REMARK Name = BDB044972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.438 -3.667 2.040 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.609 -2.159 1.756 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.241 -1.542 1.449 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.794 -2.134 1.753 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.234 -0.248 0.906 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.284 0.144 -0.077 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.668 -0.540 0.120 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.490 -2.008 0.509 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.478 1.660 -0.150 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.917 2.395 0.964 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.101 3.776 0.879 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.846 4.437 -0.320 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.069 6.140 -0.422 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.409 3.727 -1.435 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.228 2.345 -1.351 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.571 -0.414 -1.105 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.775 0.304 -1.004 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.605 0.452 -2.115 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.071 1.342 -1.974 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.255 -0.112 -3.339 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.067 -0.832 -3.452 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.231 -0.982 -2.344 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.108 0.394 0.731 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.734 0.643 2.094 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.486 1.923 2.372 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.165 1.674 3.039 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.038 -0.418 -0.184 0.00 0.00 +0.211 C BRANCH 27 28 ATOM 28 S LIG 1 2.966 0.671 -1.252 0.00 0.00 +0.045 S ATOM 29 O LIG 1 3.907 1.454 -0.485 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 2.020 1.302 -2.154 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 N LIG 1 3.798 -0.432 -2.234 0.00 0.00 -0.218 N ATOM 32 H LIG 1 3.524 -0.283 -3.206 0.00 0.00 +0.173 HD BRANCH 31 33 ATOM 33 C LIG 1 5.210 -0.546 -2.013 0.00 0.00 +0.083 A ATOM 34 C LIG 1 5.721 -1.217 -0.899 0.00 0.00 +0.146 A ATOM 35 F LIG 1 4.895 -1.832 -0.039 0.00 0.00 -0.204 F ATOM 36 C LIG 1 7.093 -1.281 -0.671 0.00 0.00 +0.040 A ATOM 37 C LIG 1 7.968 -0.657 -1.558 0.00 0.00 +0.003 A ATOM 38 C LIG 1 7.466 0.029 -2.667 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.088 0.089 -2.894 0.00 0.00 +0.027 A ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -2.133 -1.453 3.025 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -3.547 -1.812 3.378 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -4.551 -1.314 2.897 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.630 -2.788 4.298 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.591 -2.925 4.431 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 11