REMARK Name = BDB053250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.493 -3.491 -1.916 0.00 0.00 -0.047 A ATOM 2 C LIG 1 0.092 -2.344 -2.466 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.965 -1.561 -1.708 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.276 -1.913 -0.390 0.00 0.00 -0.047 A ATOM 5 C LIG 1 0.668 -3.043 0.170 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.206 -3.827 -0.587 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.259 -1.094 0.408 0.00 0.00 +0.037 C BRANCH 7 8 ATOM 8 C LIG 1 1.590 0.101 1.093 0.00 0.00 +0.028 C BRANCH 8 9 ATOM 9 C LIG 1 2.544 0.845 2.028 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 N LIG 1 3.633 1.502 1.341 0.00 0.00 -0.251 N ATOM 11 N LIG 1 3.411 2.629 0.645 0.00 0.00 -0.065 NA ATOM 12 N LIG 1 4.565 3.001 0.110 0.00 0.00 -0.132 NA ATOM 13 C LIG 1 5.530 2.092 0.481 0.00 0.00 +0.107 A ATOM 14 C LIG 1 4.944 1.135 1.292 0.00 0.00 +0.135 A BRANCH 13 15 ATOM 15 C LIG 1 6.939 2.252 -0.004 0.00 0.00 +0.155 C BRANCH 15 16 ATOM 16 C LIG 1 7.175 1.074 -0.945 0.00 0.00 -0.021 A ATOM 17 C LIG 1 8.005 -0.013 -0.618 0.00 0.00 +0.006 A ATOM 18 C LIG 1 8.191 -1.070 -1.515 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.552 -1.058 -2.753 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.733 0.011 -3.102 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.549 1.069 -2.208 0.00 0.00 +0.006 A ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 N LIG 1 7.828 2.292 1.143 0.00 0.00 -0.301 N ATOM 23 H LIG 1 7.672 1.606 1.866 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 9.078 2.866 1.034 0.00 0.00 +0.234 C ATOM 25 O LIG 1 9.426 3.531 0.061 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 9.965 2.655 2.279 0.00 0.00 +0.162 C ATOM 27 N LIG 1 11.387 2.752 1.980 0.00 0.00 -0.285 N ATOM 28 C LIG 1 11.881 4.109 2.198 0.00 0.00 +0.077 C ATOM 29 C LIG 1 12.305 4.851 0.909 0.00 0.00 +0.022 C ATOM 30 C LIG 1 12.913 4.024 -0.225 0.00 0.00 +0.002 C ATOM 31 C LIG 1 14.305 3.468 0.028 0.00 0.00 +0.002 C ATOM 32 C LIG 1 14.511 2.753 1.355 0.00 0.00 +0.032 C ATOM 33 C LIG 1 13.617 1.547 1.633 0.00 0.00 +0.159 C ATOM 34 C LIG 1 10.703 4.848 2.876 0.00 0.00 +0.025 C ATOM 35 C LIG 1 12.060 1.632 1.551 0.00 0.00 +0.237 C ATOM 36 O LIG 1 11.409 0.636 1.199 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 9.747 3.746 3.318 0.00 0.00 +0.034 C BRANCH 33 38 ATOM 38 N LIG 1 14.030 0.444 0.749 0.00 0.00 -0.303 N ATOM 39 H LIG 1 13.597 0.460 -0.165 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 14.357 -0.794 1.257 0.00 0.00 +0.230 C ATOM 41 O LIG 1 14.523 -0.989 2.464 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 14.592 -1.933 0.223 0.00 0.00 +0.137 C ATOM 43 C LIG 1 13.984 -1.722 -1.163 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 14.191 -3.238 0.811 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 14.618 -3.271 1.744 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 12.749 -3.378 0.983 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 33 38 ENDBRANCH 24 26 ENDBRANCH 15 22 ENDBRANCH 13 15 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 47 ATOM 47 C LIG 1 -1.380 -4.375 -2.757 0.00 0.00 +0.037 C BRANCH 47 48 ATOM 48 C LIG 1 -2.845 -4.406 -2.319 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 -3.562 -3.072 -2.537 0.00 0.00 +0.145 C BRANCH 49 53 ATOM 50 C LIG 1 -7.067 -3.342 -1.788 0.00 0.00 +0.107 A ATOM 51 N LIG 1 -6.955 -3.848 -3.063 0.00 0.00 -0.132 NA ATOM 52 N LIG 1 -5.693 -3.743 -3.450 0.00 0.00 -0.065 NA ATOM 53 N LIG 1 -5.000 -3.221 -2.429 0.00 0.00 -0.251 N ATOM 54 C LIG 1 -5.808 -2.939 -1.374 0.00 0.00 +0.135 A BRANCH 50 55 ATOM 55 C LIG 1 -8.357 -3.352 -1.020 0.00 0.00 +0.155 C BRANCH 55 56 ATOM 56 C LIG 1 -9.525 -3.405 -1.995 0.00 0.00 -0.021 A ATOM 57 C LIG 1 -10.448 -4.464 -1.915 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -11.563 -4.506 -2.757 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -11.775 -3.492 -3.688 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -10.873 -2.435 -3.782 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -9.761 -2.387 -2.940 0.00 0.00 +0.006 A ENDBRANCH 55 56 BRANCH 55 63 ATOM 62 C LIG 1 -8.342 -2.173 1.167 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -8.475 -2.165 -0.201 0.00 0.00 -0.301 N ATOM 64 H LIG 1 -8.777 -1.302 -0.648 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 -7.919 -3.138 1.799 0.00 0.00 -0.274 OA BRANCH 62 76 ATOM 66 C LIG 1 -11.871 0.791 0.271 0.00 0.00 +0.159 C ATOM 67 C LIG 1 -10.444 0.245 0.417 0.00 0.00 +0.237 C ATOM 68 O LIG 1 -9.594 0.469 -0.454 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -10.137 -0.524 1.519 0.00 0.00 -0.285 N ATOM 70 C LIG 1 -11.009 -0.893 2.643 0.00 0.00 +0.077 C ATOM 71 C LIG 1 -10.035 -1.392 3.732 0.00 0.00 +0.025 C ATOM 72 C LIG 1 -8.680 -0.828 3.336 0.00 0.00 +0.034 C ATOM 73 C LIG 1 -12.014 -2.020 2.346 0.00 0.00 +0.022 C ATOM 74 C LIG 1 -13.199 -1.691 1.439 0.00 0.00 +0.002 C ATOM 75 C LIG 1 -12.827 -1.585 -0.037 0.00 0.00 +0.002 C ATOM 76 C LIG 1 -8.732 -0.829 1.817 0.00 0.00 +0.162 C ATOM 77 C LIG 1 -12.745 -0.152 -0.555 0.00 0.00 +0.032 C BRANCH 66 79 ATOM 78 C LIG 1 -12.634 3.113 -0.171 0.00 0.00 +0.230 C ATOM 79 N LIG 1 -11.758 2.083 -0.405 0.00 0.00 -0.303 N ATOM 80 H LIG 1 -10.997 2.179 -1.069 0.00 0.00 +0.149 HD ATOM 81 O LIG 1 -13.592 2.992 0.596 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 -12.392 4.407 -0.992 0.00 0.00 +0.137 C ATOM 83 C LIG 1 -10.933 4.857 -0.951 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 -13.778 6.355 -1.448 0.00 0.00 +0.101 C ATOM 85 N LIG 1 -13.229 5.486 -0.419 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 -14.002 5.038 0.088 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 66 79 ENDBRANCH 62 76 ENDBRANCH 55 63 ENDBRANCH 50 55 ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 22