REMARK Name = BDB060248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.427 0.566 1.505 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.982 0.842 0.990 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.927 0.028 1.336 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.965 -0.944 1.045 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.914 2.072 1.000 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.283 0.102 0.611 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -5.612 0.842 1.015 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.342 1.106 0.561 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.040 2.065 0.412 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.945 -0.282 1.385 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -8.723 0.980 0.439 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.910 1.595 1.364 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -6.576 2.051 0.992 0.00 0.00 +0.165 C ATOM 14 C LIG 1 -6.226 3.091 2.054 0.00 0.00 +0.070 C ATOM 15 C LIG 1 -6.937 2.566 3.293 0.00 0.00 +0.186 C ATOM 16 F LIG 1 -6.150 1.620 3.873 0.00 0.00 -0.244 F ATOM 17 C LIG 1 -8.207 1.910 2.757 0.00 0.00 +0.145 C ATOM 18 O LIG 1 -8.455 1.025 -0.766 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 -9.940 0.195 0.968 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 -12.261 -0.049 0.129 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -10.914 0.039 -0.110 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -10.526 -0.196 -1.023 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -12.739 0.070 1.260 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -13.144 -0.317 -1.105 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 -16.820 -1.202 -0.665 0.00 0.00 +0.109 C ATOM 26 C LIG 1 -15.480 -1.134 -1.347 0.00 0.00 +0.211 C ATOM 27 N LIG 1 -14.524 -0.448 -0.644 0.00 0.00 -0.304 N ATOM 28 H LIG 1 -14.688 -0.208 0.331 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -15.280 -1.654 -2.442 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 -12.984 0.741 -2.211 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 -13.079 2.223 -1.784 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -14.438 2.601 -1.194 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -12.780 3.119 -2.992 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 -9.529 -1.158 1.556 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 -8.710 -1.980 0.597 0.00 0.00 +0.307 C ATOM 36 O LIG 1 -8.781 -1.965 -0.621 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.864 -2.803 1.245 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -7.221 -3.116 0.556 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 -3.129 -0.623 -0.735 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 -4.326 -1.495 -1.132 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 -4.627 -2.637 -0.194 0.00 0.00 +0.305 C ATOM 42 O LIG 1 -5.679 -3.258 -0.142 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.586 -3.010 0.575 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.944 -3.758 1.099 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 1.321 0.017 0.370 0.00 0.00 +0.236 C ATOM 46 N LIG 1 2.596 0.540 0.342 0.00 0.00 -0.305 N ATOM 47 H LIG 1 2.954 0.879 1.237 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 0.905 -0.796 -0.456 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 3.589 0.062 -0.603 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 4.538 -0.955 0.040 0.00 0.00 +0.231 C ATOM 51 N LIG 1 5.362 -1.583 -0.869 0.00 0.00 -0.299 N ATOM 52 H LIG 1 5.465 -1.139 -1.775 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 4.582 -1.165 1.250 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 6.544 -2.304 -0.420 0.00 0.00 +0.190 C BRANCH 54 55 ATOM 55 C LIG 1 6.678 -3.609 -1.183 0.00 0.00 -0.018 A ATOM 56 C LIG 1 7.020 -3.628 -2.544 0.00 0.00 +0.006 A ATOM 57 C LIG 1 7.152 -4.836 -3.229 0.00 0.00 +0.000 A ATOM 58 C LIG 1 6.928 -6.040 -2.566 0.00 0.00 +0.000 A ATOM 59 C LIG 1 6.564 -6.037 -1.222 0.00 0.00 +0.000 A ATOM 60 C LIG 1 6.434 -4.829 -0.534 0.00 0.00 +0.006 A ENDBRANCH 54 55 BRANCH 54 61 ATOM 61 C LIG 1 7.779 -1.384 -0.624 0.00 0.00 +0.238 C ATOM 62 N LIG 1 8.944 -1.848 -0.042 0.00 0.00 -0.302 N ATOM 63 H LIG 1 8.868 -2.608 0.622 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 7.707 -0.339 -1.270 0.00 0.00 -0.273 OA BRANCH 62 65 ATOM 65 C LIG 1 10.220 -1.133 -0.117 0.00 0.00 +0.163 C BRANCH 65 66 ATOM 66 C LIG 1 10.151 0.266 0.550 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.225 1.099 0.341 0.00 0.00 -0.302 N ATOM 68 H LIG 1 11.887 0.921 -0.406 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 9.261 0.570 1.346 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 11.281 2.440 0.907 0.00 0.00 +0.159 C BRANCH 70 71 ATOM 71 C LIG 1 12.097 3.331 -0.045 0.00 0.00 +0.231 C ATOM 72 O LIG 1 12.731 2.883 -0.998 0.00 0.00 -0.274 OA ATOM 73 N LIG 1 12.090 4.668 0.223 0.00 0.00 -0.328 N ATOM 74 H LIG 1 12.545 5.266 -0.456 0.00 0.00 +0.145 HD ATOM 75 H LIG 1 11.375 5.087 0.804 0.00 0.00 +0.145 HD ENDBRANCH 70 71 BRANCH 70 76 ATOM 76 C LIG 1 11.816 2.458 2.349 0.00 0.00 +0.034 C BRANCH 76 77 ATOM 77 C LIG 1 13.328 2.196 2.537 0.00 0.00 -0.015 C ATOM 78 C LIG 1 13.776 0.813 2.064 0.00 0.00 +0.007 C ATOM 79 C LIG 1 13.688 2.363 4.019 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 70 76 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 80 ATOM 80 C LIG 1 10.958 -1.288 -1.464 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 10.335 -0.757 -2.733 0.00 0.00 -0.045 A ATOM 82 C LIG 1 9.941 -1.653 -3.741 0.00 0.00 +0.004 A ATOM 83 C LIG 1 9.402 -1.188 -4.943 0.00 0.00 +0.000 A ATOM 84 C LIG 1 9.256 0.180 -5.157 0.00 0.00 +0.000 A ATOM 85 C LIG 1 9.652 1.081 -4.171 0.00 0.00 +0.000 A ATOM 86 C LIG 1 10.192 0.617 -2.969 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 65 80 ENDBRANCH 62 65 ENDBRANCH 54 61 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 0.986 0.266 2.909 0.00 0.00 +0.141 C ATOM 88 C LIG 1 1.341 -1.199 3.144 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 O LIG 1 2.154 1.064 3.147 0.00 0.00 -0.390 OA ATOM 90 H LIG 1 1.890 1.792 3.744 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 33