REMARK Name = BDB055901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.909 -2.624 0.290 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.267 -3.344 0.955 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.273 -3.181 2.478 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 0.497 -1.749 2.957 0.00 0.00 +0.106 C BRANCH 4 16 ATOM 5 C LIG 1 5.469 -0.535 0.984 0.00 0.00 +0.176 C ATOM 6 C LIG 1 6.297 0.752 1.004 0.00 0.00 +0.238 C ATOM 7 O LIG 1 7.051 1.051 1.927 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 6.202 1.485 -0.190 0.00 0.00 -0.285 N ATOM 9 C LIG 1 5.135 2.479 -0.199 0.00 0.00 +0.078 C ATOM 10 C LIG 1 5.776 3.736 0.416 0.00 0.00 +0.025 C ATOM 11 C LIG 1 7.290 3.541 0.221 0.00 0.00 +0.034 C ATOM 12 C LIG 1 3.757 2.102 0.375 0.00 0.00 +0.041 C ATOM 13 C LIG 1 3.679 1.781 1.877 0.00 0.00 +0.111 C ATOM 14 N LIG 1 3.407 0.364 2.153 0.00 0.00 -0.283 N ATOM 15 C LIG 1 2.070 -0.006 2.234 0.00 0.00 +0.302 C ATOM 16 N LIG 1 1.835 -1.279 2.668 0.00 0.00 -0.299 N ATOM 17 H LIG 1 2.549 -1.676 3.256 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.156 0.772 1.952 0.00 0.00 -0.253 OA ATOM 19 C LIG 1 7.420 2.223 -0.543 0.00 0.00 +0.162 C ATOM 20 C LIG 1 4.569 -0.555 2.230 0.00 0.00 +0.141 C BRANCH 19 21 ATOM 21 C LIG 1 8.739 1.423 -0.377 0.00 0.00 +0.234 C ATOM 22 N LIG 1 9.877 2.194 -0.415 0.00 0.00 -0.303 N ATOM 23 H LIG 1 9.806 3.200 -0.398 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 8.766 0.193 -0.285 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 11.189 1.630 -0.132 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 11.877 1.059 -1.368 0.00 0.00 -0.023 A ATOM 27 C LIG 1 11.525 1.437 -2.676 0.00 0.00 +0.006 A ATOM 28 C LIG 1 12.181 0.878 -3.779 0.00 0.00 +0.000 A ATOM 29 C LIG 1 13.197 -0.059 -3.590 0.00 0.00 +0.000 A ATOM 30 C LIG 1 13.573 -0.427 -2.300 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.923 0.132 -1.197 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 12.006 2.668 0.631 0.00 0.00 -0.023 A ATOM 33 C LIG 1 12.800 3.628 -0.021 0.00 0.00 +0.006 A ATOM 34 C LIG 1 13.485 4.602 0.709 0.00 0.00 +0.000 A ATOM 35 C LIG 1 13.377 4.639 2.099 0.00 0.00 +0.000 A ATOM 36 C LIG 1 12.582 3.705 2.759 0.00 0.00 +0.000 A ATOM 37 C LIG 1 11.899 2.727 2.032 0.00 0.00 +0.006 A ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 5 39 ATOM 38 C LIG 1 6.124 -2.872 0.515 0.00 0.00 +0.230 C ATOM 39 N LIG 1 6.465 -1.609 0.957 0.00 0.00 -0.301 N ATOM 40 H LIG 1 7.430 -1.303 0.840 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 4.944 -3.179 0.337 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 7.316 -3.871 0.358 0.00 0.00 +0.137 C ATOM 43 C LIG 1 8.611 -3.241 -0.150 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 6.688 -4.732 -1.867 0.00 0.00 +0.101 C ATOM 45 N LIG 1 6.934 -5.048 -0.463 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 7.666 -5.754 -0.410 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 5 39 ENDBRANCH 4 16 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -0.953 -2.821 -1.224 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 