REMARK Name = BDB008309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.720 -1.777 0.128 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.910 -1.097 1.156 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.520 -1.735 1.236 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.784 -1.775 -0.127 0.00 0.00 -0.024 C ATOM 5 C LIG 1 0.505 -2.623 -0.023 0.00 0.00 +0.026 C ATOM 6 C LIG 1 1.591 -1.975 0.833 0.00 0.00 +0.108 C ATOM 7 N LIG 1 1.878 -0.600 0.427 0.00 0.00 -0.300 N ATOM 8 C LIG 1 3.098 0.036 0.716 0.00 0.00 +0.230 C ATOM 9 O LIG 1 3.201 1.264 0.665 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 0.721 0.273 0.243 0.00 0.00 +0.108 C ATOM 11 C LIG 1 -0.369 -0.366 -0.615 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -1.733 -2.441 -1.154 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.113 -1.783 -1.211 0.00 0.00 +0.105 C ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 -7.909 -1.015 0.474 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -7.202 -0.647 -0.668 0.00 0.00 +0.133 A ATOM 16 F LIG 1 -7.820 -0.037 -1.688 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.830 -0.888 -0.803 0.00 0.00 +0.062 A ATOM 18 C LIG 1 -5.094 -1.499 0.218 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.802 -1.861 1.371 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -7.171 -1.614 1.494 0.00 0.00 +0.133 A ATOM 21 F LIG 1 -7.770 -1.954 2.643 0.00 0.00 -0.205 F BRANCH 14 23 ATOM 22 N LIG 1 -10.308 -1.455 -0.289 0.00 0.00 -0.168 NA ATOM 23 C LIG 1 -9.387 -0.763 0.662 0.00 0.00 +0.161 C ATOM 24 C LIG 1 -9.713 0.708 0.652 0.00 0.00 +0.044 A ATOM 25 N LIG 1 -9.152 1.640 1.486 0.00 0.00 -0.356 N ATOM 26 H LIG 1 -8.464 1.453 2.202 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 -9.659 2.890 1.202 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -10.595 2.739 0.175 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -11.275 3.880 -0.293 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -10.993 5.128 0.273 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -10.052 5.250 1.293 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -9.368 4.132 1.779 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -10.626 1.358 -0.153 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -11.450 0.611 -1.138 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -10.769 -0.719 -1.500 0.00 0.00 +0.115 C BRANCH 22 37 ATOM 36 C LIG 1 -9.141 -3.625 -1.418 0.00 0.00 +0.215 C ATOM 37 S LIG 1 -10.406 -3.125 -0.268 0.00 0.00 +0.030 S ATOM 38 O LIG 1 -11.678 -3.500 -0.851 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 -10.025 -3.596 1.046 0.00 0.00 -0.158 OA ENDBRANCH 22 37 ENDBRANCH 14 23 ENDBRANCH 1 18 BRANCH 8 40 ATOM 40 C LIG 1 4.293 -0.885 1.050 0.00 0.00 +0.181 C BRANCH 40 41 ATOM 41 N LIG 1 5.539 -0.149 1.318 0.00 0.00 -0.286 NA ATOM 42 C LIG 1 6.638 -1.044 1.736 0.00 0.00 +0.120 C ATOM 43 C LIG 1 7.878 -0.422 1.172 0.00 0.00 -0.028 A ATOM 44 C LIG 1 7.511 0.569 0.240 0.00 0.00 -0.028 A ATOM 45 C LIG 1 8.455 1.303 -0.466 0.00 0.00 +0.019 A ATOM 46 C LIG 1 9.774 0.996 -0.185 0.00 0.00 +0.050 A ATOM 47 C LIG 1 11.007 1.564 -0.726 0.00 0.00 +0.255 C ATOM 48 O LIG 1 11.043 2.477 -1.529 0.00 0.00 -0.270 OA ATOM 49 N LIG 1 12.043 0.885 -0.146 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.596 -0.029 0.770 0.00 0.00 +0.255 C ATOM 51 O LIG 1 12.242 -0.771 1.486 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 10.136 0.018 0.736 0.00 0.00 +0.050 A ATOM 53 C LIG 1 9.205 -0.724 1.441 0.00 0.00 +0.019 A ATOM 54 C LIG 1 6.016 0.644 0.162 0.00 0.00 +0.120 C BRANCH 49 55 ATOM 55 C LIG 1 13.450 1.220 -0.301 0.00 0.00 +0.171 C ATOM 56 C LIG 1 13.754 2.505 0.477 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.082 2.908 1.424 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.896 3.176 0.098 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.104 4.018 0.617 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.704 2.922 -0.982 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.660 3.646 -1.244 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.392 1.678 -1.782 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.904 1.361 -1.752 0.00 0.00 +0.041 C ENDBRANCH 49 55 ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 6