REMARK Name = BDB043484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 -1.538 0.051 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.080 -1.110 0.335 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.661 -1.077 -0.507 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.471 -1.794 -1.124 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.584 -0.441 1.543 0.00 0.00 +0.111 C BRANCH 5 6 ATOM 6 C LIG 1 2.025 -1.468 2.624 0.00 0.00 +0.012 C ATOM 7 C LIG 1 3.003 -2.550 2.121 0.00 0.00 +0.005 C ATOM 8 C LIG 1 3.921 -3.099 3.214 0.00 0.00 +0.000 C ATOM 9 C LIG 1 3.193 -3.223 4.544 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.673 -1.875 5.047 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.487 -0.831 3.942 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 2.510 0.776 1.214 0.00 0.00 +0.213 C BRANCH 12 13 ATOM 13 C LIG 1 3.982 0.502 0.843 0.00 0.00 +0.349 C ATOM 14 F LIG 1 4.637 -0.125 1.862 0.00 0.00 -0.192 F ATOM 15 F LIG 1 4.624 1.708 0.708 0.00 0.00 -0.192 F BRANCH 13 16 ATOM 16 C LIG 1 4.134 -0.279 -0.479 0.00 0.00 +0.285 C ATOM 17 N LIG 1 5.435 -0.680 -0.745 0.00 0.00 -0.309 N ATOM 18 H LIG 1 6.164 -0.164 -0.260 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 3.199 -0.518 -1.244 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 C LIG 1 5.808 -1.216 -2.043 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 6.049 -0.095 -3.075 0.00 0.00 +0.103 C BRANCH 21 22 ATOM 22 N LIG 1 6.995 0.927 -2.586 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 8.404 0.473 -2.585 0.00 0.00 +0.112 C ATOM 24 C LIG 1 9.245 1.052 -3.735 0.00 0.00 +0.175 C ATOM 25 O LIG 1 9.276 2.484 -3.749 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.086 3.080 -3.212 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.852 2.179 -3.363 0.00 0.00 +0.112 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 16 ENDBRANCH 12 13 BRANCH 12 28 ATOM 28 O LIG 1 2.442 1.715 2.317 0.00 0.00 -0.383 OA ATOM 29 H LIG 1 1.538 2.082 2.341 0.00 0.00 +0.210 HD ENDBRANCH 12 28 ENDBRANCH 5 12 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.231 -1.701 1.174 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 -2.502 -1.198 0.655 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.875 -1.719 -0.131 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.755 0.158 0.681 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.018 0.971 1.238 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.015 0.598 -0.078 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.510 1.862 0.562 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -3.709 2.474 0.761 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -5.284 1.648 2.042 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -4.776 2.679 2.913 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -5.257 0.249 2.395 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.842 2.054 1.602 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -7.599 1.102 0.754 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -8.995 1.667 0.467 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.980 2.913 -0.246 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -7.764 3.652 -0.073 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -7.139 3.485 1.314 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.632 0.851 -1.544 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -4.838 0.945 -2.450 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.314 2.192 -2.873 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -6.447 2.278 -3.684 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.115 1.120 -4.076 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.645 -0.126 -3.667 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -5.510 -0.215 -2.860 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -1.312 -3.167 1.639 0.00 0.00 +0.058 C BRANCH 54 56 ATOM 55 C LIG 1 -1.301 -5.068 -0.010 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -1.963 -4.128 0.675 0.00 0.00 -0.032 C ENDBRANCH 54 56 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19