REMARK Name = BDB044887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.989 -0.488 -0.104 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.405 -0.349 -0.707 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.235 0.273 -0.349 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.241 1.237 -0.023 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.463 -1.559 -0.936 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.617 0.579 -0.888 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.806 -0.213 -0.563 0.00 0.00 -0.288 N ATOM 8 H LIG 1 3.830 -1.110 -1.034 0.00 0.00 +0.151 HD ATOM 9 C LIG 1 4.193 -0.318 0.750 0.00 0.00 +0.303 C ATOM 10 N LIG 1 5.252 -1.174 0.965 0.00 0.00 -0.283 N ATOM 11 C LIG 1 5.694 -1.423 2.336 0.00 0.00 +0.124 C ATOM 12 C LIG 1 6.332 -2.817 2.501 0.00 0.00 +0.103 C ATOM 13 N LIG 1 7.359 -3.174 1.500 0.00 0.00 -0.302 NA ATOM 14 C LIG 1 8.651 -3.468 2.112 0.00 0.00 +0.105 C ATOM 15 C LIG 1 7.484 -2.168 0.433 0.00 0.00 +0.103 C ATOM 16 C LIG 1 6.115 -1.704 -0.094 0.00 0.00 +0.124 C ATOM 17 O LIG 1 3.627 0.292 1.654 0.00 0.00 -0.253 OA ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 2.626 1.067 -2.344 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 5.631 4.090 -3.086 0.00 0.00 +0.120 A ATOM 20 C LIG 1 4.371 4.446 -2.599 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.396 3.474 -2.361 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.670 2.126 -2.610 0.00 0.00 -0.045 A ATOM 23 C LIG 1 4.936 1.771 -3.095 0.00 0.00 +0.007 A ATOM 24 C LIG 1 5.910 2.747 -3.333 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 7.775 4.830 -3.795 0.00 0.00 +0.277 C ATOM 26 O LIG 1 6.489 5.138 -3.275 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -2.195 0.467 -0.165 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -3.395 -0.151 -0.452 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -3.426 -1.159 -0.525 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -2.098 1.682 0.009 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.614 0.592 -0.750 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -5.616 0.582 0.436 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -5.941 -0.768 0.795 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -5.186 -1.114 1.304 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -5.136 1.351 1.702 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -4.564 2.612 1.360 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -3.649 2.442 1.048 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -6.338 1.597 2.639 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -6.019 1.957 4.107 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -5.119 3.180 4.260 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.443 0.763 4.870 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -5.255 0.186 -2.108 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -5.163 -1.249 -2.677 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -3.776 -1.572 -3.274 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -3.440 -3.064 -3.266 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.675 -3.911 -3.537 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -5.753 -3.709 -2.473 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -5.667 -2.357 -1.751 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 -0.964 -1.297 1.200 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -0.763 -0.454 2.417 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -1.872 0.151 2.989 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -1.488 0.885 4.012 0.00 0.00 +0.156 A ATOM 53 S LIG 1 0.185 0.866 4.377 0.00 0.00 -0.084 S ATOM 54 C LIG 1 0.438 -0.187 3.049 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18