REMARK Name = BDB033921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.489 0.935 0.042 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.527 -0.163 0.416 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.688 0.297 0.999 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.884 1.291 0.975 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.352 -1.352 0.149 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.810 -0.601 1.290 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.695 -0.681 0.023 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.049 -1.223 -1.068 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.111 -1.599 -0.934 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.861 -0.296 -0.018 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.722 -1.476 -2.331 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -2.731 -1.400 -3.463 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -2.270 -2.561 -4.092 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -1.365 -2.478 -5.149 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -0.901 -1.235 -5.582 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.348 -0.072 -4.959 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -2.688 -3.822 -3.760 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -3.371 -3.928 -2.509 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -2.257 -0.152 -3.904 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -4.413 -2.838 -2.326 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.575 -0.095 2.521 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.511 -1.163 3.099 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C LIG 1 -5.361 -0.660 4.274 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -4.526 -0.299 5.513 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 N LIG 1 -5.271 0.087 6.720 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 -6.051 -1.010 7.284 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -6.100 1.272 6.522 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.592 0.277 1.138 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.813 0.325 0.002 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.936 -0.420 -0.678 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.315 0.889 2.170 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.829 -0.629 1.032 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 6.101 -0.066 1.869 0.00 0.00 +0.213 C ATOM 34 N LIG 1 4.754 -0.221 2.093 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.335 0.229 2.903 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.643 -0.350 0.807 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 8.323 0.665 2.812 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.840 0.477 3.076 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 3.393 -2.090 1.189 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 4.291 -3.007 0.422 0.00 0.00 +0.082 A ATOM 41 S LIG 1 5.506 -3.918 1.220 0.00 0.00 -0.072 S ATOM 42 C LIG 1 5.977 -4.606 -0.287 0.00 0.00 +0.041 A ATOM 43 C LIG 1 5.157 -4.093 -1.295 0.00 0.00 +0.079 A ATOM 44 C LIG 1 5.362 -4.525 -2.622 0.00 0.00 +0.030 A ATOM 45 C LIG 1 6.373 -5.451 -2.904 0.00 0.00 +0.022 A ATOM 46 C LIG 1 7.174 -5.944 -1.880 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 8.412 -7.086 -2.248 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 6.996 -5.536 -0.556 0.00 0.00 +0.037 A ATOM 49 N LIG 1 4.194 -3.190 -0.877 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.111 1.520 -1.326 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 0.908 2.789 -1.703 0.00 0.00 -0.009 C ATOM 52 C LIG 1 0.614 3.938 -0.719 0.00 0.00 +0.004 C ATOM 53 C LIG 1 0.688 5.305 -1.390 0.00 0.00 +0.005 C ATOM 54 C LIG 1 -0.379 5.444 -2.494 0.00 0.00 +0.003 C ATOM 55 C LIG 1 -0.573 4.130 -3.284 0.00 0.00 +0.005 C ATOM 56 C LIG 1 0.628 3.197 -3.163 0.00 0.00 +0.004 C BRANCH 54 57 ATOM 57 C LIG 1 -0.030 6.641 -3.398 0.00 0.00 +0.081 C BRANCH 57 58 ATOM 58 N LIG 1 -1.109 6.946 -4.332 0.00 0.00 -0.330 NA ATOM 59 H LIG 1 -1.959 7.170 -3.814 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 -0.870 7.787 -4.858 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19