REMARK Name = BDB013797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.384 -0.633 1.089 0.00 0.00 +0.204 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.907 -1.375 1.528 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.688 -1.102 2.481 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.154 -1.448 0.650 0.00 0.00 +0.231 C ATOM 5 O LIG 1 0.099 -2.070 -0.407 0.00 0.00 -0.274 OA BRANCH 2 10 ATOM 6 C LIG 1 -5.361 -1.846 0.525 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -4.170 -1.151 0.772 0.00 0.00 -0.287 N ATOM 8 C LIG 1 -3.877 -0.955 2.202 0.00 0.00 +0.164 C ATOM 9 C LIG 1 -2.985 -2.133 2.582 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -2.070 -2.244 1.363 0.00 0.00 +0.092 C ATOM 11 C LIG 1 -2.989 -1.819 0.189 0.00 0.00 +0.131 C ATOM 12 O LIG 1 -5.526 -3.014 0.880 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 13 C LIG 1 -3.140 0.391 2.407 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.442 1.336 1.451 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -3.916 0.989 0.622 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.392 0.605 3.356 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.683 2.571 1.301 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -3.452 3.543 0.420 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -2.854 4.181 -0.686 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -3.620 5.039 -1.492 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -4.955 5.300 -1.187 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.537 4.714 -0.068 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.411 3.940 -1.052 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -0.597 3.448 0.141 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -4.791 3.849 0.733 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -1.278 2.235 0.762 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 6 27 ATOM 27 C LIG 1 -6.392 -1.084 -0.337 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -6.711 -1.797 -2.698 0.00 0.00 +0.230 C ATOM 29 N LIG 1 -6.801 -2.061 -1.351 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -6.933 -3.013 -1.033 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -6.430 -0.679 -3.133 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -7.080 -2.979 -3.631 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -6.183 -4.188 -3.385 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 34 C LIG 1 -8.031 -2.942 -5.871 0.00 0.00 +0.101 C ATOM 35 N LIG 1 -6.907 -2.546 -5.037 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -6.836 -1.521 -5.040 0.00 0.00 +0.122 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 37 ATOM 37 C LIG 1 -7.607 -0.519 0.464 0.00 0.00 -0.011 C ATOM 38 C LIG 1 -7.168 0.693 1.308 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -8.229 -1.573 1.399 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -8.707 -0.027 -0.505 0.00 0.00 +0.013 C ENDBRANCH 27 37 ENDBRANCH 6 27 ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 2.657 -1.310 0.806 0.00 0.00 -0.282 N ATOM 42 C LIG 1 3.546 -0.939 -0.206 0.00 0.00 +0.237 C ATOM 43 O LIG 1 4.682 -1.431 -0.238 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 3.152 0.161 -1.243 0.00 0.00 +0.167 C ATOM 45 N LIG 1 4.368 0.616 -1.990 0.00 0.00 -0.284 N ATOM 46 C LIG 1 5.428 1.349 -1.457 0.00 0.00 +0.237 C ATOM 47 O LIG 1 6.423 1.611 -2.140 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 4.466 0.225 -3.396 0.00 0.00 +0.144 C ATOM 49 C LIG 1 3.202 0.598 -4.124 0.00 0.00 -0.027 A ATOM 50 C LIG 1 1.979 0.305 -3.505 0.00 0.00 -0.040 A ATOM 51 C LIG 1 0.775 0.580 -4.162 0.00 0.00 +0.004 A ATOM 52 C LIG 1 0.794 1.177 -5.422 0.00 0.00 +0.000 A ATOM 53 C LIG 1 2.010 1.482 -6.034 0.00 0.00 +0.000 A ATOM 54 C LIG 1 3.213 1.186 -5.391 0.00 0.00 +0.005 A ATOM 55 C LIG 1 2.019 -0.365 -2.159 0.00 0.00 +0.067 C BRANCH 46 56 ATOM 56 C LIG 1 5.395 1.746 0.046 0.00 0.00 +0.164 C BRANCH 56 57 ATOM 57 N LIG 1 6.428 0.955 0.734 0.00 0.00 -0.302 N ATOM 58 H LIG 1 6.251 -0.044 0.670 0.00 0.00 +0.150 HD ATOM 59 C LIG 1 7.773 1.261 0.814 0.00 0.00 +0.230 C ATOM 60 O LIG 1 8.266 2.325 0.456 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 8.636 0.108 1.400 0.00 0.00 +0.137 C ATOM 62 C LIG 1 8.162 -0.303 2.794 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 63 N LIG 1 10.084 0.430 1.335 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 10.236 0.900 0.435 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 10.542 1.338 2.384 0.00 0.00 +0.101 C ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 66 ATOM 66 C LIG 1 5.242 3.283 0.326 0.00 0.00 -0.011 C ATOM 67 C LIG 1 6.080 4.203 -0.584 0.00 0.00 +0.013 C ATOM 68 C LIG 1 5.542 3.613 1.801 0.00 0.00 +0.013 C ATOM 69 C LIG 1 3.760 3.670 0.068 0.00 0.00 +0.013 C ENDBRANCH 56 66 ENDBRANCH 46 56 ENDBRANCH 42 44 BRANCH 41 70 ATOM 70 C LIG 1 3.151 -2.315 1.800 0.00 0.00 +0.132 C BRANCH 70 71 ATOM 71 C LIG 1 2.041 -3.155 2.433 0.00 0.00 -0.025 A ATOM 72 C LIG 1 1.511 -2.889 3.706 0.00 0.00 +0.005 A ATOM 73 C LIG 1 0.496 -3.686 4.241 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -0.004 -4.764 3.515 0.00 0.00 +0.000 A ATOM 75 C LIG 1 0.507 -5.042 2.252 0.00 0.00 +0.000 A ATOM 76 C LIG 1 1.520 -4.245 1.714 0.00 0.00 +0.005 A ENDBRANCH 70 71 BRANCH 70 77 ATOM 77 C LIG 1 4.109 -1.632 2.825 0.00 0.00 +0.186 C BRANCH 77 78 ATOM 78 O LIG 1 4.675 -2.509 3.804 0.00 0.00 -0.381 OA ATOM 79 C LIG 1 5.569 -3.471 3.263 0.00 0.00 +0.194 C ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 41 70 ENDBRANCH 1 41 TORSDOF 20