0.246 -2.273 -2.006 0.00 0.00 +0.002 C BRANCH 48 49 ATOM 49 C LIG 1 0.665 -0.824 -1.733 0.00 0.00 +0.019 C BRANCH 49 50 ATOM 50 C LIG 1 -0.240 0.251 -2.340 0.00 0.00 +0.106 C BRANCH 50 51 ATOM 51 N LIG 1 -1.476 0.458 -1.612 0.00 0.00 -0.299 N ATOM 52 H LIG 1 -1.406 0.591 -0.613 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -2.692 0.100 -2.131 0.00 0.00 +0.302 C ATOM 54 N LIG 1 -3.786 0.400 -1.331 0.00 0.00 -0.283 N ATOM 55 C LIG 1 -5.091 -0.148 -1.740 0.00 0.00 +0.141 C ATOM 56 C LIG 1 -5.937 -0.681 -0.575 0.00 0.00 +0.176 C ATOM 57 C LIG 1 -6.587 0.511 0.154 0.00 0.00 +0.238 C ATOM 58 O LIG 1 -7.321 1.321 -0.414 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -6.337 0.537 1.531 0.00 0.00 -0.285 N ATOM 60 C LIG 1 -5.074 1.179 1.919 0.00 0.00 +0.078 C ATOM 61 C LIG 1 -5.452 2.657 2.143 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -6.975 2.645 2.383 0.00 0.00 +0.034 C ATOM 63 C LIG 1 -3.794 0.956 1.094 0.00 0.00 +0.041 C ATOM 64 C LIG 1 -7.345 1.166 2.399 0.00 0.00 +0.162 C ATOM 65 C LIG 1 -3.786 1.488 -0.343 0.00 0.00 +0.111 C ATOM 66 O LIG 1 -2.809 -0.460 -3.220 0.00 0.00 -0.253 OA BRANCH 64 67 ATOM 67 C LIG 1 -8.870 0.909 2.317 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -9.433 0.823 1.076 0.00 0.00 -0.303 N ATOM 69 H LIG 1 -8.842 1.048 0.282 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -9.557 0.925 3.341 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 -10.868 0.830 0.856 0.00 0.00 +0.134 C BRANCH 71 72 ATOM 72 C LIG 1 -11.235 0.060 -0.413 0.00 0.00 -0.023 A ATOM 73 C LIG 1 -12.173 -0.985 -0.348 0.00 0.00 +0.006 A ATOM 74 C LIG 1 -12.566 -1.674 -1.499 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -12.028 -1.330 -2.737 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -11.092 -0.302 -2.824 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -10.697 0.383 -1.670 0.00 0.00 +0.006 A ENDBRANCH 71 72 BRANCH 71 78 ATOM 78 C LIG 1 -11.448 2.245 0.846 0.00 0.00 -0.023 A ATOM 79 C LIG 1 -10.764 3.333 0.277 0.00 0.00 +0.006 A ATOM 80 C LIG 1 -11.348 4.600 0.249 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -12.618 4.798 0.782 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -13.309 3.731 1.351 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -12.730 2.463 1.383 0.00 0.00 +0.006 A ENDBRANCH 71 78 ENDBRANCH 68 71 ENDBRANCH 64 67 BRANCH 56 84 ATOM 84 N LIG 1 -7.036 -1.522 -1.034 0.00 0.00 -0.301 N ATOM 85 H LIG 1 -7.173 -1.719 -2.026 0.00 0.00 +0.150 HD ATOM 86 C LIG 1 -7.740 -2.335 -0.169 0.00 0.00 +0.230 C ATOM 87 O LIG 1 -7.548 -2.357 1.040 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 C LIG 1 -8.819 -3.170 -0.886 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -9.555 -4.117 0.058 0.00 0.00 +0.034 C BRANCH 88 90 ATOM 90 N LIG 1 -8.262 -3.816 -2.103 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 -9.039 -4.228 -2.622 0.00 0.00 +0.122 HD ATOM 92 C LIG 1 -7.290 -4.864 -1.807 0.00 0.00 +0.101 C ENDBRANCH 88 90 ENDBRANCH 86 88 ENDBRANCH 56 84 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23