REMARK Name = BDB059800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.714 -1.073 0.255 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.060 -0.443 0.298 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -3.945 -0.864 1.282 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.651 -1.802 2.036 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -5.372 -0.263 1.340 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -5.720 0.019 2.798 0.00 0.00 +0.038 C ATOM 7 N LIG 1 -6.277 -1.259 0.750 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -5.832 -2.122 0.428 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -7.469 -1.063 0.116 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -7.901 -1.955 -0.620 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -8.277 0.221 0.373 0.00 0.00 +0.159 C ATOM 12 N LIG 1 -8.930 0.617 -0.871 0.00 0.00 -0.303 N ATOM 13 H LIG 1 -9.266 -0.130 -1.470 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -9.160 1.874 -1.351 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -9.812 2.003 -2.389 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -8.558 3.087 -0.598 0.00 0.00 +0.151 C ATOM 17 N LIG 1 -7.069 3.057 -0.707 0.00 0.00 -0.305 NA ATOM 18 H LIG 1 -6.674 3.791 -0.118 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -6.570 3.238 -2.078 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.154 2.654 -2.240 0.00 0.00 +0.042 C ATOM 21 C LIG 1 -5.148 1.147 -2.309 0.00 0.00 -0.028 C ATOM 22 C LIG 1 -4.356 0.298 -1.632 0.00 0.00 -0.012 C ATOM 23 C LIG 1 -3.317 0.674 -0.620 0.00 0.00 +0.135 C BRANCH 11 24 ATOM 24 C LIG 1 -9.284 0.069 1.530 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 -10.265 -1.125 1.499 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -11.245 -1.093 0.326 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -11.063 -1.151 2.811 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 11 24 BRANCH 16 28 ATOM 28 C LIG 1 -9.169 4.407 -1.080 0.00 0.00 +0.148 C BRANCH 28 29 ATOM 29 C LIG 1 -10.647 4.512 -0.814 0.00 0.00 +0.307 C ATOM 30 O LIG 1 -11.407 5.290 -1.370 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -11.099 3.736 0.187 0.00 0.00 -0.481 OA ATOM 32 H LIG 1 -12.063 3.921 0.197 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 1 2 BRANCH 1 35 ATOM 33 N LIG 1 0.687 -0.600 0.582 0.00 0.00 -0.303 N ATOM 34 H LIG 1 0.834 -1.594 0.446 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -0.572 -0.050 0.519 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -0.756 1.157 0.675 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 1.896 0.204 0.717 0.00 0.00 +0.156 C ATOM 38 C LIG 1 2.167 0.561 2.172 0.00 0.00 +0.038 C BRANCH 37 41 ATOM 39 N LIG 1 4.213 0.064 -0.101 0.00 0.00 -0.302 N ATOM 40 H LIG 1 4.330 0.970 0.342 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.052 -0.633 0.136 0.00 0.00 +0.234 C ATOM 42 O LIG 1 2.925 -1.836 -0.101 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 5.450 -0.605 -0.492 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.479 -0.352 0.630 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.509 -1.262 0.672 0.00 0.00 -0.302 N ATOM 46 H LIG 1 7.658 -1.846 -0.149 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 6.394 0.605 1.400 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.692 -1.046 1.504 0.00 0.00 +0.169 C BRANCH 48 49 ATOM 49 C LIG 1 9.735 -0.234 0.707 0.00 0.00 +0.234 C ATOM 50 N LIG 1 10.757 0.281 1.468 0.00 0.00 -0.302 N ATOM 51 H LIG 1 10.844 0.013 2.447 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 9.680 -0.099 -0.516 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 11.982 0.803 0.868 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C LIG 1 13.146 0.148 1.638 0.00 0.00 +0.231 C ATOM 55 O LIG 1 12.990 -0.422 2.717 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 14.385 0.263 1.078 0.00 0.00 -0.328 N ATOM 57 H LIG 1 14.515 0.524 0.110 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 15.141 -0.231 1.538 0.00 0.00 +0.145 HD ENDBRANCH 53 54 BRANCH 53 59 ATOM 59 C LIG 1 12.070 2.326 0.974 0.00 0.00 +0.041 C BRANCH 59 60 ATOM 60 C LIG 1 10.964 3.041 0.197 0.00 0.00 +0.098 C BRANCH 60 61 ATOM 61 C LIG 1 11.159 4.541 0.216 0.00 0.00 +0.211 C ATOM 62 O LIG 1 12.125 5.114 0.708 0.00 0.00 -0.276 OA ATOM 63 N LIG 1 10.164 5.246 -0.398 0.00 0.00 -0.329 N ATOM 64 H LIG 1 10.217 6.254 -0.301 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 9.254 4.838 -0.565 0.00 0.00 +0.145 HD ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 53 59 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 66 ATOM 66 C LIG 1 9.288 -2.370 1.972 0.00 0.00 +0.152 C BRANCH 66 67 ATOM 67 C LIG 1 9.966 -3.127 0.862 0.00 0.00 +0.307 C ATOM 68 O LIG 1 11.125 -3.509 0.853 0.00 0.00 -0.251 OA BRANCH 67 69 ATOM 69 O LIG 1 9.142 -3.416 -0.165 0.00 0.00 -0.481 OA ATOM 70 H LIG 1 9.706 -3.948 -0.772 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 48 66 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 71 ATOM 71 C LIG 1 5.991 -0.048 -1.817 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 72 C LIG 1 5.622 0.454 -4.255 0.00 0.00 +0.007 C ATOM 73 C LIG 1 5.070 -0.286 -3.032 0.00 0.00 -0.015 C ATOM 74 C LIG 1 4.911 -1.771 -3.358 0.00 0.00 +0.007 C ENDBRANCH 71 73 ENDBRANCH 43 71 ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 33 37 ENDBRANCH 1 35 BRANCH 1 75 ATOM 75 C LIG 1 -1.530 -1.849 -1.065 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 C LIG 1 -0.978 -3.276 -0.939 0.00 0.00 +0.023 C BRANCH 76 77 ATOM 77 C LIG 1 -1.633 -4.216 0.081 0.00 0.00 +0.115 C BRANCH 77 78 ATOM 78 N LIG 1 -3.063 -4.057 0.220 0.00 0.00 -0.356 N ATOM 79 H LIG 1 -3.339 -3.412 0.965 0.00 0.00 +0.162 HD BRANCH 78 80 ATOM 80 C LIG 1 -4.001 -4.209 -0.733 0.00 0.00 +0.188 C ATOM 81 N LIG 1 -3.871 -4.663 -1.921 0.00 0.00 -0.269 NA ATOM 82 H LIG 1 -2.901 -4.941 -2.069 0.00 0.00 +0.190 HD BRANCH 80 83 ATOM 83 N LIG 1 -5.211 -3.805 -0.296 0.00 0.00 -0.370 N ATOM 84 H LIG 1 -5.905 -3.986 -1.022 0.00 0.00 +0.159 HD ATOM 85 H LIG 1 -5.481 -4.319 0.536 0.00 0.00 +0.159 HD ENDBRANCH 80 83 ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 29