REMARK Name = BDB063259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.005 1.776 0.134 0.00 0.00 +0.126 A ATOM 2 C LIG 1 -5.211 1.550 -0.564 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -5.928 2.656 -1.047 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -5.487 3.958 -0.807 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.319 4.188 -0.076 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -3.580 3.087 0.385 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.898 5.561 0.215 0.00 0.00 +0.042 A ATOM 8 C LIG 1 -4.593 6.603 0.817 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -5.979 6.564 1.361 0.00 0.00 +0.067 C ATOM 10 N LIG 1 -3.897 7.800 0.909 0.00 0.00 -0.252 NA ATOM 11 C LIG 1 -2.698 7.652 0.396 0.00 0.00 +0.156 A ATOM 12 S LIG 1 -2.325 6.103 -0.226 0.00 0.00 -0.075 S ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 -5.695 0.126 -0.758 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -6.996 -0.002 -1.389 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -7.022 -0.265 -2.364 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -8.165 0.037 -0.654 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -8.187 0.265 0.554 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -9.448 -0.141 -1.498 0.00 0.00 +0.164 C ATOM 19 N LIG 1 -10.625 -0.282 -0.647 0.00 0.00 -0.286 N ATOM 20 C LIG 1 -10.996 -1.507 -0.143 0.00 0.00 +0.237 C ATOM 21 O LIG 1 -10.389 -2.534 -0.466 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -11.326 0.986 -0.502 0.00 0.00 +0.140 C ATOM 23 C LIG 1 -10.501 1.993 -1.310 0.00 0.00 +0.134 C ATOM 24 C LIG 1 -9.741 1.117 -2.306 0.00 0.00 +0.065 C BRANCH 23 25 ATOM 25 O LIG 1 -11.294 2.951 -1.992 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -11.984 2.481 -2.495 0.00 0.00 +0.210 HD ENDBRANCH 23 25 BRANCH 20 27 ATOM 27 C LIG 1 -12.225 -1.571 0.804 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 N LIG 1 -13.088 -2.623 0.263 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -12.737 -3.575 0.293 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -13.988 -2.358 -0.746 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -14.266 -1.232 -1.142 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -14.596 -3.583 -1.358 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -14.883 -3.635 -2.837 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -16.017 -3.565 -1.857 0.00 0.00 +0.053 C ATOM 35 F LIG 1 -14.188 -4.800 -0.805 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -11.853 -1.825 2.300 0.00 0.00 -0.011 C ATOM 37 C LIG 1 -11.097 -3.149 2.521 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -13.146 -1.865 3.147 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -10.976 -0.677 2.837 0.00 0.00 +0.013 C ENDBRANCH 27 36 ENDBRANCH 20 27 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 1 40 ATOM 40 O LIG 1 -3.322 0.647 0.509 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.115 0.770 1.262 0.00 0.00 +0.257 C BRANCH 41 42 ATOM 42 C LIG 1 -0.904 1.010 0.360 0.00 0.00 +0.201 C BRANCH 42 43 ATOM 43 O LIG 1 0.268 1.112 1.166 0.00 0.00 -0.374 OA BRANCH 43 44 ATOM 44 C LIG 1 1.400 1.658 0.479 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 1.993 0.741 -0.594 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 2.633 -0.381 0.020 0.00 0.00 -0.376 OA BRANCH 46 47 ATOM 47 C LIG 1 3.218 -1.254 -0.949 0.00 0.00 +0.175 C BRANCH 47 48 ATOM 48 C LIG 1 4.040 -2.360 -0.259 0.00 0.00 +0.112 C BRANCH 48 52 ATOM 49 N LIG 1 8.227 -2.388 0.442 0.00 0.00 -0.296 NA ATOM 50 C LIG 1 7.219 -3.464 0.522 0.00 0.00 +0.100 C ATOM 51 C LIG 1 5.899 -3.017 1.191 0.00 0.00 +0.100 C ATOM 52 N LIG 1 5.221 -1.902 0.497 0.00 0.00 -0.298 NA ATOM 53 C LIG 1 6.169 -1.120 -0.320 0.00 0.00 +0.100 C ATOM 54 C LIG 1 7.585 -1.067 0.297 0.00 0.00 +0.100 C BRANCH 49 55 ATOM 55 C LIG 1 9.203 -2.680 -0.625 0.00 0.00 +0.127 C BRANCH 55 57 ATOM 56 C LIG 1 10.825 -0.843 -1.356 0.00 0.00 +0.129 A ATOM 57 C LIG 1 10.504 -1.907 -0.488 0.00 0.00 +0.050 A ATOM 58 C LIG 1 11.422 -2.251 0.521 0.00 0.00 +0.129 A ATOM 59 C LIG 1 12.638 -1.580 0.660 0.00 0.00 +0.054 A ATOM 60 C LIG 1 12.946 -0.525 -0.199 0.00 0.00 -0.009 A ATOM 61 C LIG 1 12.039 -0.158 -1.202 0.00 0.00 +0.054 A BRANCH 60 62 ATOM 62 C LIG 1 14.228 0.193 -0.060 0.00 0.00 +0.007 A ATOM 63 C LIG 1 15.498 -0.168 -0.726 0.00 0.00 -0.001 A ATOM 64 C LIG 1 16.639 0.607 -0.505 0.00 0.00 +0.065 A ATOM 65 C LIG 1 17.823 0.257 -1.138 0.00 0.00 +0.124 A ATOM 66 N LIG 1 17.942 -0.809 -1.965 0.00 0.00 -0.262 NA ATOM 67 C LIG 1 16.830 -1.551 -2.159 0.00 0.00 +0.111 A ATOM 68 C LIG 1 16.587 1.782 0.387 0.00 0.00 +0.260 A ATOM 69 O LIG 1 17.599 2.454 0.563 0.00 0.00 -0.267 OA ATOM 70 N LIG 1 15.352 2.046 0.983 0.00 0.00 -0.317 N ATOM 71 C LIG 1 15.227 3.186 1.879 0.00 0.00 +0.152 C ATOM 72 C LIG 1 15.603 -1.274 -1.574 0.00 0.00 +0.029 A ATOM 73 C LIG 1 14.230 1.268 0.750 0.00 0.00 +0.098 A ENDBRANCH 60 62 BRANCH 56 75 ATOM 74 C LIG 1 10.149 0.563 -3.170 0.00 0.00 +0.277 C ATOM 75 O LIG 1 9.899 -0.554 -2.327 0.00 0.00 -0.495 OA ENDBRANCH 56 75 BRANCH 58 76 ATOM 76 O LIG 1 11.167 -3.323 1.339 0.00 0.00 -0.495 OA ATOM 77 C LIG 1 10.807 -2.877 2.647 0.00 0.00 +0.277 C ENDBRANCH 58 76 ENDBRANCH 55 57 ENDBRANCH 49 55 ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 24