REMARK Name = BDB062799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.957 1.802 0.810 0.00 0.00 -0.194 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -6.101 0.872 0.649 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -5.227 0.274 -0.296 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.839 0.575 -0.236 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.985 0.011 -1.213 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -3.464 -0.839 -2.209 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.812 -1.154 -2.251 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.357 1.417 0.800 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -4.241 1.989 1.722 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.680 -0.606 -1.307 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -5.600 1.703 1.658 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 -7.534 0.609 0.581 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 -8.030 -0.517 1.799 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -7.157 -1.671 1.743 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -8.227 0.214 3.034 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -12.102 -1.984 0.327 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -12.024 -0.987 1.306 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -10.788 -0.532 1.766 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -9.620 -1.065 1.221 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -9.683 -2.076 0.257 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.926 -2.530 -0.193 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -13.517 -3.381 -0.980 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -13.376 -2.334 -0.027 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -8.372 1.854 0.507 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -9.562 1.711 -0.419 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -10.634 2.274 -0.225 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -9.356 0.967 -1.546 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -8.552 0.360 -1.615 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -10.159 0.784 -2.134 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 30 ATOM 30 S LIG 1 -1.150 1.587 2.307 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -1.740 0.483 3.033 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -1.023 2.905 2.905 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 0.476 1.043 1.844 0.00 0.00 +0.109 A ATOM 34 C LIG 1 0.617 -0.010 0.940 0.00 0.00 +0.030 A ATOM 35 C LIG 1 1.898 -0.414 0.552 0.00 0.00 +0.025 A ATOM 36 C LIG 1 3.039 0.220 1.069 0.00 0.00 +0.033 A ATOM 37 C LIG 1 2.878 1.252 1.996 0.00 0.00 +0.025 A ATOM 38 C LIG 1 1.601 1.664 2.389 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 4.291 -0.234 0.605 0.00 0.00 -0.285 N ATOM 40 H LIG 1 4.266 -0.986 -0.073 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 5.546 0.242 0.954 0.00 0.00 +0.218 C ATOM 42 O LIG 1 5.786 1.143 1.749 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 6.644 -0.480 0.192 0.00 0.00 +0.111 C BRANCH 43 44 ATOM 44 C LIG 1 8.031 -0.051 0.671 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 N LIG 1 9.108 -0.765 -0.033 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 10.407 -0.560 0.625 0.00 0.00 +0.100 C ATOM 47 C LIG 1 11.551 -1.373 -0.041 0.00 0.00 +0.100 C ATOM 48 N LIG 1 11.436 -1.530 -1.502 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 10.617 -0.467 -2.088 0.00 0.00 +0.100 C ATOM 50 C LIG 1 9.196 -0.398 -1.463 0.00 0.00 +0.100 C BRANCH 48 51 ATOM 51 C LIG 1 12.689 -1.799 -2.221 0.00 0.00 +0.051 C ATOM 52 C LIG 1 13.687 -0.634 -2.249 0.00 0.00 +0.024 C ATOM 53 C LIG 1 13.375 -3.066 -1.693 0.00 0.00 +0.024 C ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 54 ATOM 54 C LIG 1 -1.695 3.083 0.093 0.00 0.00 +0.227 C BRANCH 54 55 ATOM 55 C LIG 1 -0.234 3.365 -0.177 0.00 0.00 +0.230 C ATOM 56 O LIG 1 0.404 2.820 -1.073 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 0.358 4.272 0.657 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -0.014 4.405 1.596 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 1.364 4.359 0.561 0.00 0.00 +0.145 HD ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 16