REMARK Name = BDB044904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.772 -2.191 -1.077 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.425 -0.395 -0.810 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.676 -0.645 -1.762 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.192 -0.871 -0.405 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.501 -0.337 0.462 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.946 0.925 -0.412 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.169 1.052 1.113 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.423 0.325 1.660 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.397 -1.199 1.502 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.686 -1.860 2.003 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.400 -1.078 3.103 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.414 -0.306 3.963 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.622 0.714 3.144 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.045 2.044 -1.006 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.784 1.732 -2.392 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.123 2.395 -2.675 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.566 3.503 -0.924 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -1.397 4.334 -1.124 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.670 5.260 -0.999 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.573 3.959 -2.001 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.796 3.895 -3.160 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.968 3.319 -2.005 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.712 3.537 -0.688 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 0.680 -2.294 -0.935 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.039 -2.041 -0.020 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.515 -2.174 -2.022 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.098 -2.169 -3.177 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.999 -2.081 -1.697 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.266 -0.843 -0.826 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 4.536 -0.107 -1.210 0.00 0.00 +0.214 C ATOM 31 N LIG 1 5.028 0.672 -0.187 0.00 0.00 -0.315 N ATOM 32 H LIG 1 4.404 0.913 0.582 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 5.045 -0.155 -2.324 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 6.131 1.587 -0.402 0.00 0.00 +0.110 C BRANCH 34 35 ATOM 35 C LIG 1 6.676 2.155 0.908 0.00 0.00 +0.074 C BRANCH 35 36 ATOM 36 C LIG 1 5.671 3.048 1.598 0.00 0.00 +0.043 A ATOM 37 N LIG 1 4.518 2.466 2.022 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 3.611 3.258 2.637 0.00 0.00 +0.111 A ATOM 39 C LIG 1 3.795 4.612 2.854 0.00 0.00 +0.020 A ATOM 40 C LIG 1 4.979 5.192 2.417 0.00 0.00 +0.003 A ATOM 41 C LIG 1 5.934 4.404 1.781 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 3.458 -3.395 -1.038 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 4.939 -3.476 -0.759 0.00 0.00 -0.047 A ATOM 44 C LIG 1 5.867 -3.457 -1.809 0.00 0.00 +0.003 A ATOM 45 C LIG 1 7.236 -3.532 -1.547 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.693 -3.635 -0.235 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.780 -3.661 0.817 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.410 -3.583 0.557 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 -1.508 -3.349 -0.397 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -1.133 -4.704 -0.916 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -0.901 -5.713 0.008 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -0.575 -6.822 -0.618 0.00 0.00 +0.156 A ATOM 53 S LIG 1 -0.547 -6.744 -2.329 0.00 0.00 -0.084 S ATOM 54 C LIG 1 -1.002 -5.092 -2.238 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21