REMARK Name = BDB054379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.533 0.836 -3.836 0.00 0.00 -0.118 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.970 0.441 -2.964 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.990 -0.635 -2.071 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.149 -0.936 -1.340 0.00 0.00 -0.008 A ATOM 5 C LIG 1 -2.143 -2.085 -0.371 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -3.284 -0.127 -1.499 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.283 0.911 -2.432 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -2.125 1.198 -3.158 0.00 0.00 +0.018 A BRANCH 6 9 ATOM 9 O LIG 1 -4.394 -0.442 -0.764 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 -4.903 0.564 0.130 0.00 0.00 +0.200 C ATOM 11 C LIG 1 -5.815 -0.202 1.106 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -3.802 1.245 0.964 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 -5.785 1.620 -0.556 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -5.724 2.832 -0.412 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.706 1.096 -1.394 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -7.190 1.871 -1.746 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.100 2.256 -2.833 0.00 0.00 +0.138 C BRANCH 17 20 ATOM 18 C LIG 1 2.338 1.001 0.385 0.00 0.00 +0.169 A ATOM 19 N LIG 1 2.408 1.132 -1.008 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 1.406 1.881 -1.423 0.00 0.00 +0.109 A ATOM 21 S LIG 1 0.439 2.430 -0.117 0.00 0.00 +0.030 S ATOM 22 N LIG 1 1.351 1.639 1.027 0.00 0.00 -0.189 NA BRANCH 18 28 ATOM 23 C LIG 1 6.259 -2.232 3.186 0.00 0.00 +0.044 C ATOM 24 C LIG 1 5.254 -1.399 2.437 0.00 0.00 -0.047 A ATOM 25 C LIG 1 5.290 -1.289 1.034 0.00 0.00 -0.047 A ATOM 26 C LIG 1 6.334 -2.001 0.217 0.00 0.00 +0.044 C ATOM 27 C LIG 1 4.328 -0.499 0.379 0.00 0.00 +0.015 A ATOM 28 C LIG 1 3.332 0.185 1.093 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.310 0.066 2.487 0.00 0.00 +0.012 A ATOM 30 C LIG 1 4.259 -0.716 3.151 0.00 0.00 +0.004 A ENDBRANCH 18 28 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 8