REMARK Name = BDB062764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 0.224 -0.169 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.390 -1.053 -0.039 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 0.319 -2.147 -0.618 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 1.380 -2.702 0.338 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 2.195 -3.689 -0.299 0.00 0.00 -0.377 OA BRANCH 5 6 ATOM 6 C LIG 1 3.298 -3.134 -1.025 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 C LIG 1 4.500 -2.952 -0.105 0.00 0.00 +0.124 C BRANCH 7 10 ATOM 8 N LIG 1 6.335 -1.451 0.312 0.00 0.00 -0.303 N ATOM 9 H LIG 1 6.533 -2.071 1.092 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 5.450 -1.903 -0.638 0.00 0.00 +0.216 C ATOM 11 O LIG 1 5.425 -1.491 -1.792 0.00 0.00 -0.276 OA BRANCH 8 12 ATOM 12 C LIG 1 7.420 -0.518 -0.021 0.00 0.00 +0.164 C BRANCH 12 15 ATOM 13 C LIG 1 11.030 -1.678 -0.807 0.00 0.00 +0.162 C ATOM 14 N LIG 1 9.729 -1.015 -0.894 0.00 0.00 -0.288 N ATOM 15 C LIG 1 8.710 -1.379 -0.041 0.00 0.00 +0.237 C ATOM 16 O LIG 1 8.832 -2.337 0.733 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 9.587 -0.288 -2.144 0.00 0.00 +0.109 C ATOM 18 C LIG 1 10.664 -0.882 -3.041 0.00 0.00 +0.021 C ATOM 19 C LIG 1 11.779 -1.219 -2.064 0.00 0.00 +0.033 C BRANCH 13 22 ATOM 20 N LIG 1 12.981 -1.992 0.639 0.00 0.00 -0.310 N ATOM 21 H LIG 1 13.288 -2.624 -0.086 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 11.822 -1.261 0.449 0.00 0.00 +0.234 C ATOM 23 O LIG 1 11.488 -0.340 1.190 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 13.937 -1.634 1.661 0.00 0.00 +0.139 C BRANCH 24 28 ATOM 25 C LIG 1 16.925 1.016 -0.013 0.00 0.00 -0.010 A ATOM 26 C LIG 1 15.719 1.522 0.486 0.00 0.00 +0.009 A ATOM 27 C LIG 1 14.761 0.666 1.033 0.00 0.00 +0.006 A ATOM 28 C LIG 1 14.993 -0.715 1.100 0.00 0.00 -0.030 A ATOM 29 C LIG 1 16.197 -1.224 0.596 0.00 0.00 +0.006 A ATOM 30 C LIG 1 17.156 -0.365 0.048 0.00 0.00 +0.009 A BRANCH 25 33 ATOM 31 C LIG 1 18.471 3.477 1.409 0.00 0.00 +0.067 C ATOM 32 C LIG 1 18.592 2.995 0.006 0.00 0.00 +0.053 A ATOM 33 C LIG 1 17.926 1.924 -0.574 0.00 0.00 +0.042 A ATOM 34 S LIG 1 18.414 1.766 -2.216 0.00 0.00 -0.075 S ATOM 35 C LIG 1 19.451 3.113 -2.025 0.00 0.00 +0.156 A ATOM 36 N LIG 1 19.466 3.671 -0.836 0.00 0.00 -0.252 NA ENDBRANCH 25 33 ENDBRANCH 24 28 ENDBRANCH 20 24 ENDBRANCH 13 22 ENDBRANCH 12 15 BRANCH 12 37 ATOM 37 C LIG 1 7.469 0.670 0.991 0.00 0.00 -0.011 C ATOM 38 C LIG 1 6.091 1.372 1.026 0.00 0.00 +0.013 C ATOM 39 C LIG 1 7.808 0.208 2.420 0.00 