REMARK Name = BDB043820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.064 0.786 0.651 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.499 0.488 0.870 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.396 0.954 1.768 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.389 0.229 0.102 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.448 -0.388 -0.963 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.834 -0.017 0.537 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -3.911 -1.516 0.924 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.146 -2.291 0.420 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.160 -3.726 0.997 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.513 -4.736 0.055 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.240 -4.808 -1.290 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.957 -3.511 -1.660 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.215 -2.293 -1.122 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.927 0.841 1.242 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -6.487 3.296 -0.318 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -7.304 3.057 0.759 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -8.039 3.860 1.306 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -7.167 1.757 1.161 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -6.157 1.110 0.352 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -5.926 2.071 -0.804 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -7.677 4.433 -2.163 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -6.567 4.499 -1.125 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.361 2.100 1.672 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -5.053 2.534 2.211 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 0.997 0.040 -0.023 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.754 -0.412 -0.901 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.244 -0.122 0.528 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.570 0.394 1.598 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.165 -1.089 -0.237 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 4.542 -0.794 0.167 0.00 0.00 -0.288 N ATOM 31 H LIG 1 4.635 -0.687 1.168 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 5.260 0.151 -0.518 0.00 0.00 +0.303 C ATOM 33 N LIG 1 6.520 0.411 -0.007 0.00 0.00 -0.286 N ATOM 34 C LIG 1 7.090 -0.206 1.184 0.00 0.00 +0.133 C ATOM 35 O LIG 1 4.810 0.726 -1.505 0.00 0.00 -0.253 OA BRANCH 33 36 ATOM 36 C LIG 1 7.263 1.537 -0.576 0.00 0.00 +0.137 C BRANCH 36 37 ATOM 37 C LIG 1 6.705 2.896 -0.145 0.00 0.00 +0.181 C BRANCH 37 38 ATOM 38 O LIG 1 7.763 3.855 -0.137 0.00 0.00 -0.353 OA BRANCH 38 39 ATOM 39 C LIG 1 7.276 5.172 0.092 0.00 0.00 +0.322 C BRANCH 39 40 ATOM 40 O LIG 1 8.255 5.979 0.746 0.00 0.00 -0.357 OA ATOM 41 C LIG 1 8.541 5.503 2.055 0.00 0.00 +0.196 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 2.759 -2.523 0.137 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 3.246 -3.554 -0.853 0.00 0.00 -0.045 A ATOM 44 C LIG 1 4.549 -4.062 -0.775 0.00 0.00 +0.007 A ATOM 45 C LIG 1 5.000 -5.016 -1.696 0.00 0.00 +0.046 A ATOM 46 C LIG 1 4.152 -5.475 -2.704 0.00 0.00 +0.120 A ATOM 47 C LIG 1 2.857 -4.963 -2.789 0.00 0.00 +0.046 A ATOM 48 C LIG 1 2.405 -4.007 -1.877 0.00 0.00 +0.007 A BRANCH 46 49 ATOM 49 O LIG 1 4.458 -6.410 -3.652 0.00 0.00 -0.495 OA ATOM 50 C LIG 1 5.774 -6.949 -3.623 0.00 0.00 +0.277 C ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 51 ATOM 51 C LIG 1 0.044 2.296 0.384 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 -0.494 3.120 1.507 0.00 0.00 +0.038 A ATOM 53 N LIG 1 -1.780 3.599 1.567 0.00 0.00 -0.348 N ATOM 54 H LIG 1 -2.534 3.417 0.914 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -1.901 4.308 2.730 0.00 0.00 +0.196 A ATOM 56 N LIG 1 -0.778 4.315 3.409 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 0.107 3.585 2.659 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 21