REMARK Name = BDB062789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.294 0.371 1.979 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -3.090 -0.365 1.846 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.872 0.328 1.605 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.681 -0.419 1.478 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.664 -1.807 1.601 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.844 -2.486 1.847 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.903 1.737 1.470 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -3.101 2.441 1.579 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.039 -1.775 1.968 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -4.294 1.761 1.810 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -5.565 -0.342 2.137 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -6.304 -0.651 0.598 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -5.338 -1.266 -0.290 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -7.023 0.545 0.205 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -9.370 -3.928 1.498 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -8.003 -4.196 1.598 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -7.069 -3.192 1.325 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -7.505 -1.910 0.977 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -8.870 -1.629 0.883 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -9.794 -2.640 1.150 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -9.995 -6.189 1.888 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -10.375 -4.829 1.716 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -6.528 0.238 3.129 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -5.976 0.349 4.538 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -6.304 1.260 5.298 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -5.187 -0.679 4.973 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -4.756 -0.563 5.883 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -4.682 -1.229 4.290 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 -0.680 2.458 1.212 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 -0.437 3.010 -0.365 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -0.499 4.459 -0.354 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -1.259 2.257 -1.290 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 1.255 2.565 -0.714 0.00 0.00 +0.109 A ATOM 34 C LIG 1 2.277 3.497 -0.520 0.00 0.00 +0.030 A ATOM 35 C LIG 1 3.568 3.204 -0.964 0.00 0.00 +0.025 A ATOM 36 C LIG 1 3.854 1.993 -1.617 0.00 0.00 +0.034 A ATOM 37 C LIG 1 2.828 1.059 -1.776 0.00 0.00 +0.025 A ATOM 38 C LIG 1 1.530 1.343 -1.330 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 5.151 1.842 -2.149 0.00 0.00 -0.284 N ATOM 40 H LIG 1 5.803 2.595 -1.949 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 5.611 0.831 -2.983 0.00 0.00 +0.231 C ATOM 42 O LIG 1 5.027 -0.225 -3.224 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 6.941 1.183 -3.673 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 N LIG 1 8.084 0.415 -3.134 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 9.354 0.906 -3.698 0.00 0.00 +0.085 C ATOM 46 C LIG 1 9.783 0.171 -4.966 0.00 0.00 +0.018 C ATOM 47 C LIG 1 9.979 -1.335 -4.708 0.00 0.00 -0.012 C ATOM 48 C LIG 1 11.458 -1.692 -4.572 0.00 0.00 +0.007 C ATOM 49 C LIG 1 9.207 -1.798 -3.462 0.00 0.00 +0.018 C ATOM 50 C LIG 1 7.889 -1.037 -3.334 0.00 0.00 +0.085 C ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 51 ATOM 51 C LIG 1 -0.005 3.105 2.355 0.00 0.00 +0.227 C BRANCH 51 52 ATOM 52 C LIG 1 -0.561 4.402 2.913 0.00 0.00 +0.230 C ATOM 53 O LIG 1 -0.352 4.765 4.073 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -1.253 5.232 2.081 0.00 0.00 -0.328 N ATOM 55 H LIG 1 -1.125 5.176 1.071 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -1.481 6.151 2.446 0.00 0.00 +0.145 HD ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 7 29 TORSDOF 14