REMARK Name = BDB044967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.415 0.844 0.378 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.472 0.844 -0.654 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.390 -0.409 -0.640 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.795 -0.740 0.805 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.625 -0.849 1.797 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.839 -2.163 1.610 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.602 0.286 1.637 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.133 0.579 2.583 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.328 2.117 -0.630 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.793 2.701 0.560 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.598 3.844 0.530 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.947 4.415 -0.689 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.932 5.825 -0.723 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.504 3.851 -1.881 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.702 2.707 -1.852 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.931 -1.639 -1.424 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.627 -1.825 -1.908 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.294 -2.977 -2.630 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.313 -3.196 -3.206 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.247 -3.958 -2.888 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.547 -3.788 -2.425 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.884 -2.640 -1.705 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.783 1.707 0.132 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.664 3.028 0.874 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.155 4.275 0.187 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.601 4.175 0.564 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.090 0.978 0.499 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.162 0.876 -0.927 0.00 0.00 +0.032 S ATOM 29 O LIG 1 2.496 0.122 -1.963 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.695 2.194 -1.191 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.466 0.003 -0.341 0.00 0.00 -0.189 NA ATOM 32 H LIG 1 5.327 0.546 -0.435 0.00 0.00 +0.148 HD BRANCH 31 34 ATOM 33 C LIG 1 4.955 -1.840 -1.914 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.623 -1.467 -0.465 0.00 0.00 +0.031 C ATOM 35 C LIG 1 5.824 -1.847 0.422 0.00 0.00 +0.029 C ATOM 36 C LIG 1 3.398 -2.229 0.042 0.00 0.00 +0.029 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.161 -0.781 3.251 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -3.188 -1.829 3.574 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -4.384 -1.754 3.348 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.660 -2.930 4.136 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.429 -3.517 4.295 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11