REMARK Name = BDB026584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.091 0.094 2.141 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.032 -0.864 1.597 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 -0.348 -0.248 0.507 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 0.846 -0.941 0.127 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 2.066 -0.420 0.903 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 2.360 0.916 0.480 0.00 0.00 -0.375 OA BRANCH 6 7 ATOM 7 C LIG 1 3.254 1.597 1.357 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 4.705 1.130 1.228 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 5.528 1.998 2.014 0.00 0.00 -0.375 OA BRANCH 9 10 ATOM 10 C LIG 1 6.928 1.804 1.801 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 C LIG 1 7.489 0.609 2.566 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 O LIG 1 7.231 -0.600 1.846 0.00 0.00 -0.375 OA BRANCH 12 13 ATOM 13 C LIG 1 7.671 -1.752 2.577 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 C LIG 1 7.693 -2.984 1.673 0.00 0.00 +0.188 C BRANCH 14 15 ATOM 15 O LIG 1 8.876 -3.001 0.868 0.00 0.00 -0.374 OA BRANCH 15 16 ATOM 16 C LIG 1 8.695 -2.389 -0.412 0.00 0.00 +0.201 C BRANCH 16 17 ATOM 17 C LIG 1 10.050 -2.301 -1.115 0.00 0.00 +0.257 C BRANCH 17 18 ATOM 18 O LIG 1 10.723 -1.105 -0.686 0.00 0.00 -0.488 OA BRANCH 18 19 ATOM 19 C LIG 1 11.807 -0.780 -1.456 0.00 0.00 +0.139 A ATOM 20 C LIG 1 12.006 0.565 -1.753 0.00 0.00 +0.157 A ATOM 21 N LIG 1 12.995 1.035 -2.552 0.00 0.00 -0.247 NA ATOM 22 C LIG 1 13.843 0.104 -3.059 0.00 0.00 +0.126 A ATOM 23 C LIG 1 13.770 -1.253 -2.765 0.00 0.00 +0.036 A ATOM 24 C LIG 1 12.733 -1.696 -1.942 0.00 0.00 +0.049 A BRANCH 22 25 ATOM 25 C LIG 1 14.800 0.557 -4.104 0.00 0.00 +0.267 C ATOM 26 N LIG 1 16.133 0.245 -3.962 0.00 0.00 -0.280 N ATOM 27 H LIG 1 16.626 0.199 -4.849 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 14.377 1.030 -5.158 0.00 0.00 -0.268 OA BRANCH 26 29 ATOM 29 C LIG 1 16.937 0.361 -2.808 0.00 0.00 +0.036 A ATOM 30 C LIG 1 18.226 -0.197 -2.877 0.00 0.00 +0.055 A ATOM 31 C LIG 1 19.103 -0.006 -1.799 0.00 0.00 +0.112 A ATOM 32 C LIG 1 18.686 0.754 -0.723 0.00 0.00 +0.156 A ATOM 33 O LIG 1 19.726 0.853 0.153 0.00 0.00 -0.434 OA ATOM 34 C LIG 1 20.723 0.108 -0.431 0.00 0.00 +0.249 A ATOM 35 C LIG 1 17.422 1.316 -0.598 0.00 0.00 +0.050 A ATOM 36 N LIG 1 20.389 -0.441 -1.593 0.00 0.00 -0.208 NA ATOM 37 C LIG 1 16.544 1.096 -1.674 0.00 0.00 +0.027 A BRANCH 34 38 ATOM 38 C LIG 1 22.009 -0.017 0.229 0.00 0.00 +0.146 A ATOM 39 N LIG 1 22.250 0.674 1.304 0.00 0.00 -0.164 NA ATOM 40 N LIG 1 23.495 0.546 1.892 0.00 0.00 -0.232 N ATOM 41 C LIG 1 23.725 1.398 3.043 0.00 0.00 +0.176 C ATOM 42 C LIG 1 24.528 -0.237 1.389 0.00 0.00 +0.267 A ATOM 43 O LIG 1 25.665 -0.305 1.852 0.00 0.00 -0.266 OA ATOM 44 C LIG 1 24.194 -1.038 0.197 0.00 0.00 +0.074 A ATOM 45 C LIG 1 22.993 -0.946 -0.379 0.00 0.00 +0.040 A ENDBRANCH 34 38 ENDBRANCH 26 29 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 