REMARK Name = BDB047691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.130 -0.039 -0.887 0.00 0.00 +0.347 C ATOM 2 O LIG 1 0.551 -0.509 -1.858 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.266 3.410 -2.119 0.00 0.00 +0.022 C ATOM 4 C LIG 1 4.082 2.044 -1.536 0.00 0.00 +0.093 C ATOM 5 C LIG 1 2.616 1.617 -1.368 0.00 0.00 +0.040 C ATOM 6 N LIG 1 2.424 0.390 -0.993 0.00 0.00 -0.166 NA ATOM 7 C LIG 1 1.550 2.634 -1.637 0.00 0.00 +0.021 C ATOM 8 C LIG 1 1.880 3.848 -2.090 0.00 0.00 +0.002 C ATOM 9 C LIG 1 3.237 4.237 -2.367 0.00 0.00 +0.009 C BRANCH 3 10 ATOM 10 C LIG 1 5.636 3.886 -2.474 0.00 0.00 +0.264 C ATOM 11 O LIG 1 5.842 5.013 -2.904 0.00 0.00 -0.268 OA BRANCH 10 15 ATOM 12 C LIG 1 5.992 3.238 -5.329 0.00 0.00 +0.045 C ATOM 13 C LIG 1 7.001 2.343 -4.675 0.00 0.00 -0.031 C ATOM 14 C LIG 1 7.229 2.349 -3.179 0.00 0.00 +0.060 C ATOM 15 N LIG 1 6.612 2.972 -2.223 0.00 0.00 -0.177 NA ATOM 16 C LIG 1 8.344 1.475 -2.690 0.00 0.00 +0.034 C ATOM 17 C LIG 1 9.041 0.666 -3.498 0.00 0.00 +0.022 C ATOM 18 C LIG 1 8.763 0.544 -4.959 0.00 0.00 +0.068 C ATOM 19 C LIG 1 7.713 1.494 -5.439 0.00 0.00 -0.017 C BRANCH 17 20 ATOM 20 C LIG 1 10.176 -0.167 -3.006 0.00 0.00 +0.264 C ATOM 21 O LIG 1 10.760 -0.947 -3.745 0.00 0.00 -0.268 OA BRANCH 20 22 ATOM 22 N LIG 1 10.572 0.123 -1.722 0.00 0.00 -0.180 NA ATOM 23 C LIG 1 10.950 -0.827 -0.915 0.00 0.00 +0.048 C ATOM 24 C LIG 1 11.411 -0.469 0.480 0.00 0.00 +0.031 A ATOM 25 C LIG 1 11.252 -1.457 1.502 0.00 0.00 +0.014 A ATOM 26 C LIG 1 11.614 -1.116 2.823 0.00 0.00 +0.040 A ATOM 27 C LIG 1 12.104 0.151 3.137 0.00 0.00 +0.119 A ATOM 28 C LIG 1 12.267 1.109 2.148 0.00 0.00 +0.059 A ATOM 29 C LIG 1 10.747 -2.799 1.136 0.00 0.00 +0.121 C ATOM 30 C LIG 1 10.649 -3.194 -0.141 0.00 0.00 +0.009 C ATOM 31 C LIG 1 11.941 0.800 0.818 0.00 0.00 +0.128 A ATOM 32 C LIG 1 10.943 -2.309 -1.296 0.00 0.00 +0.082 C BRANCH 31 33 ATOM 33 S LIG 1 12.370 2.056 -0.373 0.00 0.00 +0.110 S ATOM 34 O LIG 1 11.145 2.702 -0.781 0.00 0.00 -0.142 OA ATOM 35 O LIG 1 13.468 2.814 0.188 0.00 0.00 -0.142 OA BRANCH 33 36 ATOM 36 O LIG 1 12.969 1.262 -1.642 0.00 0.00 -0.250 OA ATOM 37 H LIG 1 12.219 1.099 -2.255 0.00 0.00 +0.245 HD ENDBRANCH 33 36 ENDBRANCH 31 33 BRANCH 29 38 ATOM 38 S LIG 1 10.298 -3.912 2.395 0.00 0.00 +0.110 S ATOM 39 O LIG 1 9.489 -4.992 1.866 0.00 0.00 -0.142 OA ATOM 40 O LIG 1 11.421 -4.197 3.260 0.00 0.00 -0.142 OA BRANCH 38 41 ATOM 41 O LIG 1 9.254 -3.010 3.236 0.00 0.00 -0.250 OA ATOM 42 H LIG 1 8.500 -3.588 3.488 0.00 0.00 +0.245 HD ENDBRANCH 38 41 ENDBRANCH 29 38 BRANCH 27 43 ATOM 43 S LIG 1 12.527 0.560 4.812 0.00 0.00 +0.110 S ATOM 44 O LIG 1 13.918 0.224 4.997 0.00 0.00 -0.142 OA ATOM 45 O LIG 1 12.011 1.882 5.086 0.00 0.00 -0.142 OA BRANCH 43 46 ATOM 46 O LIG 1 11.658 -0.441 5.731 0.00 0.00 -0.250 OA ATOM 47 H LIG 1 11.520 -0.009 6.600 0.00 0.00 +0.245 HD ENDBRANCH 43 46 ENDBRANCH 27 43 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 