REMARK Name = BDB038315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.803 -2.247 0.183 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.854 -2.188 1.219 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.509 -2.354 0.959 0.00 0.00 +0.168 A ATOM 4 F LIG 1 1.370 -2.284 1.987 0.00 0.00 -0.202 F ATOM 5 C LIG 1 0.977 -2.572 -0.331 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.049 -2.667 -1.362 0.00 0.00 +0.168 A ATOM 7 F LIG 1 0.446 -2.935 -2.615 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -1.314 -2.500 -1.115 0.00 0.00 +0.052 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.177 -1.268 1.677 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -6.027 -1.816 0.706 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -5.404 -2.483 -0.351 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -4.064 -2.622 -0.512 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -3.254 -2.074 0.421 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -3.782 -1.395 1.516 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -7.417 -1.687 0.823 0.00 0.00 -0.326 N ATOM 16 C LIG 1 -8.036 -0.722 -0.118 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -8.686 -1.324 -1.413 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -9.250 -2.750 -1.145 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -9.479 -2.997 0.344 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -8.137 -2.948 1.070 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 -9.803 -0.334 -1.829 0.00 0.00 +0.063 A ATOM 22 N LIG 1 -11.090 -0.670 -1.551 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 -12.065 0.205 -1.885 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -11.828 1.430 -2.478 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -10.513 1.782 -2.744 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -9.487 0.898 -2.414 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 27 ATOM 27 N LIG 1 -7.703 -1.503 -2.515 0.00 0.00 -0.319 NA ATOM 28 H LIG 1 -7.184 -0.644 -2.676 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -8.212 -1.714 -3.374 0.00 0.00 +0.119 HD ENDBRANCH 17 27 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -5.709 -0.546 2.890 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -4.823 4.193 2.400 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.599 3.022 2.434 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -6.955 2.799 2.293 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -7.096 1.499 2.449 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -5.895 0.871 2.648 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -4.925 1.836 2.682 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -3.610 1.682 2.909 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -2.974 2.871 2.861 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.494 4.096 2.630 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -5.359 5.455 2.170 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.773 6.188 2.547 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -6.354 5.504 2.361 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 2.318 -2.769 -0.510 0.00 0.00 -0.486 OA BRANCH 43 44 ATOM 44 C LIG 1 2.928 -1.827 -1.400 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 3.413 -0.612 -0.609 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 4.170 0.374 -1.497 0.00 0.00 +0.005 C BRANCH 46 47 ATOM 47 C LIG 1 4.556 1.674 -0.777 0.00 0.00 +0.019 C BRANCH 47 48 ATOM 48 C LIG 1 5.426 1.487 0.471 0.00 0.00 +0.101 C BRANCH 48 49 ATOM 49 N LIG 1 6.678 0.830 0.112 0.00 0.00 -0.343 N ATOM 50 H LIG 1 7.120 1.251 -0.714 0.00 0.00 +0.146 HD BRANCH 49 51 ATOM 51 C LIG 1 7.624 0.557 1.101 0.00 0.00 +0.040 A ATOM 52 C LIG 1 8.977 0.463 0.791 0.00 0.00 +0.070 A ATOM 53 C LIG 1 9.678 0.743 -0.465 0.00 0.00 +0.256 C ATOM 54 N LIG 1 11.002 0.465 -0.254 0.00 0.00 -0.222 N ATOM 55 C LIG 1 11.235 0.125 1.051 0.00 0.00 +0.255 C ATOM 56 O LIG 1 12.294 -0.119 1.597 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 9.144 1.189 -1.464 0.00 0.00 -0.269 OA ATOM 58 C LIG 1 9.938 0.101 1.720 0.00 0.00 +0.051 A ATOM 59 C LIG 1 9.621 -0.204 3.026 0.00 0.00 +0.014 A ATOM 60 C LIG 1 8.272 -0.146 3.375 0.00 0.00 +0.003 A ATOM 61 C LIG 1 7.291 0.217 2.423 0.00 0.00 +0.024 A BRANCH 54 62 ATOM 62 C LIG 1 12.076 0.753 -1.191 0.00 0.00 +0.171 C ATOM 63 C LIG 1 12.334 2.264 -1.220 0.00 0.00 +0.240 C ATOM 64 O LIG 1 11.998 3.037 -0.325 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 13.038 2.725 -2.311 0.00 0.00 -0.255 N ATOM 66 H LIG 1 13.223 3.719 -2.326 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 13.351 2.041 -3.459 0.00 0.00 +0.219 C ATOM 68 O LIG 1 13.900 2.604 -4.401 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 13.041 0.561 -3.472 0.00 0.00 +0.098 C ATOM 70 C LIG 1 11.830 0.240 -2.607 0.00 0.00 +0.041 C ENDBRANCH 54 62 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 16