REMARK Name = BDB057752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.709 -2.176 0.780 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -1.553 -2.454 0.946 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.044 -2.710 1.093 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.150 -2.806 1.150 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 2.616 -2.808 1.168 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 3.139 -2.135 0.023 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 2.882 -0.723 0.026 0.00 0.00 +0.148 C ATOM 8 C LIG 1 4.174 0.125 -0.210 0.00 0.00 +0.133 C ATOM 9 C LIG 1 3.636 1.277 -1.009 0.00 0.00 -0.021 A ATOM 10 C LIG 1 2.364 0.999 -1.520 0.00 0.00 -0.040 A ATOM 11 C LIG 1 1.695 1.918 -2.310 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.314 3.142 -2.574 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.590 3.423 -2.062 0.00 0.00 +0.000 A ATOM 14 C LIG 1 4.263 2.484 -1.277 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.916 -0.372 -1.131 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 5.205 -0.569 -0.950 0.00 0.00 -0.304 N ATOM 17 H LIG 1 5.097 -0.642 -1.952 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 6.245 -1.205 -0.316 0.00 0.00 +0.234 C ATOM 19 O LIG 1 6.401 -1.187 0.905 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 7.196 -1.959 -1.269 0.00 0.00 +0.162 C ATOM 21 N LIG 1 8.570 -1.803 -0.802 0.00 0.00 -0.288 N ATOM 22 C LIG 1 9.254 -0.636 -1.047 0.00 0.00 +0.237 C ATOM 23 O LIG 1 8.757 0.269 -1.726 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 9.101 -3.050 -0.275 0.00 0.00 +0.109 C ATOM 25 C LIG 1 7.881 -3.946 -0.110 0.00 0.00 +0.021 C ATOM 26 C LIG 1 6.941 -3.465 -1.214 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 10.633 -0.451 -0.383 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 10.485 -0.072 1.109 0.00 0.00 +0.021 C ATOM 29 C LIG 1 9.767 1.271 1.327 0.00 0.00 +0.025 C ATOM 30 C LIG 1 9.632 1.588 2.813 0.00 0.00 +0.108 C ATOM 31 N LIG 1 10.915 1.529 3.511 0.00 0.00 -0.302 N ATOM 32 C LIG 1 11.052 2.328 4.645 0.00 0.00 +0.212 C ATOM 33 O LIG 1 10.204 3.151 4.991 0.00 0.00 -0.276 OA ATOM 34 C LIG 1 12.312 2.163 5.454 0.00 0.00 +0.109 C ATOM 35 C LIG 1 11.704 0.319 3.295 0.00 0.00 +0.108 C ATOM 36 C LIG 1 11.848 -0.025 1.817 0.00 0.00 +0.025 C ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 N LIG 1 11.343 0.574 -1.142 0.00 0.00 -0.302 N ATOM 38 H LIG 1 10.763 1.292 -1.566 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 12.638 0.412 -1.573 0.00 0.00 +0.230 C ATOM 40 O LIG 1 13.319 -0.571 -1.281 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 13.160 1.572 -2.449 0.00 0.00 +0.137 C ATOM 42 C LIG 1 12.653 1.388 -3.877 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 14.639 1.598 -2.467 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 14.962 0.633 -2.600 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 15.180 2.096 -1.207 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 27 37 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 46 ATOM 46 C LIG 1 -4.096 -1.780 0.520 0.00 0.00 +0.249 C BRANCH 46 47 ATOM 47 O LIG 1 -4.273 -0.377 0.713 0.00 0.00 -0.362 OA BRANCH 47 49 ATOM 48 C LIG 1 -4.823 1.079 -1.231 0.00 0.00 +0.133 C ATOM 49 C LIG 1 -3.711 0.437 -0.343 0.00 0.00 +0.148 C ATOM 50 C LIG 1 -2.984 1.620 0.327 0.00 0.00 +0.069 C ATOM 51 C LIG 1 -4.057 2.667 0.377 0.00 0.00 -0.040 A ATOM 52 C LIG 1 -4.059 3.837 1.119 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -5.133 4.717 0.966 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.165 4.431 0.061 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -6.154 3.250 -0.685 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -5.101 2.365 -0.506 0.00 0.00 -0.021 A BRANCH 48 58 ATOM 57 C LIG 1 -6.002 -0.740 -2.356 0.00 0.00 +0.234 C ATOM 58 N LIG 1 -5.992 0.243 -1.390 0.00 0.00 -0.304 N ATOM 59 H LIG 1 -6.511 0.041 -0.535 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 -5.087 -0.850 -3.173 0.00 0.00 -0.274 OA BRANCH 57 63 ATOM 61 C LIG 1 -8.786 -0.940 -0.585 0.00 0.00 +0.237 C ATOM 62 N LIG 1 -8.446 -1.261 -1.881 0.00 0.00 -0.288 N ATOM 63 C LIG 1 -7.123 -1.800 -2.221 0.00 0.00 +0.162 C ATOM 64 C LIG 1 -7.354 -2.532 -3.550 0.00 0.00 +0.033 C ATOM 65 C LIG 1 -8.446 -1.693 -4.204 0.00 0.00 +0.021 C ATOM 66 C LIG 1 -9.350 -1.364 -3.024 0.00 0.00 +0.109 C ATOM 67 O LIG 1 -7.922 -0.951 0.295 0.00 0.00 -0.274 OA BRANCH 61 68 ATOM 68 C LIG 1 -10.274 -0.645 -0.256 0.00 0.00 +0.162 C BRANCH 68 69 ATOM 69 C LIG 1 -10.482 0.455 0.817 0.00 0.00 +0.021 C ATOM 70 C LIG 1 -9.844 1.798 0.397 0.00 0.00 +0.025 C ATOM 71 C LIG 1 -8.996 2.446 1.491 0.00 0.00 +0.108 C ATOM 72 N LIG 1 -9.700 2.473 2.768 0.00 0.00 -0.302 N ATOM 73 C LIG 1 -9.747 3.559 3.633 0.00 0.00 +0.212 C ATOM 74 O LIG 1 -10.346 3.521 4.708 0.00 0.00 -0.276 OA ATOM 75 C LIG 1 -9.041 4.821 3.207 0.00 0.00 +0.109 C ATOM 76 C LIG 1 -10.326 1.233 3.211 0.00 0.00 +0.108 C ATOM 77 C LIG 1 -10.097 0.064 2.255 0.00 0.00 +0.025 C ENDBRANCH 68 69 BRANCH 68 79 ATOM 78 C LIG 1 -11.767 -2.615 -0.614 0.00 0.00 +0.230 C ATOM 79 N LIG 1 -10.889 -1.903 0.169 0.00 0.00 -0.302 N ATOM 80 H LIG 1 -10.539 -2.341 1.010 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 -12.183 -2.203 -1.693 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 -12.232 -3.950 0.013 0.00 0.00 +0.137 C ATOM 83 C LIG 1 -12.505 -4.962 -1.098 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 -13.868 -4.779 1.637 0.00 0.00 +0.101 C ATOM 85 N LIG 1 -13.420 -3.651 0.836 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 -14.176 -3.346 0.215 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 68 79 ENDBRANCH 61 68 ENDBRANCH 57 63 ENDBRANCH 48 58 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21