REMARK Name = BDB008318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.960 -1.594 -0.144 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.661 -1.088 -0.591 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.322 -2.244 -0.796 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.438 -3.180 0.418 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.586 -2.832 1.507 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.973 -2.625 0.902 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.600 -0.862 -0.523 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.604 0.453 -1.004 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.360 1.082 -1.172 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.162 0.411 -0.882 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.142 -0.911 -0.418 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.394 -1.530 -0.261 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -6.880 1.236 -1.309 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.782 0.543 -2.277 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.178 1.069 -2.296 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.304 2.506 -2.833 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.867 0.944 -0.900 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.977 1.459 0.172 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.250 1.877 1.500 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.028 2.252 2.065 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -7.916 2.717 3.380 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.087 2.802 4.139 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.319 2.434 3.602 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.055 2.064 1.105 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.068 2.228 1.247 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.415 1.970 2.285 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.620 1.572 -0.041 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.157 0.429 -3.615 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.901 -0.435 -4.643 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.977 0.231 -5.137 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.086 -0.663 -5.709 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -7.061 -1.815 0.995 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.783 -1.540 -0.378 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.865 -3.340 0.991 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.369 -2.213 1.787 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.355 -2.623 2.814 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.854 -2.406 2.489 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.114 -1.006 2.081 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.344 -0.817 1.438 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.161 -1.925 1.059 0.00 0.00 +0.142 A ATOM 41 O LIG 1 6.781 -3.238 1.238 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.422 -1.756 0.483 0.00 0.00 +0.061 A ATOM 43 C LIG 1 8.851 -0.462 0.283 0.00 0.00 +0.045 A ATOM 44 C LIG 1 10.111 0.015 -0.295 0.00 0.00 +0.248 C ATOM 45 N LIG 1 10.107 1.398 -0.178 0.00 0.00 -0.282 N ATOM 46 C LIG 1 8.825 1.898 0.299 0.00 0.00 +0.144 C ATOM 47 O LIG 1 10.961 -0.699 -0.789 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.089 0.646 0.637 0.00 0.00 -0.016 A ATOM 49 C LIG 1 6.839 0.483 1.215 0.00 0.00 +0.032 A ATOM 50 C LIG 1 3.943 -0.210 1.670 0.00 0.00 +0.121 C ATOM 51 C LIG 1 5.365 -3.369 1.415 0.00 0.00 +0.252 C ATOM 52 C LIG 1 2.884 -1.094 0.968 0.00 0.00 +0.103 C BRANCH 45 53 ATOM 53 C LIG 1 11.074 2.282 -0.821 0.00 0.00 +0.163 C ATOM 54 C LIG 1 10.806 2.392 -2.330 0.00 0.00 +0.240 C ATOM 55 O LIG 1 9.684 2.307 -2.828 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 11.891 2.719 -3.112 0.00 0.00 -0.255 N ATOM 57 H LIG 1 11.706 2.822 -4.100 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.167 3.016 -2.703 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.009 3.416 -3.502 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.447 2.912 -1.222 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.529 1.897 -0.558 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8