REMARK Name = BDB012040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.850 -2.630 -0.202 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -2.602 -1.518 -1.018 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.337 -1.331 -1.587 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.302 -2.247 -1.348 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -0.552 -3.349 -0.521 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.816 -3.538 0.050 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -5.257 -2.259 -0.141 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -5.179 -2.013 -1.123 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.163 -2.838 0.471 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -4.237 -3.487 1.507 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -9.908 -0.743 0.306 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -8.562 -0.938 0.558 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -8.050 -1.002 1.940 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -6.603 -1.487 1.791 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -6.573 -2.265 0.478 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -7.622 -1.544 -0.372 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -10.672 -0.437 1.231 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.992 0.301 2.774 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.818 1.324 2.379 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.620 1.065 1.810 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.274 0.388 3.771 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.888 2.569 3.124 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.199 3.702 2.164 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.459 4.329 2.140 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.697 5.359 1.215 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.707 5.754 0.313 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.460 5.133 0.337 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.532 3.979 3.141 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -11.332 2.603 3.768 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.205 4.114 1.257 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -9.901 2.462 4.274 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -10.434 -0.791 -1.163 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -10.291 0.558 -1.962 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -9.705 1.708 -1.120 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -11.636 1.066 -2.530 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -9.357 0.318 -3.169 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 37 C LIG 1 -12.198 -2.553 -1.226 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -11.819 -1.235 -1.044 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -12.459 -0.692 -0.467 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -11.452 -3.413 -1.688 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -13.633 -2.849 -0.721 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -14.169 -4.171 -1.262 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -14.873 -1.463 -2.345 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -14.539 -1.690 -0.942 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -15.406 -1.855 -0.433 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 32 38 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 1.063 -2.034 -1.962 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 1.601 -0.810 -1.455 0.00 0.00 -0.487 OA BRANCH 47 48 ATOM 48 C LIG 1 2.920 -0.566 -1.711 0.00 0.00 +0.121 A ATOM 49 C LIG 1 3.490 0.444 -0.929 0.00 0.00 +0.046 A ATOM 50 C LIG 1 4.845 0.764 -1.063 0.00 0.00 +0.009 A ATOM 51 C LIG 1 5.640 0.096 -2.001 0.00 0.00 -0.028 A ATOM 52 C LIG 1 5.053 -0.888 -2.804 0.00 0.00 +0.009 A ATOM 53 C LIG 1 3.702 -1.220 -2.660 0.00 0.00 +0.046 A BRANCH 51 54 ATOM 54 C LIG 1 7.124 0.380 -2.095 0.00 0.00 +0.165 C BRANCH 54 55 ATOM 55 N LIG 1 7.898 -0.325 -1.062 0.00 0.00 -0.216 N ATOM 56 C LIG 1 8.493 0.401 -0.046 0.00 0.00 +0.236 C ATOM 57 O LIG 1 8.693 1.616 -0.210 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 8.802 -0.188 1.352 0.00 0.00 +0.088 C ATOM 59 C LIG 1 10.046 0.552 1.920 0.00 0.00 +0.087 C ATOM 60 C LIG 1 10.408 0.105 3.341 0.00 0.00 +0.013 C ATOM 61 C LIG 1 10.532 -1.410 3.461 0.00 0.00 +0.001 C ATOM 62 C LIG 1 9.266 -2.102 2.978 0.00 0.00 +0.001 C ATOM 63 C LIG 1 8.891 -1.702 1.553 0.00 0.00 +0.013 C BRANCH 59 64 ATOM 64 C LIG 1 11.256 0.391 1.001 0.00 0.00 +0.217 C ATOM 65 N LIG 1 12.214 1.365 1.148 0.00 0.00 -0.308 N ATOM 66 H LIG 1 12.062 2.147 1.774 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 11.375 -0.549 0.219 0.00 0.00 -0.275 OA BRANCH 65 68 ATOM 68 C LIG 1 13.442 1.354 0.368 0.00 0.00 +0.103 C ATOM 69 C LIG 1 13.846 2.777 0.032 0.00 0.00 -0.024 A ATOM 70 C LIG 1 14.949 3.401 0.643 0.00 0.00 -0.042 A ATOM 71 C LIG 1 15.279 4.716 0.288 0.00 0.00 +0.004 A ATOM 72 C LIG 1 14.510 5.418 -0.638 0.00 0.00 +0.000 A ATOM 73 C LIG 1 13.403 4.815 -1.230 0.00 0.00 +0.000 A ATOM 74 C LIG 1 15.834 2.663 1.616 0.00 0.00 +0.035 C ATOM 75 C LIG 1 15.171 1.425 2.218 0.00 0.00 +0.007 C ATOM 76 C LIG 1 13.077 3.502 -0.896 0.00 0.00 +0.006 A ATOM 77 C LIG 1 14.540 0.580 1.113 0.00 0.00 +0.027 C ENDBRANCH 65 68 ENDBRANCH 59 64 ENDBRANCH 56 58 BRANCH 55 78 ATOM 78 N LIG 1 7.654 -1.702 -1.006 0.00 0.00 -0.230 N ATOM 79 H LIG 1 6.765 -1.987 -0.604 0.00 0.00 +0.173 HD ATOM 80 C LIG 1 8.272 -2.649 -1.789 0.00 0.00 +0.246 C ATOM 81 O LIG 1 7.766 -3.775 -1.851 0.00 0.00 -0.273 OA BRANCH 80 82 ATOM 82 C LIG 1 9.551 -2.302 -2.579 0.00 0.00 +0.139 C ATOM 83 C LIG 1 9.190 -2.104 -4.054 0.00 0.00 +0.034 C BRANCH 82 84 ATOM 84 N LIG 1 10.504 -3.439 -2.554 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 9.964 -4.295 -2.718 0.00 0.00 +0.122 HD ATOM 86 C LIG 1 11.178 -3.560 -1.274 0.00 0.00 +0.101 C ENDBRANCH 82 84 ENDBRANCH 80 82 ENDBRANCH 55 78 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20