REMARK Name = BDB044893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.992 -1.790 -0.794 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.783 -0.134 -0.452 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -3.359 -0.941 -0.699 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.437 -0.394 -0.313 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.623 0.419 0.135 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.439 0.962 0.260 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.421 1.698 -0.681 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.540 0.857 -1.336 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.758 0.656 -0.414 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -8.084 0.457 -1.158 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.877 -0.229 -2.502 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.986 0.605 -3.420 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.992 1.495 -2.664 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.028 0.461 1.606 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.002 -0.187 2.385 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.309 -0.167 3.315 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.687 1.561 2.483 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.100 0.944 3.716 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.800 0.297 3.512 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.751 2.730 2.835 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -3.349 4.906 4.016 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.388 3.820 3.721 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.622 4.451 3.071 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.480 -1.792 -0.712 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.860 -1.040 -0.136 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.255 -2.355 -1.692 0.00 0.00 +0.217 C ATOM 27 O LIG 1 0.749 -2.974 -2.632 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.769 -2.348 -1.480 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.263 -1.218 -0.561 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 4.761 -0.988 -0.658 0.00 0.00 +0.216 C ATOM 31 N LIG 1 5.516 -1.081 0.509 0.00 0.00 -0.304 N ATOM 32 C LIG 1 5.017 -1.598 1.775 0.00 0.00 +0.132 C ATOM 33 O LIG 1 5.255 -0.690 -1.746 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 6.914 -0.628 0.475 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 7.257 0.457 1.510 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 6.607 1.782 1.241 0.00 0.00 -0.021 A ATOM 37 C LIG 1 7.113 2.822 0.393 0.00 0.00 +0.003 A ATOM 38 C LIG 1 6.200 3.878 0.437 0.00 0.00 +0.047 A ATOM 39 C LIG 1 6.383 5.069 -0.281 0.00 0.00 +0.026 A ATOM 40 C LIG 1 7.537 5.184 -1.060 0.00 0.00 +0.002 A ATOM 41 C LIG 1 8.468 4.148 -1.124 0.00 0.00 +0.001 A ATOM 42 N LIG 1 5.181 3.496 1.276 0.00 0.00 -0.360 N ATOM 43 H LIG 1 4.376 4.064 1.495 0.00 0.00 +0.165 HD ATOM 44 C LIG 1 8.266 2.963 -0.405 0.00 0.00 +0.010 A ATOM 45 C LIG 1 5.423 2.245 1.777 0.00 0.00 +0.087 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 46 ATOM 46 C LIG 1 3.152 -3.752 -0.961 0.00 0.00 +0.048 C BRANCH 46 47 ATOM 47 C LIG 1 4.476 -4.279 -1.465 0.00 0.00 -0.047 A ATOM 48 C LIG 1 4.676 -4.504 -2.837 0.00 0.00 +0.003 A ATOM 49 C LIG 1 5.862 -5.062 -3.305 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.872 -5.399 -2.408 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.685 -5.192 -1.041 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.498 -4.632 -0.571 0.00 0.00 +0.003 A ENDBRANCH 46 47 ENDBRANCH 28 46 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 53 ATOM 53 C LIG 1 -1.547 -2.901 0.110 0.00 0.00 +0.087 C BRANCH 53 54 ATOM 54 C LIG 1 -2.932 -3.385 -0.214 0.00 0.00 +0.051 A ATOM 55 N LIG 1 -3.763 -2.640 -1.041 0.00 0.00 -0.252 NA ATOM 56 C LIG 1 -4.894 -3.293 -1.236 0.00 0.00 +0.156 A ATOM 57 S LIG 1 -5.086 -4.747 -0.350 0.00 0.00 -0.084 S ATOM 58 C LIG 1 -3.499 -4.557 0.265 0.00 0.00 +0.070 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 21