REMARK Name = BDB060586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.009 -3.526 -1.043 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.999 -4.435 -0.559 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 3.530 -4.091 0.726 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 4.750 -3.171 0.612 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 4.330 -1.822 0.382 0.00 0.00 -0.368 OA BRANCH 5 6 ATOM 6 C LIG 1 5.388 -0.882 0.482 0.00 0.00 +0.255 C BRANCH 6 9 ATOM 7 N LIG 1 7.309 0.238 -0.532 0.00 0.00 -0.302 N ATOM 8 H LIG 1 7.343 0.727 0.358 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 6.513 -0.893 -0.573 0.00 0.00 +0.239 C ATOM 10 O LIG 1 6.702 -1.812 -1.365 0.00 0.00 -0.273 OA BRANCH 7 11 ATOM 11 C LIG 1 8.553 0.305 -1.313 0.00 0.00 +0.164 C BRANCH 11 14 ATOM 12 C LIG 1 11.972 -1.074 -0.280 0.00 0.00 +0.164 C ATOM 13 N LIG 1 10.740 -0.865 -1.042 0.00 0.00 -0.286 N ATOM 14 C LIG 1 9.660 -0.261 -0.380 0.00 0.00 +0.237 C ATOM 15 O LIG 1 9.589 -0.167 0.846 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 10.404 -2.164 -1.627 0.00 0.00 +0.140 C ATOM 17 C LIG 1 11.073 -3.221 -0.715 0.00 0.00 +0.134 C ATOM 18 C LIG 1 11.743 -2.417 0.404 0.00 0.00 +0.065 C BRANCH 12 21 ATOM 19 N LIG 1 13.514 -0.241 1.451 0.00 0.00 -0.307 N ATOM 20 H LIG 1 13.965 -1.136 1.310 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 12.502 0.103 0.570 0.00 0.00 +0.234 C ATOM 22 O LIG 1 12.141 1.266 0.404 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 14.327 0.787 2.088 0.00 0.00 +0.100 C ATOM 24 C LIG 1 14.759 0.325 3.481 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 25 C LIG 1 17.531 1.773 -0.694 0.00 0.00 -0.010 A ATOM 26 C LIG 1 17.678 0.697 0.190 0.00 0.00 +0.009 A ATOM 27 C LIG 1 16.665 0.380 1.105 0.00 0.00 +0.006 A ATOM 28 C LIG 1 15.488 1.140 1.168 0.00 0.00 -0.027 A ATOM 29 C LIG 1 15.352 2.221 0.282 0.00 0.00 +0.006 A ATOM 30 C LIG 1 16.359 2.535 -0.636 0.00 0.00 +0.009 A BRANCH 25 33 ATOM 31 C LIG 1 17.262 1.917 -3.908 0.00 0.00 +0.067 C ATOM 32 C LIG 1 18.470 2.163 -3.074 0.00 0.00 +0.053 A ATOM 33 C LIG 1 18.559 2.078 -1.689 0.00 0.00 +0.042 A ATOM 34 S LIG 1 20.169 2.432 -1.196 0.00 0.00 -0.075 S ATOM 35 C LIG 1 20.605 2.672 -2.832 0.00 0.00 +0.156 A ATOM 36 N LIG 1 19.650 2.505 -3.719 0.00 0.00 -0.252 NA ENDBRANCH 25 33 ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 12 21 BRANCH 17 37 ATOM 37 O LIG 1 12.080 -3.924 -1.441 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 12.336 -4.699 -0.910 0.00 0.00 +0.210 HD ENDBRANCH 17 37 ENDBRANCH 11 14 BRANCH 11 39 ATOM 39 C LIG 1 8.842 1.749 -1.834 0.00 0.00 -0.011 C ATOM 40 C LIG 1 8.992 2.772 -0.692 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.674 2.203 -2.737 0.00 0.00 +0.013 C ATOM 42 C LIG 1 10.122 1.777 -2.692 0.00 0.00 +0.013 C ENDBRANCH 11 39 ENDBRANCH 7 11 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 