REMARK Name = BDB056990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.891 -3.037 2.598 0.00 0.00 +0.056 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.404 -1.773 1.907 0.00 0.00 +0.162 C BRANCH 2 3 ATOM 3 O LIG 1 -4.462 -0.713 1.978 0.00 0.00 -0.380 OA BRANCH 3 4 ATOM 4 C LIG 1 -3.553 -0.697 0.878 0.00 0.00 +0.160 C BRANCH 4 5 ATOM 5 C LIG 1 -2.320 0.073 1.317 0.00 0.00 +0.030 C BRANCH 5 6 ATOM 6 C LIG 1 -1.329 0.298 0.184 0.00 0.00 +0.030 C BRANCH 6 7 ATOM 7 C LIG 1 -0.056 0.966 0.686 0.00 0.00 +0.160 C BRANCH 7 8 ATOM 8 O LIG 1 0.858 1.088 -0.400 0.00 0.00 -0.380 OA BRANCH 8 9 ATOM 9 C LIG 1 2.129 1.574 0.040 0.00 0.00 +0.163 C BRANCH 9 10 ATOM 10 C LIG 1 3.151 1.304 -1.056 0.00 0.00 +0.069 C BRANCH 10 11 ATOM 11 C LIG 1 3.787 -0.092 -0.975 0.00 0.00 +0.231 C BRANCH 11 12 ATOM 12 O LIG 1 2.919 -1.136 -0.536 0.00 0.00 -0.492 OA BRANCH 12 13 ATOM 13 C LIG 1 2.050 -1.700 -1.421 0.00 0.00 +0.121 A ATOM 14 C LIG 1 1.865 -1.331 -2.749 0.00 0.00 +0.047 A ATOM 15 C LIG 1 0.904 -1.975 -3.542 0.00 0.00 +0.027 A ATOM 16 C LIG 1 0.090 -2.983 -3.023 0.00 0.00 +0.034 A ATOM 17 C LIG 1 0.308 -3.369 -1.693 0.00 0.00 +0.027 A ATOM 18 C LIG 1 1.271 -2.734 -0.901 0.00 0.00 +0.047 A BRANCH 16 19 ATOM 19 N LIG 1 -0.882 -3.662 -3.769 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -1.606 -4.123 -3.242 0.00 0.00 +0.155 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.284 -3.566 -5.099 0.00 0.00 +0.221 A ATOM 22 N LIG 1 -0.486 -3.048 -6.046 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 -0.927 -2.992 -7.319 0.00 0.00 +0.138 A ATOM 24 C LIG 1 -2.190 -3.458 -7.655 0.00 0.00 +0.076 A ATOM 25 BR LIG 1 -2.894 -3.409 -9.408 0.00 0.00 -0.045 Br ATOM 26 C LIG 1 -2.942 -3.975 -6.626 0.00 0.00 +0.133 A ATOM 27 N LIG 1 -2.511 -4.048 -5.352 0.00 0.00 -0.221 NA BRANCH 23 28 ATOM 28 N LIG 1 -0.073 -2.514 -8.328 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -0.572 -1.826 -8.888 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 1.259 -2.043 -7.945 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 2.197 -3.219 -7.670 0.00 0.00 +0.038 C BRANCH 31 32 ATOM 32 C LIG 1 3.674 -2.829 -7.719 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 N LIG 1 4.078 -1.874 -6.688 0.00 0.00 -0.304 N ATOM 34 C LIG 1 4.287 -0.538 -7.051 0.00 0.00 +0.218 C ATOM 35 O LIG 1 3.917 -0.131 -8.161 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 4.377 -2.417 -5.370 0.00 0.00 +0.132 C BRANCH 34 37 ATOM 37 C LIG 1 5.009 0.388 -6.036 0.00 0.00 +0.075 C ATOM 38 C LIG 1 4.121 1.276 -5.124 0.00 0.00 +0.013 C ATOM 39 C LIG 1 5.181 2.381 -5.261 0.00 0.00 +0.001 C ATOM 40 C LIG 1 5.604 1.720 -6.583 0.00 