REMARK Name = BDB044894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.344 0.214 0.524 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.563 0.093 -0.559 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.824 -0.452 0.267 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.341 0.724 -0.535 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.056 1.641 -1.309 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.622 0.488 -1.484 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.550 -0.697 -1.829 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.980 -1.695 -2.870 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.054 -2.732 -3.261 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.312 -3.765 -2.163 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.026 -4.445 -1.700 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.948 -3.436 -1.316 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.702 -2.436 -2.443 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.383 1.744 -0.951 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.878 2.504 -2.064 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.098 2.810 -2.562 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.558 1.450 0.021 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.166 0.534 1.042 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.365 0.893 1.473 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.080 2.748 0.672 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.980 4.016 1.723 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.489 2.628 1.295 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.546 1.682 2.495 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 0.979 0.626 0.044 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.999 1.318 -0.700 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.137 0.066 0.527 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.122 -0.779 1.415 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.402 0.576 -0.159 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.656 0.275 0.672 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 4.899 1.389 1.677 0.00 0.00 +0.216 C ATOM 31 N LIG 1 5.437 2.593 1.226 0.00 0.00 -0.304 N ATOM 32 C LIG 1 5.588 3.659 2.206 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.567 1.233 2.855 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 6.153 2.771 -0.048 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 C LIG 1 7.678 2.638 0.065 0.00 0.00 +0.074 C BRANCH 35 36 ATOM 36 C LIG 1 8.135 1.208 0.170 0.00 0.00 +0.043 A ATOM 37 N LIG 1 8.301 0.540 -1.000 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 8.694 -0.752 -0.923 0.00 0.00 +0.111 A ATOM 39 C LIG 1 8.915 -1.422 0.268 0.00 0.00 +0.020 A ATOM 40 C LIG 1 8.728 -0.726 1.457 0.00 0.00 +0.003 A ATOM 41 C LIG 1 8.337 0.610 1.412 0.00 0.00 +0.023 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 3.490 0.037 -1.603 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 3.880 -1.416 -1.756 0.00 0.00 -0.047 A ATOM 44 C LIG 1 5.158 -1.757 -2.225 0.00 0.00 +0.003 A ATOM 45 C LIG 1 5.529 -3.095 -2.376 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.628 -4.108 -2.056 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.354 -3.784 -1.593 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.981 -2.446 -1.446 0.00 0.00 +0.003 A ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 -0.658 0.810 1.902 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -1.614 -0.011 2.713 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -2.708 -0.593 2.089 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -3.405 -1.284 2.971 0.00 0.00 +0.156 A ATOM 53 S LIG 1 -2.833 -1.241 4.585 0.00 0.00 -0.084 S ATOM 54 C LIG 1 -1.542 -0.236 4.078 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21