REMARK Name = BDB041870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.194 0.017 -0.915 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.053 -0.581 0.214 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.397 0.179 0.341 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.434 -0.454 0.575 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.367 1.587 0.285 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.184 2.189 -0.191 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.833 3.536 -0.285 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.486 3.663 -0.374 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.056 2.465 -0.787 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.357 2.346 -1.232 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.083 1.491 -0.677 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.282 -1.445 -0.125 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.021 -0.850 0.039 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.812 -0.587 -1.062 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -0.345 -0.928 -2.344 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.913 -1.504 -2.519 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.723 -1.760 -1.415 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.159 -1.726 1.068 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.497 -0.988 0.825 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.199 -0.729 1.180 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.924 0.209 1.432 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.920 -2.092 0.505 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 5.020 1.362 0.359 0.00 0.00 +0.019 C ATOM 24 C LIG 1 5.407 0.192 0.901 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.754 -0.089 1.530 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.867 0.765 1.058 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 8.272 0.366 -0.299 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 8.953 0.738 2.075 0.00 0.00 +0.108 C ATOM 29 C LIG 1 10.190 1.541 1.647 0.00 0.00 +0.181 C ATOM 30 O LIG 1 10.907 0.321 1.309 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.898 -0.469 2.000 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 -3.622 4.704 -0.444 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.837 4.658 -1.135 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.589 5.822 -1.306 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.115 7.039 -0.816 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.882 7.097 -0.170 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.127 5.935 0.005 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.361 -2.006 0.011 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.299 -2.185 -0.328 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.835 -2.963 0.855 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.992 -2.725 1.714 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.384 -4.339 0.706 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.918 -4.795 -0.504 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.432 -6.098 -0.610 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -4.383 -6.944 0.509 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -3.838 -6.498 1.711 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.337 -5.200 1.809 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -4.987 -6.599 -1.920 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -5.988 -7.510 -1.763 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.509 -5.604 -2.690 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.041 -7.207 -2.685 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.479 2.277 0.945 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.807 2.178 0.201 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12