REMARK Name = BDB023741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.537 -1.899 2.096 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.341 -2.962 1.016 0.00 0.00 +0.005 C BRANCH 2 3 ATOM 3 C LIG 1 -2.651 -3.456 0.388 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -3.255 -2.481 -0.623 0.00 0.00 +0.104 C BRANCH 4 5 ATOM 5 N LIG 1 -4.237 -1.588 -0.032 0.00 0.00 -0.311 N ATOM 6 H LIG 1 -5.105 -2.007 0.285 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -4.238 -0.242 -0.323 0.00 0.00 +0.244 C ATOM 8 O LIG 1 -3.349 0.368 -0.897 0.00 0.00 -0.270 OA BRANCH 7 9 ATOM 9 C LIG 1 -5.459 0.473 0.095 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.527 1.197 1.287 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -6.726 1.880 1.560 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -7.862 1.811 0.717 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -9.121 2.508 1.153 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -10.027 3.156 0.255 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -11.105 3.855 0.740 0.00 0.00 +0.113 A ATOM 16 N LIG 1 -11.776 4.375 -0.333 0.00 0.00 -0.356 N ATOM 17 H LIG 1 -12.612 4.942 -0.268 0.00 0.00 +0.165 HD ATOM 18 C LIG 1 -11.160 3.957 -1.493 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -11.444 3.964 2.135 0.00 0.00 +0.275 A ATOM 20 O LIG 1 -12.415 4.601 2.532 0.00 0.00 -0.265 OA ATOM 21 N LIG 1 -10.561 3.248 2.968 0.00 0.00 -0.316 N ATOM 22 C LIG 1 -10.805 3.221 4.399 0.00 0.00 +0.152 C ATOM 23 C LIG 1 -10.075 3.166 -1.151 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -9.135 2.400 -2.027 0.00 0.00 +0.149 C ATOM 25 N LIG 1 -8.770 1.071 -1.494 0.00 0.00 -0.278 N ATOM 26 C LIG 1 -9.449 2.549 2.471 0.00 0.00 +0.098 A ATOM 27 C LIG 1 -7.747 1.107 -0.511 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -6.539 0.439 -0.794 0.00 0.00 +0.037 A BRANCH 25 29 ATOM 29 C LIG 1 -9.282 -0.060 -2.163 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -9.226 -1.341 -1.575 0.00 0.00 +0.166 A ATOM 31 F LIG 1 -8.712 -1.532 -0.350 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -9.735 -2.453 -2.236 0.00 0.00 +0.081 A ATOM 33 C LIG 1 -10.293 -2.278 -3.487 0.00 0.00 +0.144 A ATOM 34 F LIG 1 -10.792 -3.322 -4.157 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -10.332 -1.007 -4.024 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -9.847 0.090 -3.393 0.00 0.00 -0.234 NA ENDBRANCH 25 29 BRANCH 10 37 ATOM 37 C LIG 1 -4.377 1.289 2.257 0.00 0.00 +0.201 C BRANCH 37 38 ATOM 38 S LIG 1 -4.747 0.400 3.779 0.00 0.00 -0.030 S ATOM 39 O LIG 1 -3.512 0.286 4.535 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -5.927 0.965 4.407 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -5.186 -1.245 3.274 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 10 37 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 -0.231 -1.430 2.749 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 O LIG 1 0.488 -0.542 1.894 0.00 0.00 -0.474 OA BRANCH 43 47 ATOM 44 C LIG 1 2.692 -1.541 -0.638 0.00 0.00 +0.153 A ATOM 45 O LIG 1 2.752 -2.579 0.250 0.00 0.00 -0.355 OA ATOM 46 N LIG 1 1.933 -2.312 1.337 0.00 0.00 -0.040 NA ATOM 47 C LIG 1 1.395 -1.119 1.076 0.00 0.00 +0.255 A ATOM 48 C LIG 1 1.865 -0.569 -0.126 0.00 0.00 +0.115 A BRANCH 44 49 ATOM 49 C LIG 1 3.482 -1.731 -1.894 0.00 0.00 +0.146 C BRANCH 49 52 ATOM 50 C LIG 1 6.324 -0.853 -2.516 0.00 0.00 +0.139 C ATOM 51 N LIG 1 5.125 -0.075 -2.814 0.00 0.00 -0.289 N ATOM 52 C LIG 1 3.806 -0.375 -2.537 0.00 0.00 +0.227 C ATOM 53 O LIG 1 2.915 0.427 -2.836 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 5.473 1.231 -3.356 0.00 0.00 +0.139 C ATOM 55 C LIG 1 7.002 1.244 -3.444 0.00 0.00 +0.134 C ATOM 56 C LIG 1 7.373 -0.238 -3.434 0.00 0.00 +0.062 C BRANCH 50 61 ATOM 57 C LIG 1 7.949 -1.093 0.882 0.00 0.00 +0.134 C ATOM 58 C LIG 1 6.756 -0.098 1.028 0.00 0.00 +0.265 C ATOM 59 O LIG 1 6.408 0.447 2.067 0.00 0.00 -0.271 OA ATOM 60 N LIG 1 6.121 0.045 -0.198 0.00 0.00 -0.166 NA ATOM 61 C LIG 1 6.753 -0.715 -1.051 0.00 0.00 +0.109 C ATOM 62 N LIG 1 7.840 -1.394 -0.553 0.00 0.00 -0.316 N ATOM 63 H LIG 1 8.028 -2.342 -0.857 0.00 0.00 +0.148 HD ATOM 64 C LIG 1 7.676 -2.365 1.686 0.00 0.00 +0.047 C BRANCH 57 68 ATOM 65 C LIG 1 11.752 0.800 1.891 0.00 0.00 -0.010 A ATOM 66 C LIG 1 10.762 0.614 2.857 0.00 0.00 +0.009 A ATOM 67 C LIG 1 9.547 0.002 2.523 0.00 0.00 +0.007 A ATOM 68 C LIG 1 9.290 -0.447 1.217 0.00 0.00 -0.016 A ATOM 69 C LIG 1 10.297 -0.259 0.255 0.00 0.00 +0.007 A ATOM 70 C LIG 1 11.508 0.358 0.587 0.00 0.00 +0.009 A BRANCH 65 73 ATOM 71 C LIG 1 12.998 3.531 0.684 0.00 0.00 +0.067 C ATOM 72 C LIG 1 13.586 2.616 1.702 0.00 0.00 +0.053 A ATOM 73 C LIG 1 13.016 1.458 2.215 0.00 0.00 +0.042 A ATOM 74 S LIG 1 14.073 0.765 3.379 0.00 0.00 -0.075 S ATOM 75 C LIG 1 15.189 2.030 3.103 0.00 0.00 +0.156 A ATOM 76 N LIG 1 14.839 2.931 2.214 0.00 0.00 -0.252 NA ENDBRANCH 65 73 ENDBRANCH 57 68 ENDBRANCH 50 61 BRANCH 55 77 ATOM 77 O LIG 1 7.497 1.867 -4.619 0.00 0.00 -0.390 OA ATOM 78 H LIG 1 7.013 1.514 -5.385 0.00 0.00 +0.210 HD ENDBRANCH 55 77 ENDBRANCH 49 52 BRANCH 49 79 ATOM 79 C LIG 1 2.777 -2.714 -2.869 0.00 0.00 +0.002 C ATOM 80 C LIG 1 3.700 -3.105 -4.026 0.00 0.00 +0.008 C ATOM 81 C LIG 1 1.441 -2.213 -3.422 0.00 0.00 +0.008 C ENDBRANCH 49 79 ENDBRANCH 44 49 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18