REMARK Name = BDB064815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.166 -3.951 -0.180 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.674 -3.589 -1.603 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.036 -4.498 -2.362 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.637 -2.343 -2.147 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.095 -2.389 -3.057 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.785 -1.024 -1.500 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -5.273 -0.874 -1.105 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.151 -1.601 -1.583 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.668 0.070 -0.213 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.643 -0.044 0.037 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.908 1.108 0.490 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -4.038 0.504 1.619 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.273 -0.612 2.087 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.014 1.247 2.141 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.471 0.702 2.811 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.224 2.279 1.457 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.752 2.217 1.929 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -0.445 1.702 3.008 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.221 2.829 1.188 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.125 2.709 1.622 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.203 3.052 -0.268 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.907 1.849 -0.919 0.00 0.00 +0.236 C ATOM 23 O LIG 1 0.279 1.124 -1.700 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 2.196 1.522 -0.625 0.00 0.00 -0.305 N ATOM 25 H LIG 1 2.512 0.690 -1.130 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.292 2.294 -0.054 0.00 0.00 +0.200 C ATOM 27 C LIG 1 4.112 2.884 -1.205 0.00 0.00 +0.231 C ATOM 28 O LIG 1 3.722 3.885 -1.811 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 5.226 2.251 -1.663 0.00 0.00 -0.303 N ATOM 30 H LIG 1 5.618 2.694 -2.489 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 6.074 1.250 -1.013 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.730 0.414 -2.133 0.00 0.00 +0.234 C ATOM 33 O LIG 1 7.545 0.935 -2.904 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.362 -0.865 -2.420 0.00 0.00 -0.302 N ATOM 35 H LIG 1 6.868 -1.184 -3.241 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.695 -1.946 -1.661 0.00 0.00 +0.159 C ATOM 37 C LIG 1 4.235 -1.654 -1.234 0.00 0.00 +0.233 C ATOM 38 O LIG 1 3.748 -0.523 -1.297 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 3.419 -2.649 -0.794 0.00 0.00 -0.314 N ATOM 40 H LIG 1 2.525 -2.280 -0.491 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.464 -4.050 -1.152 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.349 -4.864 -0.495 0.00 0.00 +0.019 C ATOM 43 C LIG 1 0.979 -4.737 -1.177 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.129 -3.504 -0.831 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.204 -3.304 0.658 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -1.450 -2.407 0.891 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -1.318 -1.239 1.264 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -2.724 -2.900 0.732 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.426 -2.246 1.070 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.337 -4.545 1.452 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.194 -5.036 1.201 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -0.451 -4.282 2.432 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 0.729 4.434 -0.691 0.00 0.00 +0.141 C ATOM 54 C LIG 1 0.700 4.630 -2.204 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 -0.133 5.441 -0.132 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 0.362 6.279 -0.137 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.778 3.703 1.642 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -3.133 4.091 3.080 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -1.924 4.309 3.947 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -0.925 4.945 3.647 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -2.049 3.739 5.159 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -1.174 3.873 5.578 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -5.896 2.118 1.095 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -6.502 3.028 0.029 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -7.263 4.152 0.666 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -8.473 4.231 0.790 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -6.453 5.120 1.135 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -7.063 5.794 1.501 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 7.116 1.940 -0.115 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 7.842 3.150 -0.713 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 8.887 3.655 0.246 0.00 0.00 +0.305 C ATOM 72 O LIG 1 9.317 3.074 1.229 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 9.356 4.867 -0.103 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 10.032 5.079 0.574 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 6.628 -2.632 -0.639 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.252 -1.776 0.457 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 6.283 -1.381 1.548 0.00 0.00 +0.211 C ATOM 78 O LIG 1 5.185 -1.899 1.715 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 6.728 -0.393 2.374 0.00 0.00 -0.329 N ATOM 80 H LIG 1 6.157 -0.205 3.191 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 7.713 -0.159 2.439 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -3.289 0.073 -2.440 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -4.385 0.627 -3.298 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -5.005 1.657 -3.080 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -4.682 -0.165 -4.343 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -5.449 0.264 -4.780 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.091 -4.979 0.513 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -6.362 -5.891 1.069 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.593 -4.648 0.608 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -5.896 -3.492 1.555 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23