REMARK Name = BDB009913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.287 0.731 -0.527 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.142 -0.753 -0.463 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.021 -1.265 1.019 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.772 -0.271 1.924 0.00 0.00 +0.023 C ATOM 5 C LIG 1 1.583 0.727 1.107 0.00 0.00 +0.082 C ATOM 6 C LIG 1 0.619 1.512 0.228 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.667 2.740 0.147 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.158 -1.637 -1.187 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.470 -1.812 -0.723 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.349 -2.699 -1.352 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.924 -3.429 -2.456 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.007 -4.514 -3.236 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.623 -3.290 -2.929 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.745 -2.408 -2.292 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.667 -2.652 1.075 0.00 0.00 -0.041 A ATOM 16 C LIG 1 2.010 -2.863 0.724 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.560 -4.145 0.771 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 4.209 -4.380 0.335 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 1.787 -5.234 1.164 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.453 -5.039 1.515 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.103 -3.758 1.472 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.088 1.504 -1.520 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 -2.702 0.560 -3.358 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -1.286 0.921 -2.939 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -2.293 2.260 -0.890 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 -3.235 1.355 -0.154 0.00 0.00 -0.179 NA ATOM 27 S LIG 1 -3.152 1.417 1.579 0.00 0.00 +0.032 S ATOM 28 O LIG 1 -3.568 0.122 2.072 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 -1.929 2.045 2.011 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 -4.538 2.531 1.773 0.00 0.00 +0.186 C ATOM 31 C LIG 1 -5.084 2.785 0.374 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -4.665 1.603 -0.497 0.00 0.00 +0.111 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 2.394 1.651 2.029 0.00 0.00 +0.068 C BRANCH 33 34 ATOM 34 C LIG 1 3.610 2.198 1.321 0.00 0.00 +0.046 A ATOM 35 N LIG 1 4.603 1.312 1.059 0.00 0.00 -0.218 NA ATOM 36 C LIG 1 5.695 1.776 0.415 0.00 0.00 +0.215 A ATOM 37 C LIG 1 5.849 3.093 0.015 0.00 0.00 +0.067 A ATOM 38 C LIG 1 4.822 3.989 0.290 0.00 0.00 +0.007 A ATOM 39 C LIG 1 3.684 3.537 0.952 0.00 0.00 +0.023 A BRANCH 36 40 ATOM 40 O LIG 1 6.733 0.918 0.112 0.00 0.00 -0.480 OA ATOM 41 C LIG 1 6.504 -0.412 0.566 0.00 0.00 +0.279 C ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9