REMARK Name = BDB061426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.772 -1.247 2.119 0.00 0.00 +0.185 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.280 0.175 2.418 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -0.377 -0.885 1.859 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.151 -1.609 1.376 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.248 0.925 3.240 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 1.738 0.346 2.003 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 2.073 -0.060 0.564 0.00 0.00 +0.009 C BRANCH 7 8 ATOM 8 C LIG 1 1.233 0.694 -0.466 0.00 0.00 +0.004 C BRANCH 8 9 ATOM 9 C LIG 1 1.215 -0.008 -1.825 0.00 0.00 +0.041 C BRANCH 9 10 ATOM 10 C LIG 1 -0.009 0.437 -2.621 0.00 0.00 +0.229 C BRANCH 10 11 ATOM 11 O LIG 1 0.014 -0.178 -3.907 0.00 0.00 -0.488 OA BRANCH 11 13 ATOM 12 C LIG 1 -0.914 -0.278 -6.079 0.00 0.00 +0.164 A ATOM 13 C LIG 1 -1.047 0.104 -4.737 0.00 0.00 +0.163 A ATOM 14 C LIG 1 -2.233 0.714 -4.321 0.00 0.00 +0.062 A ATOM 15 C LIG 1 -3.291 0.968 -5.229 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -3.152 0.581 -6.566 0.00 0.00 +0.080 A ATOM 17 N LIG 1 -4.119 0.770 -7.469 0.00 0.00 -0.235 NA ATOM 18 C LIG 1 -5.249 1.343 -7.034 0.00 0.00 +0.223 A ATOM 19 N LIG 1 -5.499 1.755 -5.788 0.00 0.00 -0.220 NA ATOM 20 C LIG 1 -4.516 1.581 -4.888 0.00 0.00 +0.134 A ATOM 21 C LIG 1 -1.968 -0.029 -6.969 0.00 0.00 +0.078 A BRANCH 20 22 ATOM 22 N LIG 1 -4.694 2.045 -3.558 0.00 0.00 -0.299 N ATOM 23 H LIG 1 -3.921 2.656 -3.313 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 -5.880 2.382 -2.872 0.00 0.00 +0.034 A ATOM 25 C LIG 1 -5.788 3.183 -1.720 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -6.919 3.466 -0.950 0.00 0.00 +0.078 A ATOM 27 CL LIG 1 -6.755 4.439 0.462 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -8.155 2.941 -1.315 0.00 0.00 +0.142 A ATOM 29 F LIG 1 -9.254 3.196 -0.589 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -8.265 2.127 -2.437 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -7.130 1.840 -3.201 0.00 0.00 +0.026 A ENDBRANCH 22 24 ENDBRANCH 20 22 BRANCH 12 33 ATOM 32 C LIG 1 0.476 -1.203 -7.791 0.00 0.00 +0.277 C ATOM 33 O LIG 1 0.266 -0.888 -6.420 0.00 0.00 -0.491 OA ENDBRANCH 12 33 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 C LIG 1 -2.699 -0.230 1.425 0.00 0.00 +0.236 C ATOM 35 N LIG 1 -2.841 0.977 2.067 0.00 0.00 -0.314 N ATOM 36 H LIG 1 -2.239 1.165 2.871 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -3.199 -0.450 0.324 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.658 2.056 1.545 