REMARK Name = BDB063402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.687 3.808 -0.139 0.00 0.00 +0.161 C ATOM 2 C LIG 1 -4.404 2.758 0.973 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.906 3.155 2.039 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.616 1.418 0.911 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.296 1.015 1.786 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.602 0.546 0.226 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -5.352 0.488 -1.285 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.787 1.357 -2.040 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.528 -0.464 -1.811 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.334 -0.326 -2.802 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.673 -1.472 -1.158 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.455 -1.712 -2.083 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.444 -1.270 -3.242 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.322 -2.352 -1.681 0.00 0.00 -0.305 N ATOM 15 H LIG 1 -0.681 -2.443 -2.466 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -1.118 -3.305 -0.602 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -1.061 -2.651 0.782 0.00 0.00 +0.230 C ATOM 18 O LIG 1 -2.086 -2.341 1.393 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.148 -2.315 1.326 0.00 0.00 -0.313 N ATOM 20 H LIG 1 0.070 -1.867 2.235 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.474 -2.462 0.737 0.00 0.00 +0.117 C ATOM 22 C LIG 1 2.054 -3.877 0.897 0.00 0.00 +0.095 C ATOM 23 C LIG 1 2.790 -4.287 -0.378 0.00 0.00 +0.218 C ATOM 24 O LIG 1 2.290 -5.147 -1.111 0.00 0.00 -0.275 OA ATOM 25 N LIG 1 3.986 -3.760 -0.748 0.00 0.00 -0.303 N ATOM 26 H LIG 1 4.308 -4.193 -1.615 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 4.557 -2.416 -0.554 0.00 0.00 +0.163 C ATOM 28 C LIG 1 5.045 -1.918 -1.929 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.227 -2.720 -2.854 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.365 -0.621 -2.179 0.00 0.00 -0.309 N ATOM 31 H LIG 1 5.705 -0.554 -3.135 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.053 0.671 -1.570 0.00 0.00 +0.092 C ATOM 33 C LIG 1 6.295 1.474 -1.161 0.00 0.00 +0.131 C ATOM 34 N LIG 1 5.757 2.532 -0.309 0.00 0.00 -0.284 N ATOM 35 C LIG 1 4.406 2.197 0.160 0.00 0.00 +0.164 C ATOM 36 C LIG 1 4.351 2.211 1.702 0.00 0.00 +0.234 C ATOM 37 O LIG 1 5.083 1.482 2.382 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 3.422 2.976 2.346 0.00 0.00 -0.302 N ATOM 39 H LIG 1 3.575 2.949 3.353 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 2.904 4.270 1.873 0.00 0.00 +0.164 C ATOM 41 C LIG 1 1.395 4.408 2.127 0.00 0.00 +0.090 C ATOM 42 C LIG 1 0.616 4.671 0.884 0.00 0.00 +0.085 A ATOM 43 N LIG 1 1.159 5.340 -0.181 0.00 0.00 -0.134 NA ATOM 44 N LIG 1 0.235 5.445 -1.120 0.00 0.00 -0.065 NA ATOM 45 N LIG 1 -0.878 4.841 -0.665 0.00 0.00 -0.243 N ATOM 46 C LIG 1 -2.107 4.957 -1.409 0.00 0.00 +0.240 C ATOM 47 C LIG 1 -2.734 3.618 -1.720 0.00 0.00 +0.235 C ATOM 48 O LIG 1 -2.127 2.739 -2.328 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -0.688 4.338 0.588 0.00 0.00 +0.134 A ATOM 50 C LIG 1 6.168 3.856 -0.337 0.00 0.00 +0.247 C ATOM 51 O LIG 1 5.429 4.785 -0.023 