REMARK Name = BDB050918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.236 4.175 -1.893 0.00 0.00 +0.118 A ATOM 2 C LIG 1 -2.289 3.643 -1.131 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -2.037 3.078 0.128 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -3.152 2.308 0.807 0.00 0.00 +0.077 C ATOM 5 C LIG 1 -2.852 0.822 0.925 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.719 0.004 -0.219 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -2.345 -1.347 -0.125 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.151 -2.235 -1.347 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -0.702 -2.646 -1.541 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.312 -1.707 -1.779 0.00 0.00 +0.124 A ATOM 11 C LIG 1 1.669 -2.073 -1.830 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.777 -1.037 -1.880 0.00 0.00 +0.077 C ATOM 13 C LIG 1 2.749 -0.128 -0.663 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.409 1.234 -0.747 0.00 0.00 +0.124 A ATOM 15 C LIG 1 2.256 2.029 0.401 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.794 3.475 0.308 0.00 0.00 +0.077 C ATOM 17 C LIG 1 0.350 3.612 -0.150 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.433 1.433 1.662 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.772 0.077 1.760 0.00 0.00 +0.118 A ATOM 20 C LIG 1 2.965 -0.689 0.610 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.000 -3.428 -1.703 0.00 0.00 +0.037 A ATOM 22 C LIG 1 0.998 -4.375 -1.493 0.00 0.00 +0.118 A ATOM 23 C LIG 1 -0.343 -3.996 -1.403 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -2.089 -1.879 1.155 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -2.208 -1.076 2.290 0.00 0.00 +0.118 A ATOM 26 C LIG 1 -2.603 0.259 2.190 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -0.726 3.138 0.635 0.00 0.00 +0.124 A ATOM 28 C LIG 1 0.082 4.143 -1.423 0.00 0.00 +0.037 A ENDROOT BRANCH 1 30 ATOM 29 O LIG 1 -2.407 3.816 -4.193 0.00 0.00 -0.142 OA ATOM 30 S LIG 1 -1.585 4.792 -3.517 0.00 0.00 +0.110 S ATOM 31 O LIG 1 -0.357 5.282 -4.105 0.00 0.00 -0.142 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.482 6.106 -3.252 0.00 0.00 -0.250 OA ATOM 33 H LIG 1 -2.048 6.850 -3.721 0.00 0.00 +0.245 HD ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 19 34 ATOM 34 S LIG 1 2.878 -0.669 3.369 0.00 0.00 +0.110 S ATOM 35 O LIG 1 4.126 -0.242 3.968 0.00 0.00 -0.142 OA ATOM 36 O LIG 1 1.599 -0.495 4.047 0.00 0.00 -0.142 OA BRANCH 34 37 ATOM 37 O LIG 1 3.045 -2.253 3.098 0.00 0.00 -0.250 OA ATOM 38 H LIG 1 3.593 -2.630 3.812 0.00 0.00 +0.245 HD ENDBRANCH 34 37 ENDBRANCH 19 34 BRANCH 22 39 ATOM 39 S LIG 1 1.456 -6.068 -1.228 0.00 0.00 +0.110 S ATOM 40 O LIG 1 1.361 -6.751 -2.498 0.00 0.00 -0.142 OA ATOM 41 O LIG 1 2.669 -6.076 -0.438 0.00 0.00 -0.142 OA BRANCH 39 42 ATOM 42 O LIG 1 0.319 -6.666 -0.250 0.00 0.00 -0.250 OA ATOM 43 H LIG 1 0.781 -7.079 0.517 0.00 0.00 +0.245 HD ENDBRANCH 39 42 ENDBRANCH 22 39 BRANCH 25 44 ATOM 44 S LIG 1 -1.738 -1.736 3.864 0.00 0.00 +0.110 S ATOM 45 O LIG 1 -0.641 -2.658 3.640 0.00 0.00 -0.142 OA ATOM 46 O LIG 1 -2.949 -2.134 4.534 0.00 0.00 -0.142 OA BRANCH 44 47 ATOM 47 O LIG 1 -1.098 -0.478 4.651 0.00 0.00 -0.250 OA ATOM 48 H LIG 1 -0.120 -0.671 4.803 0.00 0.00 +0.245 HD ENDBRANCH 44 47 ENDBRANCH 25 44 BRANCH 6 49 ATOM 49 O LIG 1 -2.927 0.580 -1.448 0.00 0.00 -0.506 OA ATOM 50 H LIG 1 -2.253 0.253 -2.062 0.00 0.00 +0.292 HD ENDBRANCH 6 49 BRANCH 10 51 ATOM 51 O LIG 1 -0.027 -0.383 -1.901 0.00 0.00 -0.506 OA ATOM 52 H LIG 1 -0.051 -0.045 -0.979 0.00 0.00 +0.292 HD ENDBRANCH 10 51 BRANCH 14 53 ATOM 53 O LIG 1 2.147 1.810 -1.962 0.00 0.00 -0.506 OA ATOM 54 H LIG 1 1.560 1.200 -2.451 0.00 0.00 +0.292 HD ENDBRANCH 14 53 BRANCH 27 55 ATOM 55 O LIG 1 -0.431 2.695 1.899 0.00 0.00 -0.506 OA ATOM 56 H LIG 1 -1.243 2.734 2.454 0.00 0.00 +0.292 HD ENDBRANCH 27 55 TORSDOF 12