REMARK Name = BDB004318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.877 0.159 -1.141 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -3.139 1.377 -0.765 0.00 0.00 +0.106 C ATOM 3 C LIG 1 -1.642 1.103 -0.887 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -1.216 -0.011 0.091 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -0.291 0.462 1.259 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.928 0.172 0.346 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.018 -0.828 -0.414 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -2.397 -0.859 0.584 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.388 -1.105 -0.552 0.00 0.00 +0.106 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -7.449 0.212 -2.158 0.00 0.00 +0.126 A ATOM 11 C LIG 1 -8.104 0.557 -0.957 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -7.330 0.738 0.204 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -5.946 0.613 0.163 0.00 0.00 +0.145 A ATOM 14 F LIG 1 -5.258 0.782 1.303 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -5.278 0.303 -1.029 0.00 0.00 +0.069 A ATOM 16 C LIG 1 -6.051 0.095 -2.181 0.00 0.00 +0.072 A BRANCH 11 17 ATOM 17 C LIG 1 -9.632 0.665 -0.900 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -10.314 -0.700 -0.615 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -11.806 -0.462 -0.354 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -12.078 0.441 0.720 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.377 1.614 0.680 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.898 2.649 1.460 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.276 3.890 1.467 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.140 4.118 0.701 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.612 3.076 -0.065 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.200 1.797 -0.054 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.654 -1.589 0.441 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.763 -1.353 1.819 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.122 -2.184 2.742 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.359 -3.263 2.303 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.235 -3.511 0.940 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.875 -2.682 0.018 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -11.823 4.874 2.237 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.281 5.675 2.150 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 11 17 BRANCH 10 36 ATOM 35 C LIG 1 -7.633 -0.324 -4.479 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -8.259 -0.002 -3.243 0.00 0.00 -0.495 OA ENDBRANCH 10 36 ENDBRANCH 1 15 BRANCH 6 37 ATOM 37 C LIG 1 2.168 -0.394 1.037 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 3.145 -0.926 0.070 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 4.254 -1.637 0.753 0.00 0.00 +0.110 C ATOM 40 C LIG 1 5.584 -0.849 0.860 0.00 0.00 +0.125 C ATOM 41 N LIG 1 6.050 -0.461 -0.483 0.00 0.00 -0.318 N ATOM 42 C LIG 1 7.410 -0.238 -0.635 0.00 0.00 +0.073 A ATOM 43 C LIG 1 8.296 -0.471 0.451 0.00 0.00 +0.147 A ATOM 44 O LIG 1 7.891 -0.976 1.666 0.00 0.00 -0.488 OA ATOM 45 C LIG 1 9.641 -0.175 0.325 0.00 0.00 +0.025 A ATOM 46 C LIG 1 10.746 -0.321 1.310 0.00 0.00 +0.148 C ATOM 47 N LIG 1 11.889 0.232 0.592 0.00 0.00 -0.281 N ATOM 48 C LIG 1 11.579 0.513 -0.731 0.00 0.00 +0.248 C ATOM 49 O LIG 1 12.325 0.852 -1.628 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 10.136 0.302 -0.880 0.00 0.00 +0.045 A ATOM 51 C LIG 1 9.336 0.497 -1.986 0.00 0.00 +0.015 A ATOM 52 C LIG 1 7.969 0.221 -1.851 0.00 0.00 +0.027 A ATOM 53 C LIG 1 5.027 -0.183 -1.495 0.00 0.00 +0.121 C ATOM 54 C LIG 1 6.658 -1.701 1.542 0.00 0.00 +0.252 C ATOM 55 C LIG 1 3.664 0.129 -0.833 0.00 0.00 +0.103 C BRANCH 47 56 ATOM 56 C LIG 1 13.247 0.106 1.109 0.00 0.00 +0.163 C ATOM 57 C LIG 1 13.907 -1.193 0.621 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.284 -2.232 0.408 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 15.281 -1.179 0.544 0.00 0.00 -0.255 N ATOM 60 H LIG 1 15.713 -2.044 0.251 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 16.137 -0.177 0.924 0.00 0.00 +0.219 C ATOM 62 O LIG 1 17.352 -0.354 0.933 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 15.507 1.105 1.415 0.00 0.00 +0.098 C ATOM 64 C LIG 1 14.132 1.314 0.801 0.00 0.00 +0.041 C ENDBRANCH 47 56 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 8