REMARK Name = BDB054385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.061 2.099 -2.818 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.751 1.838 -1.523 0.00 0.00 +0.109 A ATOM 3 S LIG 1 1.266 2.614 -0.072 0.00 0.00 +0.030 S ATOM 4 N LIG 1 2.439 1.866 0.841 0.00 0.00 -0.189 NA ATOM 5 C LIG 1 3.137 1.069 0.023 0.00 0.00 +0.169 A ATOM 6 N LIG 1 2.783 1.041 -1.330 0.00 0.00 -0.222 NA BRANCH 5 7 ATOM 7 C LIG 1 4.251 0.243 0.503 0.00 0.00 +0.021 A ATOM 8 C LIG 1 4.643 0.270 1.851 0.00 0.00 +0.035 A ATOM 9 C LIG 1 5.705 -0.522 2.295 0.00 0.00 +0.084 A ATOM 10 CL LIG 1 6.138 -0.468 3.964 0.00 0.00 -0.080 Cl ATOM 11 C LIG 1 6.398 -1.337 1.394 0.00 0.00 +0.148 A ATOM 12 C LIG 1 6.002 -1.394 0.059 0.00 0.00 +0.048 A ATOM 13 C LIG 1 4.939 -0.601 -0.384 0.00 0.00 +0.015 A BRANCH 11 14 ATOM 14 O LIG 1 7.413 -2.145 1.831 0.00 0.00 -0.404 OA BRANCH 14 15 ATOM 15 C LIG 1 8.683 -1.590 1.505 0.00 0.00 +0.575 C ATOM 16 F LIG 1 9.642 -2.291 2.148 0.00 0.00 -0.133 F ATOM 17 F LIG 1 8.778 -0.297 1.880 0.00 0.00 -0.133 F ATOM 18 F LIG 1 8.916 -1.686 0.177 0.00 0.00 -0.133 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 0.120 0.650 -3.416 0.00 0.00 -0.118 S BRANCH 19 25 ATOM 20 C LIG 1 -1.998 -1.059 1.097 0.00 0.00 +0.047 C ATOM 21 C LIG 1 -2.127 -0.194 -0.125 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -3.256 0.609 -0.332 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -3.335 1.458 -1.437 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -2.311 1.464 -2.385 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -1.197 0.638 -2.217 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -1.113 -0.193 -1.095 0.00 0.00 +0.021 A BRANCH 22 27 ATOM 27 O LIG 1 -4.245 0.632 0.607 0.00 0.00 -0.475 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.454 -0.116 0.337 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -5.378 -1.141 -0.809 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -6.557 0.917 0.074 0.00 0.00 +0.067 C BRANCH 28 31 ATOM 31 C LIG 1 -5.775 -0.879 1.647 0.00 0.00 +0.348 C ATOM 32 O LIG 1 -5.036 -0.943 2.621 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.971 -1.522 1.657 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 -7.510 -1.440 0.851 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 19 25 ENDBRANCH 1 19 TORSDOF 10