REMARK Name = BDB060257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.057 3.865 0.738 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.431 3.464 1.300 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.818 3.882 2.396 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.232 2.597 0.616 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.122 2.490 1.093 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.228 2.307 -0.829 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -4.694 2.060 -1.269 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -5.258 2.913 -1.965 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.408 0.979 -0.800 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -5.015 -0.110 0.105 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -6.345 -0.533 0.734 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -7.328 -0.375 -0.416 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -7.256 -1.482 -1.202 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -4.366 -1.290 -0.653 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -4.249 -1.302 -1.880 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -3.876 -2.350 0.060 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -3.363 -2.992 -0.548 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -3.437 -2.350 1.451 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -2.038 -1.698 1.531 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -1.958 -0.514 1.891 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -0.875 -2.282 1.162 0.00 0.00 -0.300 N ATOM 22 H LIG 1 -0.095 -1.668 1.368 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -0.522 -3.631 0.678 0.00 0.00 +0.187 C ATOM 24 C LIG 1 0.895 -3.967 1.181 0.00 0.00 +0.236 C ATOM 25 O LIG 1 1.095 -5.003 1.823 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 1.968 -3.165 0.938 0.00 0.00 -0.305 N ATOM 27 H LIG 1 2.820 -3.594 1.283 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.158 -2.048 0.018 0.00 0.00 +0.200 C ATOM 29 C LIG 1 2.790 -2.516 -1.301 0.00 0.00 +0.231 C ATOM 30 O LIG 1 2.499 -3.600 -1.808 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 3.651 -1.692 -1.961 0.00 0.00 -0.303 N ATOM 32 H LIG 1 3.979 -2.052 -2.855 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 4.262 -0.432 -1.516 0.00 0.00 +0.159 C ATOM 34 C LIG 1 4.694 0.350 -2.770 0.00 0.00 +0.234 C ATOM 35 O LIG 1 4.761 -0.231 -3.862 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 5.028 1.663 -2.777 0.00 0.00 -0.301 N ATOM 37 H LIG 1 5.363 1.908 -3.703 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 5.158 2.742 -1.782 0.00 0.00 +0.176 C ATOM 39 C LIG 1 3.904 3.072 -0.954 0.00 0.00 +0.136 C ATOM 40 N LIG 1 3.596 2.167 0.141 0.00 0.00 -0.313 N ATOM 41 H LIG 1 4.349 1.709 0.645 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 2.396 2.067 0.796 0.00 0.00 +0.213 C ATOM 43 O LIG 1 2.281 1.241 1.698 0.00 0.00 -0.276 OA ATOM 44 C LIG 1 1.278 2.976 0.336 0.00 0.00 +0.098 C ATOM 45 C LIG 1 -6.812 0.837 -1.180 0.00 0.00 +0.145 C ATOM 46 C LIG 1 0.018 2.867 1.194 0.00 0.00 +0.041 C ENDROOT BRANCH 1 49 ATOM 47 C LIG 1 -0.060 7.516 1.165 0.00 0.00 +0.109 C ATOM 48 C LIG 1 -0.136 6.167 0.504 0.00 0.00 +0.211 C ATOM 49 N LIG 1 -0.777 5.208 1.244 0.00 0.00 -0.304 N ATOM 50 H LIG 1 -1.249 5.461 2.108 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 0.346 5.954 -0.605 0.00 0.00 -0.276 OA ENDBRANCH 1 49 BRANCH 38 52 ATOM 52 C LIG 1 6.470 2.681 -0.979 0.00 0.00 +0.232 C ATOM 53 O LIG 1 7.286 1.770 -1.077 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 6.725 3.727 -0.137 0.00 0.00 -0.328 N ATOM 55 H LIG 1 7.643 3.721 0.298 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 6.298 4.637 -0.256 0.00 0.00 +0.145 HD ENDBRANCH 38 52 BRANCH 23 57 ATOM 57 C LIG 1 -0.651 -3.822 -0.849 0.00 0.00 +0.141 C ATOM 58 C LIG 1 -0.269 -5.230 -1.296 0.00 0.00 +0.040 C BRANCH 57 59 ATOM 59 O LIG 1 -2.015 -3.627 -1.251 0.00 0.00 -0.390 OA ATOM 60 H LIG 1 -2.012 -3.539 -2.225 0.00 0.00 +0.210 HD ENDBRANCH 57 59 ENDBRANCH 23 57 BRANCH 6 61 ATOM 61 C LIG 1 -2.224 1.231 -1.224 0.00 0.00 +0.152 C BRANCH 61 62 ATOM 62 C LIG 1 -2.237 0.961 -2.699 0.00 0.00 +0.307 C ATOM 63 O LIG 1 -2.741 1.648 -3.568 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 -1.527 -0.141 -3.016 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 -1.675 -0.240 -3.981 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 6 61 BRANCH 18 66 ATOM 66 C LIG 1 -3.618 -3.728 2.084 0.00 0.00 +0.043 C BRANCH 66 67 ATOM 67 C LIG 1 -3.101 -3.798 3.521 0.00 0.00 +0.123 C BRANCH 67 68 ATOM 68 C LIG 1 -3.391 -5.136 4.144 0.00 0.00 +0.305 C ATOM 69 O LIG 1 -3.912 -6.101 3.615 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 O LIG 1 -2.998 -5.183 5.432 0.00 0.00 -0.481 OA ATOM 71 H LIG 1 -3.206 -6.099 5.716 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 18 66 BRANCH 33 72 ATOM 72 C LIG 1 5.409 -0.719 -0.542 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 C LIG 1 6.606 -1.434 -1.181 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 C LIG 1 7.757 -1.648 -0.233 0.00 0.00 +0.305 C ATOM 75 O LIG 1 8.911 -1.876 -0.557 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 7.414 -1.652 1.068 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 8.264 -1.835 1.523 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 33 72 TORSDOF 15