REMARK Name = BDB050925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.429 -2.469 -0.300 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.785 -1.515 -0.402 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.708 -1.851 -1.367 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.714 -2.810 -1.691 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.910 -0.524 0.321 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.938 -1.090 -1.599 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.278 -1.026 -3.108 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.037 -2.196 -3.776 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.212 -3.475 -3.933 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.028 -4.623 -4.538 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.193 -4.162 -5.412 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.866 -2.866 -6.134 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.550 -1.729 -5.162 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.121 -1.583 -0.715 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -4.184 -3.019 -0.766 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -5.007 -3.288 -0.322 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.028 -1.155 0.750 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -4.112 0.349 0.872 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -2.961 0.941 1.337 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -2.106 0.403 1.165 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.122 0.968 0.546 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.790 2.381 1.329 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 -3.695 3.085 2.343 0.00 0.00 +0.030 C BRANCH 23 24 ATOM 24 C LIG 1 -3.308 4.543 2.559 0.00 0.00 +0.122 C BRANCH 24 25 ATOM 25 C LIG 1 -3.336 5.332 1.277 0.00 0.00 +0.305 C ATOM 26 O LIG 1 -2.337 5.582 0.617 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.577 5.704 0.897 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -5.291 5.409 1.497 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 1.438 -1.879 0.582 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.180 -1.774 1.556 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.295 -0.915 0.085 0.00 0.00 +0.234 C ATOM 32 O LIG 1 2.395 -0.670 -1.120 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 3.144 -0.161 1.131 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 4.111 0.647 0.375 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.969 0.689 -0.633 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 5.272 1.106 0.941 0.00 0.00 +0.214 C ATOM 37 O LIG 1 5.568 0.912 2.115 0.00 0.00 -0.276 OA BRANCH 36 38 ATOM 38 C LIG 1 6.115 1.967 0.025 0.00 0.00 +0.105 C BRANCH 38 39 ATOM 39 C LIG 1 5.782 3.446 0.272 0.00 0.00 +0.051 C ATOM 40 C LIG 1 6.194 4.303 -0.905 0.00 0.00 -0.017 A ATOM 41 C LIG 1 7.378 5.024 -0.732 0.00 0.00 +0.092 A ATOM 42 C LIG 1 7.910 5.862 -1.694 0.00 0.00 +0.027 A ATOM 43 C LIG 1 7.229 5.958 -2.906 0.00 0.00 +0.002 A ATOM 44 C LIG 1 6.043 5.234 -3.114 0.00 0.00 +0.000 A ATOM 45 S LIG 1 8.029 4.785 0.874 0.00 0.00 -0.002 S ATOM 46 O LIG 1 8.203 6.081 1.495 0.00 0.00 -0.169 OA ATOM 47 O LIG 1 9.087 3.802 0.776 0.00 0.00 -0.169 OA ATOM 48 C LIG 1 5.519 4.405 -2.114 0.00 0.00 +0.006 A ATOM 49 C LIG 1 6.530 4.014 1.500 0.00 0.00 +0.180 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 50 ATOM 50 C LIG 1 2.280 0.750 2.024 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 1.697 0.084 3.252 0.00 0.00 -0.045 A ATOM 52 C LIG 1 2.518 -0.579 4.174 0.00 0.00 +0.004 A ATOM 53 C LIG 1 1.972 -1.163 5.318 0.00 0.00 +0.000 A ATOM 54 C LIG 1 0.604 -1.073 5.565 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -0.219 -0.394 4.669 0.00 0.00 +0.000 A ATOM 56 C LIG 1 0.325 0.182 3.521 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 33 50 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 0.067 -3.910 0.105 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 58 C LIG 1 -0.641 -3.487 2.538 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -1.005 -4.116 1.196 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -1.262 -5.614 1.386 0.00 0.00 +0.007 C ENDBRANCH 57 59 ENDBRANCH 1 57 TORSDOF 22