REMARK Name = BDB037615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.955 -2.361 0.614 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.160 -1.528 0.422 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.078 -0.216 -0.014 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.403 0.298 -0.032 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.256 -0.659 0.364 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.228 0.419 -0.381 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.296 -0.216 0.539 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.508 -1.769 0.565 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.227 -1.763 0.482 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.272 -2.422 0.400 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.826 1.673 -0.393 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.164 1.948 -0.651 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -4.328 1.058 -0.522 0.00 0.00 +0.208 C ATOM 14 C LIG 1 -5.552 2.011 -0.601 0.00 0.00 +0.154 C ATOM 15 C LIG 1 -5.016 3.194 -1.409 0.00 0.00 +0.053 C ATOM 16 C LIG 1 -3.579 3.309 -0.930 0.00 0.00 +0.112 C ATOM 17 O LIG 1 -0.996 2.579 -0.481 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.408 0.071 -1.620 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -4.510 -0.689 -2.494 0.00 0.00 -0.195 NA ENDBRANCH 13 18 BRANCH 14 20 ATOM 20 O LIG 1 -5.913 2.430 0.726 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -7.221 2.984 0.799 0.00 0.00 +0.194 C ENDBRANCH 14 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -2.223 -2.969 0.983 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -3.578 -3.155 0.284 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -4.207 -4.480 0.704 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -3.745 -4.933 1.980 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -3.592 -3.869 2.912 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -2.407 -3.000 2.508 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 3.670 0.197 0.246 0.00 0.00 -0.299 N ATOM 29 H LIG 1 4.322 -0.559 0.061 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 4.138 1.438 0.602 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.435 2.292 1.130 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.580 1.706 0.346 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.220 2.691 1.111 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.578 2.987 0.911 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.281 2.295 -0.087 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.644 1.325 -0.862 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.296 1.031 -0.650 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.255 4.060 1.729 0.00 0.00 +0.417 C ATOM 39 F LIG 1 9.601 3.877 1.838 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.089 5.301 1.195 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.788 4.132 3.006 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 1.563 0.223 -1.855 0.00 0.00 -0.001 C ATOM 43 C LIG 1 2.417 1.227 -2.591 0.00 0.00 +0.004 C ATOM 44 C LIG 1 0.954 1.113 -2.912 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 0.791 -4.532 -0.557 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.944 -3.810 0.774 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9