REMARK Name = BDB008405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.685 -0.625 -0.461 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.762 0.146 -1.282 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.328 -0.210 -0.892 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -1.042 -1.721 -1.044 0.00 0.00 +0.073 C ATOM 5 O LIG 1 -0.260 -1.939 -2.237 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.123 -1.737 -1.911 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.285 -2.007 -0.421 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.138 -2.246 0.074 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -2.332 -2.538 -1.188 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.431 -2.047 -0.253 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.627 0.636 -0.259 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.628 1.361 -0.875 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.339 0.971 -0.958 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -5.000 -0.198 -0.392 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.896 -0.959 0.256 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -7.174 -0.526 0.319 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -10.923 3.572 -0.571 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.721 2.728 0.700 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.315 2.226 0.744 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -9.046 1.144 -0.243 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -10.152 0.131 -0.234 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -10.118 -1.123 -0.785 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -9.323 -1.549 -1.242 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -11.337 -1.744 -0.621 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -12.189 -0.833 0.006 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -13.516 -1.221 0.275 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -13.940 -2.506 -0.084 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -13.066 -3.396 -0.705 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.747 -3.031 -0.989 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -11.438 0.354 0.219 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.851 1.656 0.815 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -8.827 1.993 2.125 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -9.400 0.886 3.025 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -8.835 0.996 4.260 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -9.065 -0.343 2.570 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.002 -0.871 0.328 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.339 -0.558 -0.196 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 3.882 0.692 0.396 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.288 0.592 1.049 0.00 0.00 +0.125 C ATOM 40 N LIG 1 6.223 -0.086 0.138 0.00 0.00 -0.318 N ATOM 41 C LIG 1 7.576 0.166 0.350 0.00 0.00 +0.073 A ATOM 42 C LIG 1 7.991 1.152 1.299 0.00 0.00 +0.142 A ATOM 43 O LIG 1 7.098 1.909 2.030 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 9.337 1.407 1.572 0.00 0.00 +0.061 A ATOM 45 C LIG 1 10.268 0.693 0.851 0.00 0.00 +0.045 A ATOM 46 C LIG 1 11.733 0.761 0.901 0.00 0.00 +0.248 C ATOM 47 N LIG 1 12.208 -0.201 0.020 0.00 0.00 -0.282 N ATOM 48 C LIG 1 11.133 -0.807 -0.752 0.00 0.00 +0.144 C ATOM 49 O LIG 1 12.369 1.539 1.584 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.911 -0.242 -0.113 0.00 0.00 -0.016 A ATOM 51 C LIG 1 8.575 -0.509 -0.375 0.00 0.00 +0.032 A ATOM 52 C LIG 1 5.738 -1.304 -0.519 0.00 0.00 +0.121 C ATOM 53 C LIG 1 5.821 1.987 1.384 0.00 0.00 +0.252 C ATOM 54 C LIG 1 4.298 -1.672 -0.081 0.00 0.00 +0.103 C BRANCH 47 55 ATOM 55 C LIG 1 13.600 -0.314 -0.402 0.00 0.00 +0.163 C ATOM 56 C LIG 1 13.978 0.805 -1.385 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.182 1.319 -2.169 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 15.314 1.134 -1.437 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.567 1.841 -2.114 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 16.356 0.529 -0.780 0.00 0.00 +0.219 C ATOM 61 O LIG 1 17.520 0.812 -1.047 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.998 -0.559 0.205 0.00 0.00 +0.098 C ATOM 63 C LIG 1 14.595 -0.367 0.757 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 7