REMARK Name = BDB004296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.197 0.931 0.875 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.875 1.760 -0.237 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.373 1.951 -0.007 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -3.026 0.641 0.063 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.351 -0.424 0.819 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.234 0.142 1.692 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.399 0.524 -0.168 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -5.295 1.610 -0.175 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -4.869 2.856 0.092 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.663 1.452 -0.419 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -7.210 0.189 -0.674 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.336 -0.903 -0.687 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.965 -0.733 -0.442 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.715 0.052 -0.908 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.546 -0.284 0.358 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.450 -1.786 0.640 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -9.992 -2.575 -0.426 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -9.654 -2.179 -1.692 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -9.977 -3.082 -2.707 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.686 -2.764 -4.029 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.082 -1.556 -4.354 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.768 -0.648 -3.342 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.056 -0.949 -2.000 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -9.273 0.615 1.553 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -9.996 1.812 1.687 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.758 2.676 2.757 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.790 2.359 3.706 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.060 1.179 3.585 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.299 0.312 2.516 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -9.981 -3.621 -5.048 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -10.396 -4.415 -4.673 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.891 0.025 0.248 0.00 0.00 +0.088 C BRANCH 32 36 ATOM 33 N LIG 1 4.528 -0.658 0.683 0.00 0.00 -0.323 N ATOM 34 C LIG 1 3.845 0.470 1.355 0.00 0.00 +0.120 C ATOM 35 C LIG 1 2.558 -0.026 2.064 0.00 0.00 +0.103 C ATOM 36 N LIG 1 1.615 -0.805 1.225 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 2.384 -1.882 0.548 0.00 0.00 +0.103 C ATOM 38 C LIG 1 3.635 -1.400 -0.228 0.00 0.00 +0.120 C BRANCH 33 40 ATOM 39 C LIG 1 6.247 -0.113 -1.085 0.00 0.00 +0.237 A ATOM 40 C LIG 1 5.823 -0.340 0.240 0.00 0.00 +0.092 A ATOM 41 C LIG 1 6.826 -0.243 1.221 0.00 0.00 +0.031 A ATOM 42 C LIG 1 8.145 0.046 0.882 0.00 0.00 +0.035 A ATOM 43 C LIG 1 8.446 0.237 -0.458 0.00 0.00 +0.129 A ATOM 44 N LIG 1 7.523 0.171 -1.442 0.00 0.00 -0.207 NA BRANCH 43 45 ATOM 45 C LIG 1 9.849 0.543 -0.897 0.00 0.00 +0.263 C ATOM 46 N LIG 1 10.863 -0.049 -0.156 0.00 0.00 -0.299 N ATOM 47 H LIG 1 10.603 -0.898 0.338 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 10.072 1.255 -1.870 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 12.243 -0.004 -0.638 0.00 0.00 +0.160 C ATOM 50 C LIG 1 13.038 -1.024 0.187 0.00 0.00 +0.240 C ATOM 51 O LIG 1 12.715 -2.211 0.244 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 14.039 -0.537 0.986 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.499 -1.237 1.554 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 14.019 0.705 1.564 0.00 0.00 +0.219 C ATOM 55 O LIG 1 14.598 0.912 2.627 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 13.170 1.755 0.890 0.00 0.00 +0.098 C ATOM 57 C LIG 1 12.885 1.382 -0.555 0.00 0.00 +0.041 C ENDBRANCH 46 49 ENDBRANCH 43 45 BRANCH 39 59 ATOM 58 C LIG 1 5.821 0.149 -3.384 0.00 0.00 +0.279 C ATOM 59 O LIG 1 5.299 -0.142 -2.091 0.00 0.00 -0.478 OA ENDBRANCH 39 59 ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 10