O LIG 1 -3.297 0.095 1.371 0.00 0.00 -0.375 OA BRANCH 46 47 ATOM 47 C LIG 1 -3.262 0.885 0.174 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 C LIG 1 -3.355 2.394 0.444 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 -4.677 2.864 0.737 0.00 0.00 -0.375 OA BRANCH 49 50 ATOM 50 C LIG 1 -5.243 2.296 1.919 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 C LIG 1 -6.360 3.199 2.450 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 O LIG 1 -7.396 3.473 1.503 0.00 0.00 -0.377 OA BRANCH 52 53 ATOM 53 C LIG 1 -8.170 2.334 1.134 0.00 0.00 +0.169 C BRANCH 53 54 ATOM 54 C LIG 1 -9.338 2.826 0.297 0.00 0.00 +0.124 C BRANCH 54 57 ATOM 55 N LIG 1 -9.729 1.016 -1.268 0.00 0.00 -0.303 N ATOM 56 H LIG 1 -8.737 1.118 -1.458 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -10.188 1.671 -0.155 0.00 0.00 +0.216 C ATOM 58 O LIG 1 -11.196 1.313 0.448 0.00 0.00 -0.276 OA BRANCH 55 59 ATOM 59 C LIG 1 -10.317 -0.273 -1.666 0.00 0.00 +0.164 C BRANCH 59 62 ATOM 60 C LIG 1 -11.770 -2.711 -0.388 0.00 0.00 +0.164 C ATOM 61 N LIG 1 -10.351 -2.376 -0.247 0.00 0.00 -0.286 N ATOM 62 C LIG 1 -9.631 -1.315 -0.744 0.00 0.00 +0.237 C ATOM 63 O LIG 1 -8.429 -1.187 -0.468 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -9.653 -3.459 0.433 0.00 0.00 +0.140 C ATOM 65 C LIG 1 -10.653 -4.623 0.498 0.00 0.00 +0.134 C ATOM 66 C LIG 1 -11.727 -4.231 -0.517 0.00 0.00 +0.065 C BRANCH 60 69 ATOM 67 N LIG 1 -12.534 -0.979 1.214 0.00 0.00 -0.310 N ATOM 68 H LIG 1 -11.918 -0.323 0.735 0.00 0.00 +0.149 HD ATOM 69 C LIG 1 -12.632 -2.293 0.834 0.00 0.00 +0.234 C ATOM 70 O LIG 1 -13.429 -3.064 1.368 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -13.449 -0.380 2.161 0.00 0.00 +0.139 C BRANCH 71 75 ATOM 72 C LIG 1 -16.762 1.405 0.023 0.00 0.00 -0.010 A ATOM 73 C LIG 1 -16.827 0.070 0.437 0.00 0.00 +0.009 A ATOM 74 C LIG 1 -15.763 -0.502 1.142 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -14.620 0.250 1.445 0.00 0.00 -0.030 A ATOM 76 C LIG 1 -14.555 1.583 1.023 0.00 0.00 +0.006 A ATOM 77 C LIG 1 -15.621 2.158 0.324 0.00 0.00 +0.009 A BRANCH 72 80 ATOM 78 C LIG 1 -19.110 3.284 1.168 0.00 0.00 +0.067 C ATOM 79 C LIG 1 -18.901 2.830 -0.231 0.00 0.00 +0.053 A ATOM 80 C LIG 1 -17.879 2.011 -0.693 0.00 0.00 +0.042 A ATOM 81 S LIG 1 -18.061 1.744 -2.380 0.00 0.00 -0.075 S ATOM 82 C LIG 1 -19.463 2.733 -2.364 0.00 0.00 +0.156 A ATOM 83 N LIG 1 -19.806 3.241 -1.202 0.00 0.00 -0.252 NA ENDBRANCH 72 80 ENDBRANCH 71 75 ENDBRANCH 67 71 ENDBRANCH 60 69 BRANCH 65 84 ATOM 84 O LIG 1 -10.078 -5.867 0.129 0.00 0.00 -0.390 OA ATOM 85 H LIG 1 -9.405 -6.087 0.800 0.00 0.00 +0.210 HD ENDBRANCH 65 84 ENDBRANCH 59 62 BRANCH 59 86 ATOM 86 C LIG 1 -10.107 -0.543 -3.188 0.00 0.00 -0.011 C ATOM 87 C LIG 1 -10.842 -1.817 -3.639 0.00 0.00 +0.013 C ATOM 88 C LIG 1 -10.700 0.637 -3.990 0.00 0.00 +0.013 C ATOM 89 C LIG 1 -8.621 -0.692 -3.570 0.00 0.00 +0.013 C ENDBRANCH 59 86 ENDBRANCH 55 59 ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 39