REMARK Name = BDB045337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.792 -0.557 2.234 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -4.055 0.627 2.145 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -4.040 1.438 0.902 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -3.224 0.717 -0.183 0.00 0.00 +0.067 C ATOM 5 C LIG 1 -1.863 0.316 0.351 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -1.638 0.205 1.739 0.00 0.00 -0.025 A ATOM 7 C LIG 1 -0.362 -0.157 2.207 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.685 -0.403 1.317 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.438 -0.321 -0.057 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.826 0.024 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -2.721 0.562 2.746 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -4.295 -1.607 2.664 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 N LIG 1 2.011 -0.677 1.716 0.00 0.00 -0.285 N ATOM 14 H LIG 1 2.697 -0.640 0.960 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 2.457 -0.977 2.986 0.00 0.00 +0.222 C ATOM 16 O LIG 1 1.745 -1.166 3.970 0.00 0.00 -0.275 OA BRANCH 15 17 ATOM 17 C LIG 1 3.972 -0.994 3.160 0.00 0.00 +0.095 C ATOM 18 C LIG 1 4.531 0.440 3.095 0.00 0.00 +0.121 C ATOM 19 N LIG 1 5.380 0.478 1.908 0.00 0.00 -0.288 N ATOM 20 C LIG 1 4.712 0.983 0.760 0.00 0.00 +0.237 C ATOM 21 O LIG 1 4.088 0.216 0.025 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 5.935 -0.877 1.789 0.00 0.00 +0.163 C ATOM 23 C LIG 1 4.769 -1.803 2.122 0.00 0.00 +0.046 C BRANCH 22 24 ATOM 24 C LIG 1 6.786 -1.127 0.530 0.00 0.00 +0.234 C ATOM 25 N LIG 1 6.749 -2.403 0.015 0.00 0.00 -0.307 N ATOM 26 H LIG 1 6.025 -3.049 0.295 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 7.537 -0.261 0.082 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 7.496 -2.746 -1.189 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.672 -4.252 -1.239 0.00 0.00 -0.024 A ATOM 30 C LIG 1 6.915 -5.056 -2.112 0.00 0.00 -0.042 A ATOM 31 C LIG 1 7.100 -6.446 -2.101 0.00 0.00 +0.004 A ATOM 32 C LIG 1 8.006 -7.039 -1.221 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.747 -6.247 -0.350 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.956 -4.458 -3.113 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.570 -3.017 -2.798 0.00 0.00 +0.007 C ATOM 36 C LIG 1 8.582 -4.862 -0.357 0.00 0.00 +0.006 A ATOM 37 C LIG 1 6.806 -2.196 -2.449 0.00 0.00 +0.027 C ENDBRANCH 25 28 ENDBRANCH 22 24 BRANCH 20 38 ATOM 38 C LIG 1 4.585 2.543 0.739 0.00 0.00 +0.164 C BRANCH 38 39 ATOM 39 N LIG 1 5.807 3.163 1.267 0.00 0.00 -0.302 N ATOM 40 H LIG 1 5.893 3.156 2.275 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 6.998 3.259 0.577 0.00 0.00 +0.230 C ATOM 42 O LIG 1 7.124 2.973 -0.607 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 8.169 3.803 1.432 0.00 0.00 +0.137 C ATOM 44 C LIG 1 7.906 5.266 1.781 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 45 N LIG 1 9.451 3.728 0.700 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 9.248 3.975 -0.276 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 9.989 2.370 0.697 0.00 0.00 +0.101 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 48 ATOM 48 C LIG 1 3.914 3.202 -0.519 0.00 0.00 -0.011 C ATOM 49 C LIG 1 2.412 2.820 -0.539 0.00 0.00 +0.013 C ATOM 50 C LIG 1 4.504 2.778 -1.877 0.00 0.00 +0.013 C ATOM 51 C LIG 1 3.979 4.742 -0.410 0.00 0.00 +0.013 C ENDBRANCH 38 48 ENDBRANCH 20 38 ENDBRANCH 15 17 ENDBRANCH 8 13 BRANCH 3 52 ATOM 52 C LIG 1 -5.326 2.151 0.433 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -5.806 1.804 -0.807 0.00 0.00 -0.307 N ATOM 54 H LIG 1 -5.660 0.837 -1.112 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -5.889 2.977 1.147 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -7.005 2.420 -1.366 0.00 0.00 +0.103 C ATOM 57 C LIG 1 -6.984 2.331 -2.885 0.00 0.00 -0.024 A ATOM 58 C LIG 1 -8.115 1.925 -3.616 0.00 0.00 -0.042 A ATOM 59 C LIG 1 -8.053 1.864 -5.017 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -6.894 2.240 -5.697 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -5.784 2.676 -4.982 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -9.390 1.510 -2.926 0.00 0.00 +0.035 C ATOM 63 C LIG 1 -9.511 2.118 -1.533 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -5.831 2.726 -3.588 0.00 0.00 +0.006 A ATOM 65 C LIG 1 -8.261 1.805 -0.727 0.00 0.00 +0.027 C ENDBRANCH 53 56 ENDBRANCH 3 52 BRANCH 1 66 ATOM 66 C LIG 1 -6.301 -0.537 1.890 0.00 0.00 +0.164 C BRANCH 66 67 ATOM 67 C LIG 1 -7.216 -0.347 3.144 0.00 0.00 -0.011 C ATOM 68 C LIG 1 -6.928 -1.372 4.259 0.00 0.00 +0.013 C ATOM 69 C LIG 1 -7.035 1.066 3.732 0.00 0.00 +0.013 C ATOM 70 C LIG 1 -8.697 -0.492 2.728 0.00 0.00 +0.013 C ENDBRANCH 66 67 BRANCH 66 72 ATOM 71 C LIG 1 -6.335 -1.947 -0.147 0.00 0.00 +0.230 C ATOM 72 N LIG 1 -6.555 -1.815 1.216 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -6.354 -2.635 1.777 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -6.063 -0.981 -0.860 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 -6.430 -3.411 -0.644 0.00 0.00 +0.137 C ATOM 76 C LIG 1 -5.125 -4.153 -0.363 0.00 0.00 +0.034 C BRANCH 75 78 ATOM 77 C LIG 1 -5.932 -3.138 -3.052 0.00 0.00 +0.101 C ATOM 78 N LIG 1 -6.911 -3.508 -2.039 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 -7.212 -4.464 -2.218 0.00 0.00 +0.122 HD ENDBRANCH 75 78 ENDBRANCH 71 75 ENDBRANCH 66 72 ENDBRANCH 1 66 TORSDOF 16