0.00 +0.013 C ATOM 40 C LIG 1 8.504 1.722 0.555 0.00 0.00 +0.013 C ENDBRANCH 12 37 ENDBRANCH 8 12 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 0.317 0.752 -1.612 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 O LIG 1 -0.962 0.692 -2.241 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 -1.761 1.858 -2.045 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 C LIG 1 -3.239 1.469 -2.112 0.00 0.00 +0.132 C BRANCH 44 45 ATOM 45 N LIG 1 -3.687 0.854 -0.871 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -3.275 1.177 -0.010 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -4.730 -0.047 -0.822 0.00 0.00 +0.220 C ATOM 48 O LIG 1 -5.287 -0.436 -1.844 0.00 0.00 -0.275 OA BRANCH 47 49 ATOM 49 C LIG 1 -5.167 -0.472 0.613 0.00 0.00 +0.053 C ATOM 50 C LIG 1 -5.622 0.784 1.395 0.00 0.00 +0.017 C ATOM 51 C LIG 1 -6.865 1.426 0.777 0.00 0.00 +0.012 C ATOM 52 C LIG 1 -8.111 0.493 0.721 0.00 0.00 -0.005 C ATOM 53 C LIG 1 -7.723 -0.905 0.215 0.00 0.00 -0.063 C ATOM 54 C LIG 1 -8.570 -1.640 -0.533 0.00 0.00 -0.026 C ATOM 55 C LIG 1 -9.936 -1.227 -0.989 0.00 0.00 +0.031 C ATOM 56 C LIG 1 -10.444 0.098 -0.380 0.00 0.00 +0.006 C ATOM 57 C LIG 1 -11.817 0.626 -0.999 0.00 0.00 -0.025 C ATOM 58 C LIG 1 -12.223 1.919 -0.198 0.00 0.00 +0.003 C ATOM 59 C LIG 1 -11.105 2.981 -0.280 0.00 0.00 +0.005 C ATOM 60 C LIG 1 -9.818 2.462 0.370 0.00 0.00 +0.008 C ATOM 61 C LIG 1 -13.682 2.464 -0.442 0.00 0.00 -0.006 C ATOM 62 C LIG 1 -14.005 3.553 0.623 0.00 0.00 +0.014 C ATOM 63 C LIG 1 -13.880 3.143 -1.812 0.00 0.00 +0.014 C ATOM 64 C LIG 1 -14.691 1.290 -0.240 0.00 0.00 +0.120 C ATOM 65 C LIG 1 -14.335 0.028 -1.018 0.00 0.00 +0.032 C ATOM 66 C LIG 1 -12.912 -0.454 -0.749 0.00 0.00 +0.010 C ATOM 67 C LIG 1 -11.734 0.862 -2.530 0.00 0.00 +0.012 C ATOM 68 C LIG 1 -8.606 0.309 2.188 0.00 0.00 +0.016 C ATOM 69 C LIG 1 -9.270 1.141 -0.234 0.00 0.00 -0.019 C ATOM 70 C LIG 1 -8.663 1.490 -1.627 0.00 0.00 +0.012 C ATOM 71 C LIG 1 -6.343 -1.498 0.523 0.00 0.00 +0.031 C ATOM 72 C LIG 1 -6.381 -2.404 1.774 0.00 0.00 +0.015 C ATOM 73 C LIG 1 -5.121 -3.305 1.876 0.00 0.00 -0.034 C ATOM 74 C LIG 1 -4.838 -3.594 3.363 0.00 0.00 +0.011 C ATOM 75 C LIG 1 -5.373 -4.650 1.170 0.00 0.00 +0.011 C ATOM 76 C LIG 1 -3.894 -2.621 1.224 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -3.949 -1.099 1.361 0.00 0.00 +0.017 C BRANCH 64 78 ATOM 78 O LIG 1 -16.020 1.644 -0.624 0.00 0.00 -0.391 OA ATOM 79 H LIG 1 -16.297 2.416 -0.109 0.00 0.00 +0.210 HD ENDBRANCH 64 78 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21