REMARK Name = BDB021693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.988 0.115 -1.447 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.245 -0.513 -2.458 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.138 -0.330 -2.549 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.790 0.474 -1.612 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -0.060 1.127 -0.618 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.324 0.934 -0.531 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 4.100 1.295 0.250 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 4.328 0.432 -0.585 0.00 0.00 +0.308 C ATOM 9 N LIG 1 3.377 -0.134 -1.425 0.00 0.00 -0.269 N ATOM 10 H LIG 1 3.732 -0.708 -2.174 0.00 0.00 +0.156 HD ATOM 11 N LIG 1 5.575 -0.130 -0.828 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.585 -0.967 -1.388 0.00 0.00 +0.156 HD BRANCH 11 13 ATOM 13 C LIG 1 6.809 0.236 -0.250 0.00 0.00 +0.035 A ATOM 14 C LIG 1 7.916 -0.573 -0.539 0.00 0.00 +0.024 A ATOM 15 C LIG 1 9.178 -0.275 -0.013 0.00 0.00 +0.014 A ATOM 16 C LIG 1 9.361 0.847 0.806 0.00 0.00 +0.055 A ATOM 17 C LIG 1 8.252 1.653 1.094 0.00 0.00 +0.014 A ATOM 18 C LIG 1 6.991 1.353 0.566 0.00 0.00 +0.024 A BRANCH 16 19 ATOM 19 C LIG 1 10.716 1.157 1.394 0.00 0.00 +0.417 C ATOM 20 F LIG 1 10.903 2.483 1.645 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.925 0.518 2.578 0.00 0.00 -0.166 F ATOM 22 F LIG 1 11.745 0.785 0.582 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 S LIG 1 -2.546 0.743 -1.747 0.00 0.00 +0.061 S ATOM 24 O LIG 1 -2.919 0.463 -3.118 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 -2.838 2.025 -1.140 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 N LIG 1 -3.213 -0.455 -0.779 0.00 0.00 -0.172 NA ATOM 27 C LIG 1 -3.119 -0.358 0.702 0.00 0.00 +0.094 C ATOM 28 C LIG 1 -2.966 -1.812 1.172 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -3.552 -2.640 0.042 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -3.136 -1.864 -1.197 0.00 0.00 +0.110 C BRANCH 27 31 ATOM 31 C LIG 1 -4.338 0.376 1.327 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 -5.648 -0.290 1.179 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 -6.558 0.091 2.279 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -8.020 -0.228 1.936 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -8.511 0.532 0.824 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.470 0.961 -0.063 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.287 -0.021 -0.132 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 23 26 ENDBRANCH 4 23 TORSDOF 7