REMARK Name = BDB056657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.508 0.180 -0.955 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.570 0.344 0.068 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.785 1.205 -0.376 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.314 2.422 -1.171 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.466 2.012 -2.380 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.040 3.300 -3.067 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.741 1.207 -1.885 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.858 1.400 -2.365 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.081 -0.992 0.614 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.092 -1.230 2.000 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.572 -2.436 2.514 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.057 -3.413 1.649 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.647 -4.899 2.281 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.076 -3.189 0.275 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.597 -1.981 -0.238 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.664 1.637 0.797 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.969 1.128 0.904 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.784 1.489 1.977 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.378 0.851 2.091 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.317 2.360 2.957 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.025 2.874 2.864 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.203 2.515 1.792 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.711 -0.665 -0.573 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 2.152 -1.695 -1.725 0.00 0.00 -0.018 C ATOM 25 C LIG 1 2.146 -3.130 -1.138 0.00 0.00 +0.012 C ATOM 26 C LIG 1 3.553 -1.427 -2.312 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.179 -1.749 -2.928 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.818 0.230 0.038 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.784 -0.485 1.363 0.00 0.00 -0.027 S ATOM 30 O LIG 1 4.727 0.533 1.792 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 4.278 -1.777 0.932 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 2.095 0.538 3.297 0.00 0.00 +0.031 C ATOM 33 C LIG 1 2.648 -0.767 2.737 0.00 0.00 +0.124 C ATOM 34 C LIG 1 3.356 -1.552 3.842 0.00 0.00 +0.031 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.200 1.130 -3.412 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.475 1.732 -3.932 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.575 2.573 -4.808 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.567 1.263 -3.301 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.312 1.730 -3.736 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10