REMARK Name = BDB062798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.906 -0.690 0.841 0.00 0.00 -0.194 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.349 -0.483 0.951 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -3.042 0.289 -0.021 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.444 0.485 0.123 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -5.115 1.296 -0.822 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -4.446 1.881 -1.896 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.086 1.667 -2.056 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.121 -0.146 1.198 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -4.421 -0.916 2.131 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -2.395 0.881 -1.132 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.050 -1.095 2.001 0.00 0.00 +0.027 A BRANCH 8 12 ATOM 12 N LIG 1 -6.521 0.092 1.423 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 -7.591 -1.222 1.349 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -8.495 -1.114 2.483 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -6.871 -2.451 1.092 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 -8.527 -0.874 -0.125 0.00 0.00 +0.109 A ATOM 17 C LIG 1 -7.904 -0.988 -1.370 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -8.630 -0.701 -2.529 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -9.973 -0.313 -2.455 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -10.597 -0.239 -1.206 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.880 -0.530 -0.040 0.00 0.00 +0.032 A BRANCH 19 22 ATOM 22 O LIG 1 -10.558 -0.041 -3.662 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -11.901 0.432 -3.631 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -6.878 1.257 2.256 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -8.209 1.881 1.875 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -8.369 2.594 0.889 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -9.259 1.588 2.703 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -9.248 0.682 3.173 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -10.166 1.890 2.370 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 S LIG 1 -0.558 -2.245 0.162 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -0.851 -3.242 1.174 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -1.159 -2.314 -1.155 0.00 0.00 -0.150 OA BRANCH 30 36 ATOM 33 C LIG 1 3.972 -2.316 -0.527 0.00 0.00 +0.033 A ATOM 34 C LIG 1 3.406 -2.991 0.557 0.00 0.00 +0.025 A ATOM 35 C LIG 1 2.026 -2.953 0.781 0.00 0.00 +0.030 A ATOM 36 C LIG 1 1.203 -2.227 -0.082 0.00 0.00 +0.109 A ATOM 37 C LIG 1 1.747 -1.557 -1.179 0.00 0.00 +0.030 A ATOM 38 C LIG 1 3.131 -1.593 -1.389 0.00 0.00 +0.025 A BRANCH 33 40 ATOM 39 C LIG 1 6.348 -3.020 -0.156 0.00 0.00 +0.218 C ATOM 40 N LIG 1 5.350 -2.338 -0.831 0.00 0.00 -0.285 N ATOM 41 H LIG 1 5.644 -1.770 -1.616 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 6.219 -3.681 0.872 0.00 0.00 -0.275 OA BRANCH 39 43 ATOM 43 C LIG 1 7.703 -2.915 -0.832 0.00 0.00 +0.111 C BRANCH 43 44 ATOM 44 C LIG 1 8.704 -2.184 0.062 0.00 0.00 +0.093 C BRANCH 44 48 ATOM 45 N LIG 1 10.364 1.720 0.051 0.00 0.00 -0.300 NA ATOM 46 C LIG 1 10.392 0.677 -0.996 0.00 0.00 +0.100 C ATOM 47 C LIG 1 9.059 -0.086 -1.185 0.00 0.00 +0.100 C ATOM 48 N LIG 1 8.525 -0.721 0.039 0.00 0.00 -0.299 NA ATOM 49 C LIG 1 9.136 -0.124 1.253 0.00 0.00 +0.100 C ATOM 50 C LIG 1 9.374 1.393 1.103 0.00 0.00 +0.100 C BRANCH 45 52 ATOM 51 C LIG 1 10.307 4.172 0.511 0.00 0.00 +0.020 C ATOM 52 C LIG 1 10.145 3.056 -0.516 0.00 0.00 +0.081 C ENDBRANCH 45 52 ENDBRANCH 44 48 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 33 40 ENDBRANCH 30 36 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 -0.152 -0.390 2.107 0.00 0.00 +0.227 C BRANCH 53 54 ATOM 54 C LIG 1 1.111 0.413 1.843 0.00 0.00 +0.230 C ATOM 55 O LIG 1 2.080 0.405 2.595 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 1.091 1.222 0.744 0.00 0.00 -0.328 N ATOM 57 H LIG 1 1.919 1.763 0.530 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 0.308 1.220 0.103 0.00 0.00 +0.145 HD ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 16