REMARK Name = BDB044868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.175 0.303 -1.782 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.766 -0.496 -0.851 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.030 -0.756 -1.333 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.421 -0.115 -2.016 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.380 -0.910 0.245 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.020 -1.453 -0.511 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 4.049 -2.183 -1.399 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.458 -3.255 -2.352 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.665 -4.356 -1.637 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.538 -5.225 -0.731 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.918 -5.520 -1.322 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.963 -5.305 -2.828 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.580 -3.875 -3.220 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.686 -0.503 0.535 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 4.354 -1.289 1.530 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.662 -1.766 2.023 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.685 0.514 -0.069 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 4.054 1.278 -1.102 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 3.553 1.984 -0.645 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.256 1.462 0.999 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 6.304 2.412 0.409 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 6.853 3.350 1.454 0.00 0.00 +0.041 A ATOM 23 N LIG 1 6.342 4.604 1.484 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 6.811 5.440 2.437 0.00 0.00 +0.111 A ATOM 25 C LIG 1 7.773 5.090 3.368 0.00 0.00 +0.020 A ATOM 26 C LIG 1 8.288 3.800 3.322 0.00 0.00 +0.003 A ATOM 27 C LIG 1 7.824 2.915 2.354 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 -2.639 0.520 -1.785 0.00 0.00 +0.219 C ATOM 29 N LIG 1 -1.460 0.456 -1.090 0.00 0.00 -0.303 N ATOM 30 H LIG 1 -1.450 0.247 -0.095 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -2.667 0.739 -2.994 0.00 0.00 -0.275 OA BRANCH 28 32 ATOM 32 C LIG 1 -3.928 0.345 -0.987 0.00 0.00 +0.100 C BRANCH 32 33 ATOM 33 C LIG 1 -4.396 1.682 -0.384 0.00 0.00 +0.049 C BRANCH 33 34 ATOM 34 C LIG 1 -3.588 2.264 0.750 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -2.545 3.160 0.487 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -1.808 3.716 1.533 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.098 3.380 2.851 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.142 2.502 3.128 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.889 1.955 2.085 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.834 -0.835 -0.019 0.00 0.00 +0.179 C BRANCH 40 41 ATOM 41 S LIG 1 -5.230 -1.953 -0.029 0.00 0.00 -0.027 S ATOM 42 O LIG 1 -4.878 -3.012 0.903 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 -5.543 -2.286 -1.404 0.00 0.00 -0.174 OA BRANCH 41 47 ATOM 44 C LIG 1 -9.651 -1.275 0.424 0.00 0.00 +0.051 C ATOM 45 C LIG 1 -8.706 -1.060 -0.771 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -7.454 -0.286 -0.361 0.00 0.00 +0.027 C ATOM 47 C LIG 1 -6.624 -1.042 0.692 0.00 0.00 +0.131 C ATOM 48 C LIG 1 -7.492 -1.995 1.540 0.00 0.00 +0.027 C ATOM 49 C LIG 1 -8.892 -1.431 1.752 0.00 0.00 +0.020 C BRANCH 44 50 ATOM 50 N LIG 1 -10.497 -2.442 0.178 0.00 0.00 -0.327 NA ATOM 51 H LIG 1 -10.967 -2.346 -0.722 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 -9.925 -3.284 0.107 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 0.386 1.635 -2.300 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 0.972 2.558 -1.281 0.00 0.00 +0.038 A ATOM 55 N LIG 1 1.627 3.714 -1.647 0.00 0.00 -0.348 N ATOM 56 H LIG 1 1.756 4.062 -2.588 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 2.119 4.291 -0.513 0.00 0.00 +0.196 A ATOM 58 N LIG 1 1.801 3.595 0.551 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 1.053 2.543 0.095 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 21