REMARK Name = BDB015310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.699 -2.332 -2.957 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.004 -1.883 -1.830 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.378 -1.629 -1.901 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.067 -1.813 -3.103 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.374 -2.253 -4.233 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.003 -2.504 -4.161 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.538 -1.629 -3.207 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.102 -0.648 -2.412 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.509 -0.128 -1.782 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.194 -2.349 -3.954 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.533 -0.657 -2.167 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.078 0.632 -1.554 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -7.236 0.205 -0.785 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -8.384 0.907 -0.505 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -9.378 0.320 -0.053 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -7.167 -1.217 -0.465 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.908 -1.738 -1.148 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.031 -1.364 1.060 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.043 -2.079 1.657 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.822 -2.409 1.097 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.106 -0.851 1.690 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.098 -2.290 3.093 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.537 -2.447 3.566 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.908 -3.462 4.470 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.239 -3.555 4.905 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.193 -2.637 4.473 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.829 -1.618 3.598 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.910 -4.474 4.969 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.474 -3.970 4.875 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.515 -1.519 3.156 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.193 -3.476 3.464 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.419 2.449 -0.700 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -8.056 3.250 0.596 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -8.547 4.712 0.478 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.677 2.643 1.869 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -6.524 3.280 0.771 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -9.790 2.735 -1.135 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -10.495 2.424 -0.481 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -10.106 2.672 -2.478 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -9.231 2.616 -3.345 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -11.614 2.791 -2.824 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -12.535 1.993 -1.904 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -11.828 2.490 -4.262 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -11.062 2.945 -4.756 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -11.764 1.066 -4.577 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 2.173 -2.677 -2.913 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.703 -2.724 -1.587 0.00 0.00 -0.487 OA BRANCH 47 56 ATOM 48 C LIG 1 8.767 1.462 0.880 0.00 0.00 +0.237 C ATOM 49 N LIG 1 7.666 0.659 0.595 0.00 0.00 -0.284 N ATOM 50 C LIG 1 7.801 -0.782 0.944 0.00 0.00 +0.167 C ATOM 51 C LIG 1 6.467 -1.487 1.247 0.00 0.00 +0.067 C ATOM 52 C LIG 1 5.421 -1.138 0.220 0.00 0.00 -0.037 A ATOM 53 C LIG 1 5.366 0.182 -0.237 0.00 0.00 -0.027 A ATOM 54 C LIG 1 4.394 0.543 -1.175 0.00 0.00 +0.009 A ATOM 55 C LIG 1 3.494 -0.409 -1.665 0.00 0.00 +0.046 A ATOM 56 C LIG 1 3.555 -1.727 -1.212 0.00 0.00 +0.121 A ATOM 57 C LIG 1 4.509 -2.084 -0.257 0.00 0.00 +0.049 A ATOM 58 C LIG 1 6.324 1.192 0.346 0.00 0.00 +0.144 C ATOM 59 O LIG 1 9.842 0.962 1.236 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 8.550 -1.575 -0.157 0.00 0.00 +0.234 C ATOM 61 N LIG 1 8.383 -1.075 -1.424 0.00 0.00 -0.307 N ATOM 62 H LIG 1 7.900 -0.188 -1.479 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 9.123 -2.634 0.095 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 8.957 -1.610 -2.648 0.00 0.00 +0.103 C ATOM 65 C LIG 1 8.431 -2.984 -3.009 0.00 0.00 -0.024 A ATOM 66 C LIG 1 9.297 -4.053 -3.303 0.00 0.00 -0.042 A ATOM 67 C LIG 1 8.764 -5.289 -3.692 0.00 0.00 +0.004 A ATOM 68 C LIG 1 7.380 -5.479 -3.761 0.00 0.00 +0.000 A ATOM 69 C LIG 1 6.519 -4.435 -3.455 0.00 0.00 +0.000 A ATOM 70 C LIG 1 10.789 -3.879 -3.265 0.00 0.00 +0.035 C ATOM 71 C LIG 1 11.234 -2.740 -2.354 0.00 0.00 +0.007 C ATOM 72 C LIG 1 7.040 -3.197 -3.088 0.00 0.00 +0.006 A ATOM 73 C LIG 1 10.488 -1.457 -2.697 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 8.653 3.008 0.741 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 9.329 3.579 -0.548 0.00 0.00 -0.011 C ATOM 76 C LIG 1 9.246 5.123 -0.526 0.00 0.00 +0.013 C ATOM 77 C LIG 1 10.812 3.174 -0.675 0.00 0.00 +0.013 C ATOM 78 C LIG 1 8.591 3.092 -1.808 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C LIG 1 8.525 3.626 3.126 0.00 0.00 +0.230 C ATOM 80 N LIG 1 9.280 3.517 1.965 0.00 0.00 -0.302 N ATOM 81 H LIG 1 10.247 3.246 2.092 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 7.310 3.478 3.126 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 9.378 3.898 4.386 0.00 0.00 +0.137 C ATOM 84 C LIG 1 10.026 2.604 4.878 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 7.647 3.858 6.143 0.00 0.00 +0.101 C ATOM 86 N LIG 1 8.649 4.643 5.434 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 9.322 4.983 6.116 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 48 74 ENDBRANCH 47 56 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19