REMARK Name = BDB065082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.048 -0.148 -0.452 0.00 0.00 -0.251 N ATOM 2 N LIG 1 -1.407 -0.480 0.798 0.00 0.00 -0.065 NA ATOM 3 N LIG 1 -2.064 -1.630 0.730 0.00 0.00 -0.131 NA ATOM 4 C LIG 1 -2.130 -2.013 -0.587 0.00 0.00 +0.120 A ATOM 5 C LIG 1 -1.496 -1.061 -1.358 0.00 0.00 +0.137 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.763 -3.296 -0.992 0.00 0.00 +0.287 C BRANCH 6 7 ATOM 7 O LIG 1 -4.020 -3.545 -0.357 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.157 -3.229 -1.044 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -6.301 -3.907 -0.621 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -7.534 -3.674 -1.231 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -7.642 -2.750 -2.276 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -6.498 -2.050 -2.679 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.261 -2.286 -2.066 0.00 0.00 +0.046 A BRANCH 11 14 ATOM 14 C LIG 1 -8.979 -2.478 -2.919 0.00 0.00 +0.269 C BRANCH 14 15 ATOM 15 O LIG 1 -9.472 -1.198 -2.510 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.176 -1.197 -1.355 0.00 0.00 +0.401 C ATOM 17 N LIG 1 -10.527 0.086 -1.047 0.00 0.00 -0.270 N ATOM 18 H LIG 1 -10.511 0.712 -1.841 0.00 0.00 +0.153 HD ATOM 19 O LIG 1 -10.479 -2.180 -0.695 0.00 0.00 -0.226 OA BRANCH 17 20 ATOM 20 C LIG 1 -11.428 0.344 0.061 0.00 0.00 +0.162 C BRANCH 20 21 ATOM 21 C LIG 1 -12.869 -0.065 -0.318 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -13.666 -0.429 0.748 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -13.379 -0.112 1.677 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -13.276 -0.115 -1.476 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -15.083 -0.830 0.622 0.00 0.00 +0.127 C BRANCH 25 26 ATOM 26 C LIG 1 -15.274 -1.992 -0.392 0.00 0.00 +0.306 C BRANCH 26 27 ATOM 27 S LIG 1 -16.982 -2.659 -0.269 0.00 0.00 +0.109 S ATOM 28 O LIG 1 -17.385 -2.717 1.121 0.00 0.00 -0.145 OA ATOM 29 O LIG 1 -17.824 -2.063 -1.283 0.00 0.00 -0.145 OA BRANCH 27 30 ATOM 30 O LIG 1 -16.622 -4.173 -0.729 0.00 0.00 -0.252 OA ATOM 31 H LIG 1 -15.704 -4.386 -0.428 0.00 0.00 +0.245 HD ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 O LIG 1 -14.285 -3.039 -0.153 0.00 0.00 -0.368 OA ATOM 33 H LIG 1 -13.417 -2.588 -0.193 0.00 0.00 +0.212 HD ENDBRANCH 26 32 ENDBRANCH 25 26 BRANCH 25 34 ATOM 34 C LIG 1 -15.968 0.404 0.327 0.00 0.00 +0.039 C BRANCH 34 35 ATOM 35 C LIG 1 -16.277 1.230 1.586 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -15.047 1.906 2.157 0.00 0.00 +0.216 C ATOM 37 O LIG 1 -14.148 1.358 2.775 0.00 0.00 -0.276 OA ATOM 38 N LIG 1 -15.070 3.235 1.802 0.00 0.00 -0.315 N ATOM 39 H LIG 1 -14.302 3.854 2.026 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -16.201 3.566 0.989 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -17.175 2.439 1.274 0.00 0.00 +0.031 C ENDBRANCH 34 35 ENDBRANCH 25 34 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 42 ATOM 42 C LIG 1 -11.310 1.773 0.611 0.00 0.00 +0.035 C BRANCH 42 43 ATOM 43 C LIG 1 -11.262 2.940 -0.400 