REMARK Name = BDB044860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.265 -0.900 -2.508 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.158 -0.933 -1.252 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.508 -0.975 -1.508 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.825 -0.583 -2.390 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.695 -1.004 -0.113 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.555 -1.105 -0.487 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.482 -2.476 0.226 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.583 -3.698 -0.718 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.374 -5.012 0.067 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.692 -5.606 0.551 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.635 -5.934 -0.609 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.362 -5.107 -1.868 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.905 -3.698 -1.512 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.602 0.071 0.535 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.552 -0.016 1.509 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.752 -0.360 1.055 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.587 1.479 -0.112 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.306 1.467 -1.352 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.245 2.363 -1.734 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.216 2.565 0.782 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -3.553 2.724 2.149 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 -4.132 3.894 2.907 0.00 0.00 +0.041 A ATOM 23 N LIG 1 -5.303 3.688 3.557 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -5.818 4.723 4.255 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -5.224 5.970 4.330 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.030 6.172 3.647 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -3.472 5.120 2.927 0.00 0.00 +0.023 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.142 1.067 -2.050 0.00 0.00 +0.219 C ATOM 29 N LIG 1 1.027 -0.296 -2.201 0.00 0.00 -0.303 N ATOM 30 H LIG 1 1.719 -0.880 -1.743 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 0.206 1.832 -2.260 0.00 0.00 -0.275 OA BRANCH 28 32 ATOM 32 C LIG 1 2.502 1.529 -1.550 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 2.569 1.331 -0.020 0.00 0.00 +0.049 C BRANCH 33 34 ATOM 34 C LIG 1 2.934 -0.052 0.474 0.00 0.00 -0.047 A ATOM 35 C LIG 1 2.282 -0.567 1.607 0.00 0.00 +0.003 A ATOM 36 C LIG 1 2.639 -1.808 2.136 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.659 -2.550 1.544 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.322 -2.049 0.425 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.973 -0.803 -0.098 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 2.712 3.001 -1.923 0.00 0.00 +0.198 C BRANCH 40 41 ATOM 41 S LIG 1 4.402 3.324 -2.442 0.00 0.00 +0.033 S ATOM 42 O LIG 1 4.558 4.741 -2.688 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 4.741 2.351 -3.460 0.00 0.00 -0.158 OA BRANCH 41 47 ATOM 44 C LIG 1 6.667 2.195 1.202 0.00 0.00 +0.053 C ATOM 45 C LIG 1 5.736 3.405 1.347 0.00 0.00 +0.035 C ATOM 46 C LIG 1 5.329 4.005 -0.000 0.00 0.00 +0.110 C ATOM 47 N LIG 1 5.295 2.947 -1.041 0.00 0.00 -0.181 NA ATOM 48 C LIG 1 6.643 2.363 -1.314 0.00 0.00 +0.110 C ATOM 49 C LIG 1 7.520 2.323 -0.058 0.00 0.00 +0.035 C BRANCH 44 50 ATOM 50 N LIG 1 7.491 2.062 2.408 0.00 0.00 -0.327 NA ATOM 51 H LIG 1 8.238 2.756 2.409 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 7.957 1.153 2.403 0.00 0.00 +0.118 HD ENDBRANCH 44 50 ENDBRANCH 41 47 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -0.133 -2.321 -3.090 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 0.656 -3.315 -2.290 0.00 0.00 +0.038 A ATOM 55 N LIG 1 0.740 -3.355 -0.918 0.00 0.00 -0.348 N ATOM 56 H LIG 1 0.335 -2.704 -0.252 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 1.521 -4.423 -0.581 0.00 0.00 +0.196 A ATOM 58 N LIG 1 1.950 -5.061 -1.645 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 1.416 -4.391 -2.709 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 21