REMARK Name = BDB033970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.255 -2.853 -0.076 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.301 -4.228 0.122 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.165 -3.890 -0.586 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.209 -4.005 -1.593 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.556 -3.758 1.227 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -4.428 -5.575 0.186 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -3.193 -5.205 -0.615 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.889 -1.498 -0.447 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.856 -1.079 0.442 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -2.175 -1.788 1.106 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.643 -0.917 -1.502 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.741 0.076 0.248 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -1.954 1.394 0.080 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -2.808 2.631 0.241 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -3.290 3.002 1.504 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.090 4.137 1.651 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.413 4.912 0.540 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.934 4.556 -0.719 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.134 3.422 -0.869 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -3.804 -0.184 -0.858 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -3.312 -0.210 -2.239 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -3.144 0.748 -2.546 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -2.370 -0.624 -2.238 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 1.137 -2.992 -0.699 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 2.098 -1.995 -0.127 0.00 0.00 +0.081 A ATOM 26 S LIG 1 3.253 -1.225 -1.134 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.830 -0.332 0.214 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.118 -0.693 1.348 0.00 0.00 +0.053 A ATOM 29 C LIG 1 3.303 -0.168 2.727 0.00 0.00 +0.067 C ATOM 30 N LIG 1 2.136 -1.650 1.141 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 4.901 0.647 0.042 0.00 0.00 -0.009 A ATOM 32 C LIG 1 4.668 2.001 0.322 0.00 0.00 +0.021 A ATOM 33 C LIG 1 5.689 2.956 0.178 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.952 2.538 -0.266 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.193 1.193 -0.545 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.174 0.252 -0.390 0.00 0.00 +0.009 A BRANCH 33 37 ATOM 37 C LIG 1 5.414 4.413 0.458 0.00 0.00 +0.417 C ATOM 38 F LIG 1 4.525 4.599 1.473 0.00 0.00 -0.166 F ATOM 39 F LIG 1 4.894 5.060 -0.620 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.530 5.110 0.812 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12