REMARK Name = BDB013796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 0.848 -0.768 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.027 0.629 0.104 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.159 -0.099 -0.304 0.00 0.00 -0.029 A ATOM 4 C LIG 1 2.197 -0.591 -1.617 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.140 -0.345 -2.498 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.016 0.379 -2.079 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.459 1.187 -0.730 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.495 0.328 -1.252 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.229 1.583 -0.243 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -1.082 2.446 0.612 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.891 1.592 0.226 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.932 0.745 -0.365 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.148 -0.067 0.589 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -4.050 0.844 1.127 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.689 1.677 -0.108 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.911 1.548 -1.052 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -6.560 2.449 1.048 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.881 -0.903 1.660 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.021 -1.524 1.196 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.173 -1.502 0.196 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.417 -1.110 2.775 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.711 -2.573 1.939 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.739 -3.187 1.009 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.102 -2.851 1.095 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.008 -3.391 0.168 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.570 -4.243 -0.841 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.222 -4.576 -0.928 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.643 -1.984 2.212 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.573 -1.206 2.972 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.312 -4.058 -0.007 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.353 -2.082 3.245 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.381 1.312 -0.134 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -9.376 3.545 0.503 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -9.201 2.190 0.718 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.160 1.945 1.700 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -9.018 4.120 -0.524 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -10.022 4.303 1.704 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.266 3.604 2.260 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -11.417 5.948 0.512 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -10.248 5.725 1.351 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -9.424 6.022 0.818 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.795 1.155 -1.645 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.528 -0.305 -2.078 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.315 1.381 -1.839 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.030 2.057 -2.630 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 3 46 ATOM 46 C LIG 1 3.261 -0.310 0.717 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.416 -1.085 0.237 0.00 0.00 -0.286 N ATOM 48 C LIG 1 5.502 -0.315 -0.182 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.521 0.910 0.056 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.716 -0.847 -1.014 0.00 0.00 +0.167 C ATOM 51 N LIG 1 8.001 -0.757 -0.306 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.579 0.459 0.051 0.00 0.00 +0.237 C ATOM 53 O LIG 1 9.022 0.590 1.199 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.315 -1.882 0.562 0.00 0.00 +0.144 C ATOM 55 C LIG 1 8.157 -3.204 -0.150 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.360 -3.318 -1.301 0.00 0.00 -0.040 A ATOM 57 C LIG 1 7.293 -4.550 -1.966 0.00 0.00 +0.004 A ATOM 58 C LIG 1 7.951 -5.674 -1.461 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.702 -5.569 -0.295 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.811 -4.341 0.352 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.598 -2.127 -1.845 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.669 1.628 -1.001 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 9.066 2.849 -0.264 0.00 0.00 -0.302 N ATOM 64 H LIG 1 8.324 3.256 0.290 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 10.329 3.022 0.279 0.00 0.00 +0.230 C ATOM 66 O LIG 1 11.275 2.264 0.059 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 10.489 4.304 1.133 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.836 5.445 0.173 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 11.499 4.038 2.175 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 12.262 3.504 1.750 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 12.003 5.217 2.849 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 9.483 1.359 -2.338 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.278 2.594 -2.829 0.00 0.00 +0.013 C ATOM 74 C LIG 1 8.515 1.063 -3.516 0.00 0.00 +0.013 C ATOM 75 C LIG 1 10.443 0.157 -2.224 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.514 -2.490 0.728 0.00 0.00 +0.132 C BRANCH 76 77 ATOM 77 C LIG 1 3.413 -3.410 0.192 0.00 0.00 -0.025 A ATOM 78 C LIG 1 3.704 -4.331 -0.828 0.00 0.00 +0.005 A ATOM 79 C LIG 1 2.736 -5.205 -1.330 0.00 0.00 +0.000 A ATOM 80 C LIG 1 1.440 -5.172 -0.819 0.00 0.00 +0.000 A ATOM 81 C LIG 1 1.127 -4.279 0.200 0.00 0.00 +0.000 A ATOM 82 C LIG 1 2.103 -3.412 0.704 0.00 0.00 +0.005 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 4.633 -2.591 2.278 0.00 0.00 +0.186 C BRANCH 83 84 ATOM 84 O LIG 1 5.734 -1.813 2.737 0.00 0.00 -0.381 OA ATOM 85 C LIG 1 5.840 -1.790 4.149 0.00 0.00 +0.194 C ENDBRANCH 83 84 ENDBRANCH 76 83 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 3 46 TORSDOF 21