REMARK Name = BDB009901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.825 -0.195 0.592 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.498 -1.602 0.237 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.945 -2.025 0.611 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.941 -0.966 0.140 0.00 0.00 +0.027 C ATOM 5 C LIG 1 1.635 0.454 0.631 0.00 0.00 +0.059 C ATOM 6 C LIG 1 0.139 0.810 0.517 0.00 0.00 +0.223 C ATOM 7 O LIG 1 -0.174 1.999 0.418 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.482 -2.626 0.816 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.166 -3.506 -0.041 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.048 -4.459 0.474 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.252 -4.543 1.849 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.338 -5.718 2.480 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.581 -3.683 2.714 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.698 -2.731 2.200 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 1.347 -3.394 0.058 0.00 0.00 -0.041 A ATOM 16 C LIG 1 1.658 -4.433 0.952 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.015 -5.694 0.474 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 2.393 -6.952 1.585 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.070 -5.942 -0.894 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.763 -4.921 -1.792 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.403 -3.656 -1.321 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.263 0.224 0.493 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 -2.334 2.047 2.385 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -2.851 0.728 1.834 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -2.578 1.143 -0.724 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 -4.026 1.047 -1.111 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 -4.293 -0.093 -2.023 0.00 0.00 +0.131 C BRANCH 26 28 ATOM 28 S LIG 1 -4.698 2.510 -1.702 0.00 0.00 +0.034 S ATOM 29 O LIG 1 -3.808 2.999 -2.734 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -6.094 2.253 -1.989 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.615 3.716 -0.344 0.00 0.00 +0.148 C ATOM 32 C LIG 1 -5.863 4.528 -0.121 0.00 0.00 +0.029 C ATOM 33 C LIG 1 -5.523 3.400 0.815 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 2.095 0.746 2.085 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 1.520 -0.143 3.156 0.00 0.00 +0.306 C ATOM 36 O LIG 1 0.345 -0.155 3.484 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 2.423 -0.977 3.717 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 3.347 -0.859 3.425 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 5 39 ATOM 39 C LIG 1 2.390 1.476 -0.306 0.00 0.00 +0.032 C BRANCH 39 40 ATOM 40 C LIG 1 3.877 1.177 -0.579 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 N LIG 1 4.579 2.308 -1.204 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 6.031 2.029 -1.290 0.00 0.00 +0.112 C ATOM 43 C LIG 1 6.790 3.170 -1.984 0.00 0.00 +0.175 C ATOM 44 O LIG 1 6.280 3.397 -3.303 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 4.889 3.733 -3.234 0.00 0.00 +0.175 C ATOM 46 C LIG 1 4.076 2.611 -2.563 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 14