REMARK Name = BDB004346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.553 -0.676 -0.683 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.081 -0.537 0.782 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.147 0.363 0.899 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -2.334 -0.229 0.122 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.473 -0.837 0.987 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.389 -0.136 0.135 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.405 0.833 -0.251 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.908 -1.135 -1.051 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.629 -0.592 -1.674 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.769 0.065 0.312 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.444 1.069 -0.393 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.825 1.250 -0.256 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.577 0.426 0.593 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.899 -0.576 1.304 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.519 -0.756 1.158 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -10.093 0.560 0.744 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.929 -0.223 -0.304 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.988 0.584 -1.604 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.639 1.847 -1.427 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.284 2.548 -0.306 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.721 3.873 -0.261 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.421 4.663 0.842 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.692 4.152 1.908 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.263 2.824 1.870 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.561 2.006 0.765 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.542 -1.683 -0.472 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.565 -2.101 -1.389 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.225 -3.450 -1.502 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.854 -4.401 -0.703 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.821 -4.003 0.216 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -11.160 -2.654 0.333 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.866 5.953 0.840 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.622 6.368 1.683 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.614 0.382 -1.067 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.681 -0.734 0.207 0.00 0.00 -0.281 N ATOM 36 C LIG 1 11.152 -0.622 1.486 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.734 -0.683 2.552 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.713 -0.379 1.331 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.733 -0.249 2.309 0.00 0.00 +0.014 A ATOM 40 C LIG 1 7.417 -0.016 1.894 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.146 0.085 0.526 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.841 0.276 -0.184 0.00 0.00 +0.036 C ATOM 43 C LIG 1 4.961 1.395 0.381 0.00 0.00 +0.030 C ATOM 44 C LIG 1 3.641 1.499 -0.383 0.00 0.00 +0.085 C ATOM 45 N LIG 1 2.895 0.232 -0.345 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 3.687 -0.878 -0.904 0.00 0.00 +0.085 C ATOM 47 C LIG 1 5.041 -1.037 -0.205 0.00 0.00 +0.030 C ATOM 48 C LIG 1 6.412 0.642 -1.578 0.00 0.00 +0.240 C ATOM 49 O LIG 1 7.736 0.070 -1.713 0.00 0.00 -0.490 OA ATOM 50 C LIG 1 8.160 -0.041 -0.421 0.00 0.00 +0.130 A ATOM 51 C LIG 1 9.447 -0.278 -0.031 0.00 0.00 +0.024 A ATOM 52 C LIG 1 10.693 -0.424 -0.820 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 17.134 -0.122 0.639 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.933 -0.321 0.485 0.00 0.00 +0.219 C ATOM 55 N LIG 1 15.047 0.726 0.420 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.442 1.649 0.548 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.704 0.680 0.133 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.069 1.719 -0.040 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 13.109 -0.721 -0.089 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.905 -1.775 0.680 0.00 0.00 +0.041 C ATOM 61 C LIG 1 15.366 -1.704 0.266 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7