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 -2.904 3.381 1.579 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 -1.822 3.498 0.493 0.00 0.00 +0.002 C BRANCH 40 41 ATOM 41 C LIG 1 -0.513 4.130 0.982 0.00 0.00 +0.009 C BRANCH 41 42 ATOM 42 C LIG 1 -0.689 5.509 1.617 0.00 0.00 +0.096 C BRANCH 42 43 ATOM 43 C LIG 1 0.470 5.887 2.527 0.00 0.00 +0.216 C ATOM 44 N LIG 1 0.428 5.453 3.845 0.00 0.00 -0.298 N ATOM 45 C LIG 1 1.406 5.979 4.809 0.00 0.00 +0.126 C ATOM 46 C LIG 1 0.753 6.298 6.166 0.00 0.00 +0.127 C ATOM 47 N LIG 1 -0.133 5.233 6.659 0.00 0.00 -0.294 N ATOM 48 C LIG 1 -0.812 5.449 7.853 0.00 0.00 +0.249 C ATOM 49 O LIG 1 -0.623 6.432 8.565 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -0.229 4.043 5.809 0.00 0.00 +0.127 C ATOM 51 C LIG 1 -0.521 4.458 4.363 0.00 0.00 +0.126 C ATOM 52 O LIG 1 1.402 6.562 2.088 0.00 0.00 -0.276 OA BRANCH 48 53 ATOM 53 C LIG 1 -1.860 4.500 8.260 0.00 0.00 +0.072 A ATOM 54 C LIG 1 -1.734 3.803 9.455 0.00 0.00 +0.135 A ATOM 55 F LIG 1 -0.644 3.936 10.222 0.00 0.00 -0.205 F ATOM 56 C LIG 1 -2.732 2.922 9.857 0.00 0.00 +0.039 A ATOM 57 C LIG 1 -3.867 2.741 9.059 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -4.025 3.454 7.860 0.00 0.00 -0.041 A ATOM 59 C LIG 1 -3.009 4.340 7.468 0.00 0.00 +0.020 A BRANCH 58 60 ATOM 60 C LIG 1 -5.240 3.190 6.996 0.00 0.00 +0.093 C BRANCH 60 61 ATOM 61 C LIG 1 -5.681 4.369 6.139 0.00 0.00 +0.074 A ATOM 62 C LIG 1 -6.418 5.499 6.759 0.00 0.00 +0.011 A ATOM 63 C LIG 1 -6.780 6.557 5.927 0.00 0.00 +0.050 A ATOM 64 C LIG 1 -7.468 7.663 6.437 0.00 0.00 +0.014 A ATOM 65 C LIG 1 -7.785 7.719 7.793 0.00 0.00 +0.001 A ATOM 66 C LIG 1 -7.423 6.665 8.633 0.00 0.00 +0.001 A ATOM 67 C LIG 1 -6.435 6.493 4.497 0.00 0.00 +0.272 A ATOM 68 O LIG 1 -6.737 7.396 3.724 0.00 0.00 -0.266 OA ATOM 69 N LIG 1 -5.751 5.374 4.088 0.00 0.00 -0.242 N ATOM 70 H LIG 1 -5.536 5.309 3.098 0.00 0.00 +0.192 HD ATOM 71 C LIG 1 -6.741 5.555 8.121 0.00 0.00 +0.010 A ATOM 72 N LIG 1 -5.370 4.332 4.875 0.00 0.00 -0.175 NA ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 48 53 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 34 BRANCH 1 73 ATOM 73 C LIG 1 -2.115 -1.507 3.595 0.00 0.00 +0.192 C BRANCH 73 74 ATOM 74 O LIG 1 -1.688 -2.797 4.067 0.00 0.00 -0.371 OA BRANCH 74 75 ATOM 75 C LIG 1 -0.299 -2.893 4.417 0.00 0.00 +0.218 C BRANCH 75 76 ATOM 76 C LIG 1 0.576 -3.405 3.322 0.00 0.00 +0.108 A ATOM 77 N LIG 1 0.069 -3.706 2.083 0.00 0.00 -0.132 NA ATOM 78 N LIG 1 1.077 -3.976 1.273 0.00 0.00 -0.065 NA ATOM 79 N LIG 1 2.199 -3.980 2.009 0.00 0.00 -0.251 N ATOM 80 C LIG 1 1.947 -3.590 3.292 0.00 0.00 +0.136 A BRANCH 79 81 ATOM 81 C LIG 1 3.473 -4.234 1.367 0.00 0.00 +0.145 C BRANCH 81 82 ATOM 82 C LIG 1 3.515 -5.594 0.657 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 C LIG 1 4.657 -5.709 -0.349 0.00 0.00 +0.097 C BRANCH 83 84 ATOM 84 C LIG 1 4.517 -4.686 -1.455 0.00 0.00 +0.214 C ATOM 85 N LIG 1 3.660 -4.896 -2.487 0.00 0.00 -0.304 N ATOM 86 H LIG 1 3.607 -4.080 -3.082 0.00 0.00 +0.149 HD ATOM 87 O LIG 1 5.112 -3.611 -1.392 0.00 0.00 -0.276 OA BRANCH 85 88 ATOM 88 C LIG 1 3.257 -6.164 -3.133 0.00 0.00 +0.164 C BRANCH 88 89 ATOM 89 C LIG 1 4.192 -6.361 -4.388 0.00 0.00 +0.237 C ATOM 90 N LIG 1 5.569 -6.189 -4.147 0.00 0.00 -0.286 N ATOM 91 C LIG 1 6.460 -6.080 -5.314 0.00 0.00 +0.164 C ATOM 92 C LIG 1 6.965 -7.504 -5.527 0.00 0.00 +0.065 C ATOM 93 C LIG 1 7.197 -7.968 -4.091 0.00 0.00 +0.134 C ATOM 94 C LIG 1 6.157 -7.194 -3.254 0.00 0.00 +0.140 C ATOM 95 O LIG 1 3.781 -6.661 -5.504 0.00 0.00 -0.274 OA BRANCH 91 96 ATOM 96 C LIG 1 6.091 -5.330 -6.617 0.00 0.00 +0.234 C ATOM 97 N LIG 1 5.587 -4.061 -6.556 0.00 0.00 -0.310 N ATOM 98 H LIG 1 5.365 -3.678 -7.465 0.00 0.00 +0.149 HD ATOM 99 O LIG 1 6.424 -5.765 -7.722 0.00 0.00 -0.274 OA BRANCH 97 100 ATOM 100 C LIG 1 5.116 -3.357 -5.390 0.00 0.00 +0.139 C BRANCH 100 101 ATOM 101 C LIG 1 4.923 -1.884 -5.630 0.00 0.00 -0.030 A ATOM 102 C LIG 1 3.705 -1.274 -5.303 0.00 0.00 +0.006 A ATOM 103 C LIG 1 3.522 0.098 -5.492 0.00 0.00 +0.009 A ATOM 104 C LIG 1 4.550 0.894 -6.010 0.00 0.00 -0.010 A ATOM 105 C LIG 1 5.772 0.285 -6.327 0.00 0.00 +0.009 A ATOM 106 C LIG 1 5.959 -1.088 -6.133 0.00 0.00 +0.006 A BRANCH 104 107 ATOM 107 C LIG 1 4.358 2.333 -6.214 0.00 0.00 +0.042 A ATOM 108 C LIG 1 5.128 3.417 -5.811 0.00 0.00 +0.053 A ATOM 109 C LIG 1 6.377 3.386 -5.003 0.00 0.00 +0.067 C ATOM 110 N LIG 1 4.651 4.659 -6.210 0.00 0.00 -0.252 NA ATOM 111 C LIG 1 3.538 4.509 -6.890 0.00 0.00 +0.156 A ATOM 112 S LIG 1 2.998 2.901 -7.108 0.00 0.00 -0.075 S ENDBRANCH 104 107 ENDBRANCH 100 101 ENDBRANCH 97 100 ENDBRANCH 91 96 BRANCH 93 113 ATOM 113 O LIG 1 8.521 -7.657 -3.664 0.00 0.00 -0.390 OA ATOM 114 H LIG 1 8.673 -6.701 -3.752 0.00 0.00 +0.210 HD ENDBRANCH 93 113 ENDBRANCH 88 89 BRANCH 88 115 ATOM 115 C LIG 1 1.722 -6.171 -3.461 0.00 0.00 -0.011 C ATOM 116 C LIG 1 1.316 -5.066 -4.458 0.00 0.00 +0.013 C ATOM 117 C LIG 1 0.912 -5.942 -2.162 0.00 0.00 +0.013 C ATOM 118 C LIG 1 1.287 -7.544 -4.015 0.00 0.00 +0.013 C ENDBRANCH 88 115 ENDBRANCH 85 88 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 79 81 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 1 73 TORSDOF 37