0.00 +0.013 C ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 16 19 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 41 ATOM 41 C LIG 1 -4.764 -2.881 4.114 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 O LIG 1 -3.563 -2.193 4.460 0.00 0.00 -0.371 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.523 -1.887 5.856 0.00 0.00 +0.255 C BRANCH 43 46 ATOM 44 N LIG 1 -1.179 -1.467 5.355 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -1.544 -1.556 4.408 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -2.174 -1.315 6.295 0.00 0.00 +0.239 C ATOM 47 O LIG 1 -1.993 -0.806 7.398 0.00 0.00 -0.273 OA BRANCH 44 48 ATOM 48 C LIG 1 0.119 -0.812 5.506 0.00 0.00 +0.164 C BRANCH 48 51 ATOM 49 C LIG 1 0.343 3.043 5.056 0.00 0.00 +0.164 C ATOM 50 N LIG 1 0.503 1.686 5.594 0.00 0.00 -0.286 N ATOM 51 C LIG 1 -0.054 0.617 4.920 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -0.665 0.801 3.864 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 0.842 1.720 7.007 0.00 0.00 +0.140 C ATOM 54 C LIG 1 0.552 3.156 7.441 0.00 0.00 +0.134 C ATOM 55 C LIG 1 0.829 3.959 6.179 0.00 0.00 +0.065 C BRANCH 49 58 ATOM 56 N LIG 1 0.974 4.439 3.070 0.00 0.00 -0.310 N ATOM 57 H LIG 1 1.541 4.478 2.230 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 1.177 3.291 3.781 0.00 0.00 +0.234 C ATOM 59 O LIG 1 2.067 2.528 3.403 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -0.121 5.383 3.161 0.00 0.00 +0.139 C BRANCH 60 64 ATOM 61 C LIG 1 -2.480 5.245 -0.464 0.00 0.00 -0.010 A ATOM 62 C LIG 1 -1.603 6.310 -0.227 0.00 0.00 +0.009 A ATOM 63 C LIG 1 -0.842 6.359 0.945 0.00 0.00 +0.006 A ATOM 64 C LIG 1 -0.957 5.348 1.908 0.00 0.00 -0.030 A ATOM 65 C LIG 1 -1.842 4.288 1.674 0.00 0.00 +0.006 A ATOM 66 C LIG 1 -2.593 4.233 0.496 0.00 0.00 +0.009 A BRANCH 61 69 ATOM 67 C LIG 1 -2.372 3.030 -2.826 0.00 0.00 +0.067 C ATOM 68 C LIG 1 -3.232 4.243 -2.729 0.00 0.00 +0.053 A ATOM 69 C LIG 1 -3.254 5.178 -1.703 0.00 0.00 +0.042 A ATOM 70 S LIG 1 -4.435 6.379 -2.044 0.00 0.00 -0.075 S ATOM 71 C LIG 1 -4.813 5.579 -3.508 0.00 0.00 +0.156 A ATOM 72 N LIG 1 -4.125 4.490 -3.764 0.00 0.00 -0.252 NA ENDBRANCH 61 69 ENDBRANCH 60 64 ENDBRANCH 56 60 ENDBRANCH 49 58 BRANCH 54 73 ATOM 73 O LIG 1 1.381 3.598 8.501 0.00 0.00 -0.390 OA ATOM 74 H LIG 1 1.211 3.023 9.265 0.00 0.00 +0.210 HD ENDBRANCH 54 73 ENDBRANCH 48 51 BRANCH 48 75 ATOM 75 C LIG 1 1.271 -1.645 4.858 0.00 0.00 -0.011 C ATOM 76 C LIG 1 1.542 -2.889 5.737 0.00 0.00 +0.013 C ATOM 77 C LIG 1 0.930 -2.139 3.439 0.00 0.00 +0.013 C ATOM 78 C LIG 1 2.575 -0.827 4.789 0.00 0.00 +0.013 C ENDBRANCH 48 75 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 32