.561 0.00 0.00 +0.013 C ATOM 65 C LIG 1 8.648 3.517 2.679 0.00 0.00 +0.013 C ATOM 66 C LIG 1 10.453 1.875 3.202 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 10.095 1.872 0.311 0.00 0.00 -0.302 N ATOM 68 H LIG 1 10.976 1.405 0.470 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 10.110 3.077 -0.357 0.00 0.00 +0.230 C ATOM 70 O LIG 1 9.136 3.829 -0.389 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 11.423 3.448 -1.119 0.00 0.00 +0.137 C ATOM 72 C LIG 1 12.620 2.527 -0.899 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 11.747 4.883 -0.879 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 10.872 5.406 -1.003 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 12.250 5.170 0.460 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.159 -1.456 -1.144 0.00 0.00 +0.113 C BRANCH 76 77 ATOM 77 C LIG 1 2.857 -1.935 0.284 0.00 0.00 +0.054 C BRANCH 77 78 ATOM 78 C LIG 1 3.282 -3.357 0.547 0.00 0.00 -0.045 A ATOM 79 C LIG 1 4.332 -3.630 1.438 0.00 0.00 +0.012 A ATOM 80 C LIG 1 4.743 -4.947 1.700 0.00 0.00 -0.018 A ATOM 81 C LIG 1 4.091 -6.018 1.050 0.00 0.00 -0.018 A ATOM 82 C LIG 1 4.518 -7.333 1.295 0.00 0.00 +0.008 A ATOM 83 C LIG 1 5.567 -7.589 2.183 0.00 0.00 +0.001 A ATOM 84 C LIG 1 6.204 -6.530 2.833 0.00 0.00 +0.001 A ATOM 85 C LIG 1 3.038 -5.741 0.165 0.00 0.00 +0.009 A ATOM 86 C LIG 1 5.798 -5.216 2.588 0.00 0.00 +0.008 A ATOM 87 C LIG 1 2.635 -4.424 -0.087 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20