REMARK Name = BDB031876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.543 0.236 -2.522 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.099 1.041 -1.533 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.384 1.242 -2.019 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -2.360 1.972 -1.330 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.033 2.526 -0.078 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -0.719 2.373 0.395 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -1.411 0.610 -3.230 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -2.187 0.555 -3.880 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.252 1.647 -0.312 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.253 0.026 -3.574 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.069 3.292 0.714 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -4.320 2.625 1.253 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -4.689 1.179 1.069 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.081 1.113 0.897 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.764 -0.066 0.697 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -6.006 -1.238 0.661 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -4.607 -1.211 0.827 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -6.622 2.398 0.970 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -7.600 2.628 0.892 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.948 0.004 1.049 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -5.644 3.352 1.189 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -5.793 4.556 1.307 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -3.239 3.053 2.202 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 -4.006 -2.440 0.755 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 -2.583 -2.458 0.748 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 1.819 -0.209 -2.492 0.00 0.00 -0.293 N ATOM 27 H LIG 1 2.192 -0.463 -3.405 0.00 0.00 +0.154 HD BRANCH 26 31 ATOM 28 C LIG 1 4.110 -2.100 0.409 0.00 0.00 +0.180 A ATOM 29 N LIG 1 4.720 -1.734 -0.744 0.00 0.00 -0.193 NA ATOM 30 C LIG 1 3.919 -1.143 -1.659 0.00 0.00 +0.238 A ATOM 31 C LIG 1 2.543 -0.889 -1.484 0.00 0.00 +0.095 A ATOM 32 C LIG 1 1.984 -1.283 -0.264 0.00 0.00 +0.032 A ATOM 33 C LIG 1 2.773 -1.900 0.705 0.00 0.00 +0.049 A BRANCH 28 34 ATOM 34 S LIG 1 5.188 -2.848 1.611 0.00 0.00 +0.014 S ATOM 35 O LIG 1 5.265 -4.261 1.286 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 4.727 -2.424 2.923 0.00 0.00 -0.168 OA BRANCH 34 38 ATOM 37 C LIG 1 6.842 -0.639 1.617 0.00 0.00 +0.028 C ATOM 38 C LIG 1 6.793 -2.128 1.339 0.00 0.00 +0.170 C ENDBRANCH 34 38 ENDBRANCH 28 34 BRANCH 30 39 ATOM 39 O LIG 1 4.460 -0.756 -2.876 0.00 0.00 -0.478 OA ATOM 40 C LIG 1 5.845 -1.059 -3.003 0.00 0.00 +0.279 C ENDBRANCH 30 39 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 7