REMARK Name = BDB017486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.307 0.815 -1.251 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.356 0.174 -0.823 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.247 1.839 -2.001 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.355 2.610 -2.742 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.842 2.020 -0.512 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.453 1.361 -1.690 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.676 -0.097 -1.889 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.786 -0.863 -0.896 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.349 -0.372 -0.967 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -4.042 0.865 -1.574 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -2.702 1.267 -1.678 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.672 0.480 -1.154 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -1.996 -0.709 -0.498 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.322 -1.136 -0.404 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.128 1.746 -2.174 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -6.083 2.811 0.064 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -8.137 -0.578 -2.071 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.382 -1.913 -1.854 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.629 -2.570 -1.710 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -9.011 0.179 -2.494 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.723 -2.481 -1.974 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.914 -3.280 -3.255 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -11.029 -4.139 -3.326 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -11.273 -4.882 -4.489 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.409 -4.785 -5.579 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.312 -3.926 -5.523 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.002 -4.174 -2.178 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.327 -4.116 -0.807 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.074 -3.169 -4.374 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -9.968 -3.409 -0.775 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -8.261 1.805 0.083 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -7.974 0.362 2.090 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -8.035 1.614 1.523 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -7.500 2.348 1.976 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -8.253 -0.670 1.477 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -7.507 0.342 3.561 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -6.146 -0.356 3.602 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -8.235 -0.417 5.773 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -8.552 -0.331 4.358 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -8.706 -1.265 3.972 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -9.230 3.007 -0.183 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -10.639 2.637 0.339 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -8.785 4.304 0.526 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.342 3.311 -1.690 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 1.773 1.843 -1.946 0.00 0.00 +0.200 C BRANCH 45 46 ATOM 46 N LIG 1 2.308 1.516 -0.624 0.00 0.00 -0.306 N ATOM 47 H LIG 1 1.853 1.971 0.154 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.673 1.283 -0.531 0.00 0.00 +0.225 C ATOM 49 O LIG 1 4.338 1.093 -1.549 0.00 0.00 -0.275 OA BRANCH 48 50 ATOM 50 C LIG 1 4.279 1.234 0.887 0.00 0.00 +0.087 C ATOM 51 C LIG 1 4.155 -0.138 1.518 0.00 0.00 -0.010 A ATOM 52 C LIG 1 5.409 -0.697 1.774 0.00 0.00 +0.041 A ATOM 53 C LIG 1 5.523 -1.954 2.352 0.00 0.00 +0.027 A ATOM 54 C LIG 1 4.360 -2.670 2.688 0.00 0.00 -0.041 A ATOM 55 C LIG 1 3.100 -2.097 2.427 0.00 0.00 +0.004 A ATOM 56 N LIG 1 6.438 0.174 1.364 0.00 0.00 -0.269 N ATOM 57 C LIG 1 7.802 -0.079 1.447 0.00 0.00 +0.234 C ATOM 58 O LIG 1 8.295 -1.088 1.962 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 2.991 -0.828 1.845 0.00 0.00 +0.007 A ATOM 60 C LIG 1 5.825 1.386 0.793 0.00 0.00 +0.134 C ATOM 61 C LIG 1 3.712 2.317 1.811 0.00 0.00 +0.027 C BRANCH 54 62 ATOM 62 C LIG 1 4.475 -4.052 3.304 0.00 0.00 +0.070 C BRANCH 62 63 ATOM 63 C LIG 1 4.959 -5.110 2.333 0.00 0.00 -0.043 A ATOM 64 C LIG 1 4.083 -5.660 1.387 0.00 0.00 +0.007 A ATOM 65 C LIG 1 4.536 -6.618 0.479 0.00 0.00 +0.038 A ATOM 66 C LIG 1 5.863 -7.024 0.511 0.00 0.00 +0.123 A ATOM 67 F LIG 1 6.294 -7.939 -0.369 0.00 0.00 -0.205 F ATOM 68 C LIG 1 6.749 -6.496 1.442 0.00 0.00 +0.038 A ATOM 69 C LIG 1 6.298 -5.542 2.359 0.00 0.00 +0.007 A ENDBRANCH 62 63 ENDBRANCH 54 62 BRANCH 57 70 ATOM 70 C LIG 1 8.743 0.987 0.843 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 N LIG 1 8.679 1.014 -0.632 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 9.577 2.026 -1.279 0.00 0.00 +0.085 C ATOM 73 C LIG 1 10.947 1.456 -1.765 0.00 0.00 +0.101 C ATOM 74 N LIG 1 11.433 0.277 -1.023 0.00 0.00 -0.311 NA ATOM 75 H LIG 1 11.522 0.565 -0.048 0.00 0.00 +0.122 HD ATOM 76 C LIG 1 10.420 -0.808 -1.050 0.00 0.00 +0.065 C ATOM 77 C LIG 1 10.795 -1.837 -2.118 0.00 0.00 +0.025 C ATOM 78 C LIG 1 8.960 -0.310 -1.240 0.00 0.00 +0.103 C BRANCH 72 79 ATOM 79 C LIG 1 9.646 3.444 -0.605 0.00 0.00 +0.105 C BRANCH 79 80 ATOM 80 N LIG 1 10.381 3.579 0.680 0.00 0.00 -0.294 NA ATOM 81 C LIG 1 11.795 4.016 0.467 0.00 0.00 +0.079 C ATOM 82 C LIG 1 12.711 3.133 1.314 0.00 0.00 +0.026 C ATOM 83 C LIG 1 12.072 5.507 0.801 0.00 0.00 +0.178 C ATOM 84 O LIG 1 11.014 6.339 0.318 0.00 0.00 -0.377 OA ATOM 85 C LIG 1 9.766 6.027 0.952 0.00 0.00 +0.175 C ATOM 86 C LIG 1 9.708 4.595 1.527 0.00 0.00 +0.113 C ENDBRANCH 79 80 ENDBRANCH 72 79 ENDBRANCH 70 71 ENDBRANCH 57 70 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 3 45 TORSDOF 17