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -11.079 4.257 0.362 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -12.503 3.033 -1.286 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 20 42 ENDBRANCH 17 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 46 ATOM 46 C LIG 1 -0.250 1.036 -0.686 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 C LIG 1 1.201 0.894 -0.215 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 C LIG 1 2.013 -0.080 -1.074 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C LIG 1 3.382 -0.412 -0.484 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 4.346 0.768 -0.418 0.00 0.00 +0.160 C BRANCH 50 51 ATOM 51 O LIG 1 5.589 0.264 0.069 0.00 0.00 -0.371 OA BRANCH 51 52 ATOM 52 C LIG 1 6.591 1.278 0.155 0.00 0.00 +0.255 C BRANCH 52 55 ATOM 53 N LIG 1 7.674 -0.514 1.391 0.00 0.00 -0.302 N ATOM 54 H LIG 1 6.886 -1.021 0.991 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 7.859 0.718 0.809 0.00 0.00 +0.239 C ATOM 56 O LIG 1 8.930 1.319 0.819 0.00 0.00 -0.273 OA BRANCH 53 57 ATOM 57 C LIG 1 8.773 -1.295 1.966 0.00 0.00 +0.164 C BRANCH 57 60 ATOM 58 C LIG 1 11.839 -1.395 1.807 0.00 0.00 +0.164 C ATOM 59 N LIG 1 10.919 -1.915 0.782 0.00 0.00 -0.286 N ATOM 60 C LIG 1 9.541 -1.915 0.770 0.00 0.00 +0.237 C ATOM 61 O LIG 1 8.926 -2.395 -0.191 0.00 0.00 -0.274 OA ATOM 62 C LIG 1 11.656 -2.613 -0.262 0.00 0.00 +0.140 C ATOM 63 C LIG 1 13.136 -2.405 0.064 0.00 0.00 +0.134 C ATOM 64 C LIG 1 13.124 -2.189 1.573 0.00 0.00 +0.065 C BRANCH 58 67 ATOM 65 N LIG 1 11.805 0.689 0.494 0.00 0.00 -0.310 N ATOM 66 H LIG 1 11.007 0.275 0.026 0.00 0.00 +0.149 HD ATOM 67 C LIG 1 12.148 0.112 1.696 0.00 0.00 +0.234 C ATOM 68 O LIG 1 12.748 0.705 2.590 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 12.009 2.100 0.264 0.00 0.00 +0.139 C BRANCH 69 73 ATOM 70 C LIG 1 15.973 2.781 -1.329 0.00 0.00 -0.010 A ATOM 71 C LIG 1 15.715 2.964 0.034 0.00 0.00 +0.009 A ATOM 72 C LIG 1 14.432 2.748 0.546 0.00 0.00 +0.006 A ATOM 73 C LIG 1 13.383 2.360 -0.300 0.00 0.00 -0.030 A ATOM 74 C LIG 1 13.644 2.174 -1.666 0.00 0.00 +0.006 A ATOM 75 C LIG 1 14.929 2.384 -2.176 0.00 0.00 +0.009 A BRANCH 70 78 ATOM 76 C LIG 1 17.497 5.574 -1.814 0.00 0.00 +0.067 C ATOM 77 C LIG 1 18.002 4.198 -2.067 0.00 0.00 +0.053 A ATOM 78 C LIG 1 17.314 3.012 -1.857 0.00 0.00 +0.042 A ATOM 79 S LIG 1 18.300 1.681 -2.305 0.00 0.00 -0.075 S ATOM 80 C LIG 1 19.547 2.771 -2.738 0.00 0.00 +0.156 A ATOM 81 N LIG 1 19.286 4.048 -2.575 0.00 0.00 -0.252 NA ENDBRANCH 70 78 ENDBRANCH 69 73 ENDBRANCH 65 69 ENDBRANCH 58 67 BRANCH 63 82 ATOM 82 O LIG 1 13.928 -3.535 -0.255 0.00 0.00 -0.390 OA ATOM 83 H LIG 1 13.931 -3.633 -1.223 0.00 0.00 +0.210 HD ENDBRANCH 63 82 ENDBRANCH 57 60 BRANCH 57 84 ATOM 84 C LIG 1 8.231 -2.361 2.979 0.00 0.00 -0.011 C ATOM 85 C LIG 1 9.380 -3.131 3.656 0.00 0.00 +0.013 C ATOM 86 C LIG 1 7.433 -1.643 4.092 0.00 0.00 +0.013 C ATOM 87 C LIG 1 7.299 -3.398 2.314 0.00 0.00 +0.013 C ENDBRANCH 57 84 ENDBRANCH 53 57 ENDBRANCH 52 55 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 33