REMARK Name = BDB013291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.667 0.313 -0.113 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.835 0.453 -0.893 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.843 -0.548 -0.816 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.919 -0.453 -1.733 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.070 0.635 -2.594 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.123 1.646 -2.600 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.685 -1.605 0.130 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.490 -1.732 0.852 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.009 1.547 -1.770 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -0.491 -0.773 0.745 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.650 -2.596 0.414 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.304 -3.492 0.740 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.008 -2.532 0.586 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.566 -1.290 0.637 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -4.941 -0.496 0.569 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.604 -3.594 0.760 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.929 -0.926 0.726 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.220 0.449 0.681 0.00 0.00 +0.164 A ATOM 19 C LIG 1 -8.553 0.880 0.678 0.00 0.00 +0.095 A ATOM 20 C LIG 1 -9.586 -0.062 0.796 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.324 -1.439 0.887 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.976 -1.847 0.834 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.444 -2.491 1.004 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.862 -1.884 1.123 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.433 -3.389 -0.250 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -10.221 -3.362 2.260 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -6.132 1.285 0.562 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.072 2.303 1.553 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -8.918 2.257 0.506 0.00 0.00 -0.202 N BRANCH 29 30 ATOM 30 S LIG 1 -8.876 2.928 -1.041 0.00 0.00 +0.043 S ATOM 31 O LIG 1 -7.708 2.463 -1.756 0.00 0.00 -0.155 OA ATOM 32 O LIG 1 -9.133 4.351 -0.898 0.00 0.00 -0.155 OA ATOM 33 C LIG 1 -10.297 2.189 -1.827 0.00 0.00 +0.218 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -9.446 3.027 1.655 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -10.960 3.246 1.617 0.00 0.00 +0.176 C BRANCH 35 36 ATOM 36 O LIG 1 -11.397 4.075 0.546 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 -10.651 4.641 0.253 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 38 ATOM 38 O LIG 1 0.307 1.295 -0.167 0.00 0.00 -0.455 OA BRANCH 38 43 ATOM 39 C LIG 1 3.909 0.746 -0.158 0.00 0.00 +0.126 A ATOM 40 N LIG 1 4.100 0.110 -1.332 0.00 0.00 -0.240 NA ATOM 41 C LIG 1 3.032 -0.111 -2.132 0.00 0.00 +0.116 A ATOM 42 C LIG 1 1.742 0.251 -1.809 0.00 0.00 +0.066 A ATOM 43 C LIG 1 1.550 0.878 -0.587 0.00 0.00 +0.133 A ATOM 44 C LIG 1 2.636 1.153 0.237 0.00 0.00 +0.090 A BRANCH 39 45 ATOM 45 N LIG 1 4.974 0.980 0.743 0.00 0.00 -0.299 N ATOM 46 H LIG 1 4.927 1.932 1.093 0.00 0.00 +0.154 HD BRANCH 45 51 ATOM 47 C LIG 1 7.996 -1.166 0.142 0.00 0.00 +0.134 A ATOM 48 C LIG 1 8.938 -0.544 0.970 0.00 0.00 +0.078 A ATOM 49 C LIG 1 8.535 0.573 1.713 0.00 0.00 +0.018 A ATOM 50 C LIG 1 7.231 1.070 1.608 0.00 0.00 +0.024 A ATOM 51 C LIG 1 6.295 0.484 0.742 0.00 0.00 +0.036 A ATOM 52 C LIG 1 6.695 -0.649 0.028 0.00 0.00 +0.069 A BRANCH 48 53 ATOM 53 C LIG 1 10.350 -1.007 1.146 0.00 0.00 +0.248 C ATOM 54 N LIG 1 10.848 -1.866 0.193 0.00 0.00 -0.310 N ATOM 55 H LIG 1 10.259 -2.060 -0.610 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 11.009 -0.611 2.102 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 12.253 -2.215 0.116 0.00 0.00 +0.120 C BRANCH 57 58 ATOM 58 C LIG 1 12.993 -1.456 -1.008 0.00 0.00 +0.103 C BRANCH 58 59 ATOM 59 N LIG 1 12.800 0.005 -1.027 0.00 0.00 -0.299 NA ATOM 60 C LIG 1 13.384 0.701 0.135 0.00 0.00 +0.096 C ATOM 61 C LIG 1 14.791 1.241 -0.091 0.00 0.00 +0.105 C ATOM 62 S LIG 1 14.854 2.563 -1.339 0.00 0.00 -0.041 S ATOM 63 O LIG 1 14.552 4.008 -0.582 0.00 0.00 -0.162 OA ATOM 64 C LIG 1 13.358 2.098 -2.265 0.00 0.00 +0.105 C ATOM 65 C LIG 1 13.201 0.584 -2.319 0.00 0.00 +0.096 C ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 48 53 BRANCH 47 67 ATOM 66 C LIG 1 7.675 -3.438 -0.124 0.00 0.00 +0.277 C ATOM 67 O LIG 1 8.336 -2.266 -0.611 0.00 0.00 -0.494 OA ENDBRANCH 47 67 ENDBRANCH 45 51 ENDBRANCH 39 45 ENDBRANCH 38 43 ENDBRANCH 1 38 TORSDOF 18