0.627 -3.853 -0.474 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 -0.412 -3.015 -0.976 0.00 0.00 -0.375 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.363 -1.643 -0.586 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -0.343 -1.388 0.928 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 -1.287 -2.148 1.687 0.00 0.00 -0.375 OA BRANCH 47 48 ATOM 48 C LIG 1 -2.646 -1.925 1.315 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 -3.551 -2.693 2.280 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 -4.915 -2.632 1.880 0.00 0.00 -0.368 OA BRANCH 50 51 ATOM 51 C LIG 1 -5.606 -1.491 2.365 0.00 0.00 +0.255 C BRANCH 51 52 ATOM 52 C LIG 1 -6.942 -1.299 1.641 0.00 0.00 +0.241 C ATOM 53 N LIG 1 -7.861 -0.523 2.306 0.00 0.00 -0.296 N ATOM 54 C LIG 1 -7.674 0.527 3.296 0.00 0.00 +0.131 C ATOM 55 C LIG 1 -9.125 0.953 2.990 0.00 0.00 +0.106 C ATOM 56 C LIG 1 -9.053 0.078 1.722 0.00 0.00 +0.131 C ATOM 57 O LIG 1 -7.191 -1.788 0.539 0.00 0.00 -0.273 OA BRANCH 55 58 ATOM 58 N LIG 1 -9.263 2.361 2.708 0.00 0.00 -0.323 N ATOM 59 H LIG 1 -8.484 2.761 2.187 0.00 0.00 +0.148 HD BRANCH 58 60 ATOM 60 C LIG 1 -10.416 2.912 2.122 0.00 0.00 +0.123 A ATOM 61 N LIG 1 -10.199 3.850 1.188 0.00 0.00 -0.221 NA ATOM 62 C LIG 1 -11.275 4.353 0.566 0.00 0.00 +0.224 A ATOM 63 N LIG 1 -12.545 4.000 0.789 0.00 0.00 -0.231 NA ATOM 64 C LIG 1 -12.710 3.075 1.764 0.00 0.00 +0.130 A ATOM 65 C LIG 1 -11.678 2.499 2.471 0.00 0.00 +0.076 A BRANCH 64 66 ATOM 66 C LIG 1 -14.116 2.616 2.003 0.00 0.00 +0.263 C ATOM 67 N LIG 1 -15.044 3.144 1.132 0.00 0.00 -0.308 N ATOM 68 H LIG 1 -14.704 3.796 0.434 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 -14.383 1.798 2.875 0.00 0.00 -0.269 OA BRANCH 67 70 ATOM 70 C LIG 1 -16.432 2.700 1.091 0.00 0.00 +0.137 C BRANCH 70 71 ATOM 71 C LIG 1 -16.558 1.286 0.494 0.00 0.00 +0.145 C BRANCH 71 72 ATOM 72 O LIG 1 -15.949 1.242 -0.805 0.00 0.00 -0.389 OA ATOM 73 H LIG 1 -15.057 1.617 -0.686 0.00 0.00 +0.210 HD ENDBRANCH 71 72 BRANCH 71 74 ATOM 74 C LIG 1 -18.017 0.779 0.443 0.00 0.00 +0.117 C BRANCH 74 75 ATOM 75 N LIG 1 -19.015 1.684 -0.176 0.00 0.00 -0.295 NA ATOM 76 C LIG 1 -20.384 1.148 -0.011 0.00 0.00 +0.120 C ATOM 77 C LIG 1 -20.744 0.002 -0.937 0.00 0.00 -0.030 A ATOM 78 C LIG 1 -20.052 -0.197 -2.147 0.00 0.00 -0.042 A ATOM 79 C LIG 1 -20.421 -1.253 -2.991 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -21.486 -2.087 -2.652 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -22.189 -1.876 -1.468 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -18.875 0.681 -2.498 0.00 0.00 +0.051 C ATOM 83 C LIG 1 -21.821 -0.836 -0.614 0.00 0.00 +0.005 A ATOM 84 C LIG 1 -18.789 1.934 -1.612 0.00 0.00 +0.089 C ENDBRANCH 74 75 ENDBRANCH 71 74 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 64 66 ENDBRANCH 58 60 ENDBRANCH 55 58 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 32