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 4.182 0.754 -0.324 0.00 0.00 +0.055 C ATOM 53 N LIG 1 -4.043 3.402 -1.387 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.418 2.555 -1.811 0.00 0.00 +0.150 HD ENDROOT BRANCH 50 55 ATOM 55 C LIG 1 7.550 4.163 -0.770 0.00 0.00 +0.037 A ATOM 56 C LIG 1 7.759 5.178 -1.704 0.00 0.00 +0.013 A ATOM 57 C LIG 1 9.057 5.506 -2.091 0.00 0.00 +0.001 A ATOM 58 C LIG 1 10.139 4.824 -1.537 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.933 3.812 -0.597 0.00 0.00 +0.001 A ATOM 60 C LIG 1 8.637 3.483 -0.206 0.00 0.00 +0.013 A ENDBRANCH 50 55 BRANCH 40 61 ATOM 61 C LIG 1 3.654 5.362 2.652 0.00 0.00 +0.231 C ATOM 62 O LIG 1 3.951 5.255 3.841 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 3.948 6.495 1.949 0.00 0.00 -0.328 N ATOM 64 H LIG 1 4.561 7.142 2.433 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 4.161 6.375 0.957 0.00 0.00 +0.145 HD ENDBRANCH 40 61 BRANCH 1 67 ATOM 66 C LIG 1 -6.270 5.384 -1.330 0.00 0.00 +0.009 C ATOM 67 C LIG 1 -6.157 4.196 -0.363 0.00 0.00 +0.012 C ATOM 68 C LIG 1 -6.852 4.575 0.950 0.00 0.00 +0.009 C ENDBRANCH 1 67 BRANCH 22 69 ATOM 69 C LIG 1 2.888 -4.109 2.180 0.00 0.00 -0.004 C ATOM 70 C LIG 1 3.390 -5.559 2.279 0.00 0.00 +0.008 C ATOM 71 C LIG 1 2.110 -3.776 3.458 0.00 0.00 +0.008 C ENDBRANCH 22 69 BRANCH 6 72 ATOM 72 C LIG 1 -7.052 0.866 0.620 0.00 0.00 +0.069 C BRANCH 72 73 ATOM 73 C LIG 1 -8.110 -0.129 0.245 0.00 0.00 -0.020 A ATOM 74 C LIG 1 -9.490 -0.043 0.638 0.00 0.00 +0.003 A ATOM 75 C LIG 1 -10.161 -1.132 0.082 0.00 0.00 +0.047 A ATOM 76 C LIG 1 -11.531 -1.357 0.267 0.00 0.00 +0.026 A ATOM 77 C LIG 1 -12.244 -0.420 1.023 0.00 0.00 +0.002 A ATOM 78 C LIG 1 -11.607 0.688 1.584 0.00 0.00 +0.001 A ATOM 79 N LIG 1 -9.234 -1.846 -0.635 0.00 0.00 -0.360 N ATOM 80 H LIG 1 -9.438 -2.681 -1.165 0.00 0.00 +0.165 HD ATOM 81 C LIG 1 -10.232 0.883 1.405 0.00 0.00 +0.010 A ATOM 82 C LIG 1 -8.008 -1.247 -0.557 0.00 0.00 +0.087 A ENDBRANCH 72 73 ENDBRANCH 6 72 BRANCH 11 83 ATOM 83 C LIG 1 -4.450 -2.746 -0.768 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -5.224 -3.557 -1.787 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.154 -3.393 -3.172 0.00 0.00 +0.004 A ATOM 86 C LIG 1 -5.917 -4.195 -4.030 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -6.769 -5.169 -3.515 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -6.852 -5.351 -2.142 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -6.080 -4.560 -1.288 0.00 0.00 +0.004 A ENDBRANCH 83 84 ENDBRANCH 11 83 BRANCH 27 90 ATOM 90 C LIG 1 5.706 -2.341 0.476 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 6.607 -3.548 0.629 0.00 0.00 -0.045 A ATOM 92 C LIG 1 7.222 -4.170 -0.474 0.00 0.00 +0.016 A ATOM 93 C LIG 1 8.076 -5.275 -0.303 0.00 0.00 +0.055 A ATOM 94 C LIG 1 8.345 -5.734 0.994 0.00 0.00 +0.012 A ATOM 95 C LIG 1 7.754 -5.114 2.097 0.00 0.00 +0.001 A ATOM 96 C LIG 1 6.899 -4.026 1.917 0.00 0.00 +0.004 A BRANCH 93 97 ATOM 97 C LIG 1 8.732 -5.913 -1.503 0.00 0.00 +0.417 C ATOM 98 F LIG 1 7.911 -5.981 -2.593 0.00 0.00 -0.166 F ATOM 99 F LIG 1 9.846 -5.235 -1.906 0.00 0.00 -0.166 F ATOM 100 F LIG 1 9.142 -7.191 -1.276 0.00 0.00 -0.166 F ENDBRANCH 93 97 ENDBRANCH 90 91 ENDBRANCH 27 90 TORSDOF 11