REMARK Name = BDB064770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 -1.087 0.311 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.084 -1.937 0.857 0.00 0.00 +0.051 C ATOM 3 C LIG 1 0.872 -0.749 0.530 0.00 0.00 -0.020 C ATOM 4 C LIG 1 1.899 -0.419 1.621 0.00 0.00 +0.026 C ATOM 5 C LIG 1 3.248 -1.055 1.300 0.00 0.00 +0.108 C ATOM 6 N LIG 1 3.775 -0.593 0.012 0.00 0.00 -0.297 N ATOM 7 C LIG 1 5.130 -0.522 -0.308 0.00 0.00 +0.249 C ATOM 8 O LIG 1 5.561 0.035 -1.318 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.806 -0.075 -0.954 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.497 -0.856 -0.877 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -0.395 0.155 0.618 0.00 0.00 +0.051 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 6.125 -1.105 0.612 0.00 0.00 +0.072 A ATOM 13 C LIG 1 6.119 -2.461 0.922 0.00 0.00 +0.135 A ATOM 14 F LIG 1 5.188 -3.284 0.413 0.00 0.00 -0.205 F ATOM 15 C LIG 1 7.088 -2.993 1.770 0.00 0.00 +0.039 A ATOM 16 C LIG 1 8.088 -2.165 2.292 0.00 0.00 +0.007 A ATOM 17 C LIG 1 8.140 -0.803 1.950 0.00 0.00 -0.041 A ATOM 18 C LIG 1 7.138 -0.277 1.117 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 9.238 0.077 2.511 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 9.793 1.094 1.517 0.00 0.00 +0.074 A ATOM 21 C LIG 1 10.658 0.645 0.393 0.00 0.00 +0.011 A ATOM 22 C LIG 1 11.092 1.624 -0.506 0.00 0.00 +0.050 A ATOM 23 C LIG 1 11.892 1.284 -1.603 0.00 0.00 +0.014 A ATOM 24 C LIG 1 12.258 -0.048 -1.804 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.831 -1.034 -0.906 0.00 0.00 +0.001 A ATOM 26 C LIG 1 10.699 3.027 -0.292 0.00 0.00 +0.272 A ATOM 27 O LIG 1 11.061 3.919 -1.058 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 9.919 3.272 0.812 0.00 0.00 -0.242 N ATOM 29 H LIG 1 9.616 4.228 0.956 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 11.036 -0.690 0.193 0.00 0.00 +0.010 A ATOM 31 N LIG 1 9.456 2.338 1.693 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 12 BRANCH 1 32 ATOM 32 O LIG 1 -2.502 -1.261 1.021 0.00 0.00 -0.467 OA BRANCH 32 35 ATOM 33 C LIG 1 -5.311 0.681 -0.311 0.00 0.00 +0.191 A ATOM 34 S LIG 1 -4.886 -0.964 -0.144 0.00 0.00 +0.007 S ATOM 35 C LIG 1 -3.423 -0.420 0.562 0.00 0.00 +0.279 A ATOM 36 N LIG 1 -3.303 0.887 0.638 0.00 0.00 -0.102 NA ATOM 37 N LIG 1 -4.428 1.536 0.155 0.00 0.00 -0.122 NA BRANCH 33 39 ATOM 38 C LIG 1 -7.091 2.133 -1.009 0.00 0.00 +0.252 C ATOM 39 N LIG 1 -6.527 0.888 -0.897 0.00 0.00 -0.259 N ATOM 40 H LIG 1 -7.018 0.066 -1.236 0.00 0.00 +0.157 HD ATOM 41 O LIG 1 -6.611 3.203 -0.663 0.00 0.00 -0.270 OA BRANCH 38 43 ATOM 42 C LIG 1 -9.502 1.350 -1.313 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -8.406 2.147 -1.683 0.00 0.00 +0.063 A ATOM 44 C LIG 1 -8.546 3.021 -2.753 0.00 0.00 +0.124 A ATOM 45 N LIG 1 -9.667 3.116 -3.508 0.00 0.00 -0.259 NA ATOM 46 C LIG 1 -10.712 2.325 -3.173 0.00 0.00 +0.039 A ATOM 47 C LIG 1 -11.945 2.419 -4.022 0.00 0.00 +0.065 C ATOM 48 C LIG 1 -10.667 1.444 -2.095 0.00 0.00 +0.032 A BRANCH 42 50 ATOM 49 C LIG 1 -9.109 -0.876 -0.170 0.00 0.00 +0.128 A ATOM 50 C LIG 1 -9.517 0.478 -0.122 0.00 0.00 +0.027 A ATOM 51 C LIG 1 -9.987 0.999 1.097 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -10.046 0.192 2.228 0.00 0.00 +0.124 A ATOM 53 F LIG 1 -10.516 0.697 3.372 0.00 0.00 -0.205 F ATOM 54 C LIG 1 -9.639 -1.134 2.185 0.00 0.00 +0.042 A ATOM 55 C LIG 1 -9.165 -1.672 0.986 0.00 0.00 +0.049 A BRANCH 49 57 ATOM 56 C LIG 1 -8.499 -2.716 -1.569 0.00 0.00 +0.277 C ATOM 57 O LIG 1 -8.609 -1.306 -1.383 0.00 0.00 -0.494 OA ENDBRANCH 49 57 ENDBRANCH 42 50 ENDBRANCH 38 43 ENDBRANCH 33 39 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 9