REMARK Name = BDB013777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.567 0.427 -1.820 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.563 -0.103 -0.998 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.219 -0.093 -1.398 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.147 0.479 -2.617 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.846 1.060 -3.421 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.188 1.043 -3.022 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.535 0.405 -3.159 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.553 0.096 -2.278 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.427 0.329 -1.294 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.732 0.576 -4.359 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.914 -0.034 -2.767 0.00 0.00 +0.093 C ATOM 12 C LIG 1 4.762 -1.009 -1.938 0.00 0.00 +0.131 C ATOM 13 N LIG 1 6.025 -0.321 -1.758 0.00 0.00 -0.287 N ATOM 14 C LIG 1 7.202 -1.024 -1.692 0.00 0.00 +0.237 C ATOM 15 O LIG 1 7.206 -2.254 -1.553 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 5.778 1.117 -1.695 0.00 0.00 +0.164 C ATOM 17 C LIG 1 4.683 1.304 -2.754 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 5.261 1.508 -0.284 0.00 0.00 +0.234 C ATOM 19 N LIG 1 6.202 1.509 0.717 0.00 0.00 -0.307 N ATOM 20 H LIG 1 7.131 1.104 0.574 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.080 1.781 -0.077 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 5.843 1.818 2.100 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.084 2.199 2.894 0.00 0.00 -0.024 A ATOM 24 C LIG 1 7.632 1.343 3.871 0.00 0.00 -0.042 A ATOM 25 C LIG 1 8.782 1.743 4.570 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.406 2.955 4.282 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.883 3.794 3.302 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.988 0.024 4.224 0.00 0.00 +0.035 C ATOM 29 C LIG 1 5.999 -0.467 3.171 0.00 0.00 +0.007 C ATOM 30 C LIG 1 7.726 3.419 2.617 0.00 0.00 +0.006 A ATOM 31 C LIG 1 5.065 0.668 2.762 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 8.540 -0.264 -1.878 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 9.061 -0.280 -3.349 0.00 0.00 -0.011 C ATOM 34 C LIG 1 8.057 0.407 -4.293 0.00 0.00 +0.013 C ATOM 35 C LIG 1 10.390 0.509 -3.415 0.00 0.00 +0.013 C ATOM 36 C LIG 1 9.312 -1.703 -3.882 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 9.489 -0.891 -0.954 0.00 0.00 -0.302 N ATOM 38 H LIG 1 9.663 -1.878 -1.116 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 9.486 -0.500 0.371 0.00 0.00 +0.230 C ATOM 40 O LIG 1 8.800 0.441 0.768 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 10.379 -1.355 1.298 0.00 0.00 +0.137 C ATOM 42 C LIG 1 9.588 -2.582 1.755 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 10.809 -0.574 2.478 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 9.998 -0.043 2.807 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 11.849 0.394 2.132 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 -4.034 0.371 -1.435 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 -4.445 -0.883 -0.778 0.00 0.00 -0.289 N ATOM 48 C LIG 1 -5.188 -0.922 0.412 0.00 0.00 +0.237 C ATOM 49 O LIG 1 -5.690 -1.963 0.841 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -5.311 0.378 1.261 0.00 0.00 +0.167 C ATOM 51 N LIG 1 -6.372 0.267 2.308 0.00 0.00 -0.284 N ATOM 52 C LIG 1 -7.738 0.444 2.115 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -8.525 0.457 3.074 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -5.907 0.023 3.670 0.00 0.00 +0.144 C ATOM 55 C LIG 1 -4.949 1.117 4.066 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -3.954 1.473 3.141 0.00 0.00 -0.040 A ATOM 57 C LIG 1 -3.024 2.466 3.462 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -3.112 3.127 4.688 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -4.112 2.787 5.599 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -5.026 1.776 5.294 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -3.905 0.707 1.846 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 -8.315 0.675 0.687 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 -8.381 2.182 0.229 0.00 0.00 -0.011 C ATOM 64 C LIG 1 -7.726 3.162 1.226 0.00 0.00 +0.013 C ATOM 65 C LIG 1 -7.678 2.325 -1.140 0.00 0.00 +0.013 C ATOM 66 C LIG 1 -9.835 2.682 0.024 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 -9.665 0.084 0.778 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -10.183 0.400 1.592 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 -9.941 -1.198 0.369 0.00 0.00 +0.230 C ATOM 70 O LIG 1 -9.167 -1.883 -0.297 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 -11.330 -1.720 0.804 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -11.260 -2.154 2.264 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 -11.735 -2.883 -0.019 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 -10.903 -3.477 -0.116 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -12.157 -2.475 -1.355 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 -4.333 -2.103 -1.633 0.00 0.00 +0.106 C BRANCH 76 77 ATOM 77 C LIG 1 -5.454 -2.179 -2.660 0.00 0.00 -0.027 A ATOM 78 C LIG 1 -5.185 -1.911 -4.014 0.00 0.00 +0.005 A ATOM 79 C LIG 1 -6.202 -1.948 -4.972 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -7.505 -2.252 -4.589 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -7.786 -2.535 -3.256 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -6.767 -2.496 -2.297 0.00 0.00 +0.005 A ENDBRANCH 76 77 BRANCH 76 84 ATOM 83 C LIG 1 -3.503 -4.516 -1.792 0.00 0.00 +0.006 C ATOM 84 C LIG 1 -4.076 -3.432 -0.881 0.00 0.00 +0.024 C ENDBRANCH 76 84 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20