10 15 ENDBRANCH 3 10 ENDBRANCH 1 6 BRANCH 1 48 ATOM 48 N LIG 1 0.512 0.156 0.320 0.00 0.00 -0.166 NA ATOM 49 C LIG 1 -0.297 -0.739 0.791 0.00 0.00 +0.040 C ATOM 50 C LIG 1 -1.015 -0.367 2.095 0.00 0.00 +0.093 C ATOM 51 C LIG 1 -2.326 -1.081 2.253 0.00 0.00 +0.022 C ATOM 52 C LIG 1 -2.603 -2.208 1.575 0.00 0.00 +0.009 C ATOM 53 C LIG 1 -1.657 -2.766 0.643 0.00 0.00 +0.002 C ATOM 54 C LIG 1 -0.570 -2.099 0.229 0.00 0.00 +0.021 C BRANCH 51 55 ATOM 55 C LIG 1 -3.298 -0.453 3.202 0.00 0.00 +0.264 C ATOM 56 O LIG 1 -2.948 0.423 3.982 0.00 0.00 -0.268 OA BRANCH 55 57 ATOM 57 N LIG 1 -4.566 -0.945 3.116 0.00 0.00 -0.181 NA ATOM 58 C LIG 1 -5.455 -0.384 2.358 0.00 0.00 +0.042 C ATOM 59 C LIG 1 -5.349 0.862 1.510 0.00 0.00 -0.031 C ATOM 60 C LIG 1 -4.390 1.960 1.832 0.00 0.00 +0.045 C ATOM 61 C LIG 1 -6.212 0.981 0.485 0.00 0.00 +0.005 C ATOM 62 C LIG 1 -7.234 0.016 0.177 0.00 0.00 +0.009 C ATOM 63 C LIG 1 -7.567 -0.928 1.067 0.00 0.00 +0.022 C ATOM 64 C LIG 1 -6.806 -1.126 2.336 0.00 0.00 +0.093 C BRANCH 63 65 ATOM 65 C LIG 1 -8.695 -1.863 0.817 0.00 0.00 +0.264 C ATOM 66 O LIG 1 -8.638 -3.038 1.163 0.00 0.00 -0.268 OA BRANCH 65 67 ATOM 67 N LIG 1 -9.794 -1.261 0.260 0.00 0.00 -0.180 NA ATOM 68 C LIG 1 -10.889 -1.223 0.954 0.00 0.00 +0.048 C ATOM 69 C LIG 1 -12.133 -0.699 0.316 0.00 0.00 +0.031 A ATOM 70 C LIG 1 -13.306 -1.480 0.511 0.00 0.00 +0.014 A ATOM 71 C LIG 1 -14.472 -1.089 -0.168 0.00 0.00 +0.040 A ATOM 72 C LIG 1 -14.473 0.033 -1.006 0.00 0.00 +0.119 A ATOM 73 C LIG 1 -13.335 0.819 -1.152 0.00 0.00 +0.059 A ATOM 74 C LIG 1 -13.222 -2.626 1.449 0.00 0.00 +0.121 C ATOM 75 C LIG 1 -12.215 -2.729 2.335 0.00 0.00 +0.009 C ATOM 76 C LIG 1 -12.162 0.456 -0.478 0.00 0.00 +0.128 A ATOM 77 C LIG 1 -11.087 -1.746 2.372 0.00 0.00 +0.082 C BRANCH 72 78 ATOM 78 S LIG 1 -15.976 0.473 -1.842 0.00 0.00 +0.110 S ATOM 79 O LIG 1 -15.868 1.849 -2.275 0.00 0.00 -0.142 OA ATOM 80 O LIG 1 -16.292 -0.599 -2.757 0.00 0.00 -0.142 OA BRANCH 78 81 ATOM 81 O LIG 1 -17.087 0.477 -0.675 0.00 0.00 -0.250 OA ATOM 82 H LIG 1 -17.720 1.203 -0.862 0.00 0.00 +0.245 HD ENDBRANCH 78 81 ENDBRANCH 72 78 BRANCH 74 83 ATOM 83 S LIG 1 -14.480 -3.814 1.419 0.00 0.00 +0.110 S ATOM 84 O LIG 1 -15.750 -3.217 1.768 0.00 0.00 -0.142 OA ATOM 85 O LIG 1 -14.050 -5.041 2.056 0.00 0.00 -0.142 OA BRANCH 83 86 ATOM 86 O LIG 1 -14.530 -4.172 -0.151 0.00 0.00 -0.250 OA ATOM 87 H LIG 1 -14.669 -5.145 -0.223 0.00 0.00 +0.245 HD ENDBRANCH 83 86 ENDBRANCH 74 83 BRANCH 76 88 ATOM 88 S LIG 1 -10.832 1.622 -0.511 0.00 0.00 +0.110 S ATOM 89 O LIG 1 -9.874 1.212 -1.511 0.00 0.00 -0.142 OA ATOM 90 O LIG 1 -11.421 2.944 -0.558 0.00 0.00 -0.142 OA BRANCH 88 91 ATOM 91 O LIG 1 -10.130 1.555 0.940 0.00 0.00 -0.250 OA ATOM 92 H LIG 1 -9.597 2.372 1.050 0.00 0.00 +0.245 HD ENDBRANCH 88 91 ENDBRANCH 76 88 ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 55 57 ENDBRANCH 51 55 ENDBRANCH 1 48 TORSDOF 22