REMARK Name = BDB057108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.797 2.793 -0.065 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -3.518 2.280 -1.327 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -3.040 2.418 -2.457 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.761 1.719 -1.232 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.056 1.344 -2.131 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.357 1.048 -0.068 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -4.918 -0.428 -0.188 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.880 -1.010 -1.274 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.504 -1.038 1.012 0.00 0.00 -0.288 N ATOM 10 C LIG 1 -3.627 -2.215 0.854 0.00 0.00 +0.162 C ATOM 11 C LIG 1 -4.612 -3.353 0.615 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -5.877 -2.920 1.379 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -2.429 -1.969 -0.102 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -2.042 -0.822 -0.370 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -1.650 -2.981 -0.569 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -0.917 -2.633 -1.183 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -1.579 -4.386 -0.178 0.00 0.00 +0.159 C ATOM 18 C LIG 1 -0.107 -4.841 0.026 0.00 0.00 +0.234 C ATOM 19 O LIG 1 0.316 -5.917 -0.399 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 0.761 -4.105 0.778 0.00 0.00 -0.300 N ATOM 21 H LIG 1 1.703 -4.492 0.782 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 0.534 -2.876 1.571 0.00 0.00 +0.187 C ATOM 23 C LIG 1 1.157 -1.656 0.852 0.00 0.00 +0.236 C ATOM 24 O LIG 1 1.325 -0.569 1.393 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 1.442 -1.853 -0.488 0.00 0.00 -0.305 N ATOM 26 H LIG 1 1.577 -2.824 -0.755 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.324 -0.919 -1.177 0.00 0.00 +0.200 C ATOM 28 C LIG 1 3.737 -1.487 -1.061 0.00 0.00 +0.231 C ATOM 29 O LIG 1 3.923 -2.709 -1.064 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.805 -0.654 -1.008 0.00 0.00 -0.303 N ATOM 31 H LIG 1 5.705 -1.133 -1.011 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.873 0.802 -0.867 0.00 0.00 +0.159 C ATOM 33 C LIG 1 6.291 1.222 -1.314 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.182 0.381 -1.469 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.612 2.537 -1.453 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.558 2.627 -1.822 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.733 3.663 -1.810 0.00 0.00 +0.169 C ATOM 38 C LIG 1 6.058 4.869 -0.920 0.00 0.00 +0.106 C ATOM 39 S LIG 1 4.996 6.337 -1.185 0.00 0.00 -0.117 S ATOM 40 C LIG 1 3.414 5.744 -0.608 0.00 0.00 +0.084 A ATOM 41 C LIG 1 2.348 5.648 -1.504 0.00 0.00 +0.176 A ATOM 42 C LIG 1 1.072 5.272 -1.079 0.00 0.00 +0.176 A ATOM 43 C LIG 1 0.814 4.968 0.260 0.00 0.00 +0.084 A ATOM 44 C LIG 1 1.891 5.054 1.152 0.00 0.00 +0.176 A ATOM 45 F LIG 1 1.716 4.771 2.452 0.00 0.00 -0.201 F ATOM 46 S LIG 1 -0.797 4.537 0.906 0.00 0.00 -0.117 S ATOM 47 F LIG 1 0.098 5.225 -1.999 0.00 0.00 -0.201 F ATOM 48 F LIG 1 2.547 5.896 -2.811 0.00 0.00 -0.201 F ATOM 49 C LIG 1 3.169 5.432 0.728 0.00 0.00 +0.176 A ATOM 50 F LIG 1 4.162 5.496 1.627 0.00 0.00 -0.201 F ATOM 51 C LIG 1 -5.602 -1.489 1.851 0.00 0.00 +0.109 C ATOM 52 C LIG 1 -1.569 3.624 -0.493 0.00 0.00 +0.106 C ENDROOT BRANCH 1 55 ATOM 53 C LIG 1 -1.940 0.586 2.919 0.00 0.00 +0.109 C ATOM 54 C LIG 1 -2.581 1.716 2.159 0.00 0.00 +0.211 C ATOM 55 N LIG 1 -2.402 1.678 0.798 0.00 0.00 -0.303 N ATOM 56 H LIG 1 -1.986 0.844 0.367 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -3.215 2.603 2.726 0.00 0.00 -0.276 OA ENDBRANCH 1 55 BRANCH 37 58 ATOM 58 C LIG 1 6.041 3.974 -3.289 0.00 0.00 +0.232 C ATOM 59 O LIG 1 7.137 3.752 -3.800 0.00 0.00 -0.274 OA ATOM 60 N LIG 1 5.034 4.526 -4.027 0.00 0.00 -0.328 N ATOM 61 H LIG 1 4.289 5.068 -3.602 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 5.288 4.802 -4.970 0.00 0.00 +0.145 HD ENDBRANCH 37 58 BRANCH 22 63 ATOM 63 C LIG 1 1.105 -3.064 2.996 0.00 0.00 +0.141 C ATOM 64 C LIG 1 0.635 -2.011 3.992 0.00 0.00 +0.040 C BRANCH 63 65 ATOM 65 O LIG 1 0.656 -4.331 3.513 0.00 0.00 -0.390 OA ATOM 66 H LIG 1 0.908 -5.017 2.867 0.00 0.00 +0.210 HD ENDBRANCH 63 65 ENDBRANCH 22 63 BRANCH 6 67 ATOM 67 C LIG 1 -6.868 1.236 -0.062 0.00 0.00 +0.152 C BRANCH 67 68 ATOM 68 C LIG 1 -7.601 0.224 -0.890 0.00 0.00 +0.307 C ATOM 69 O LIG 1 -8.221 -0.731 -0.452 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 O LIG 1 -7.491 0.443 -2.213 0.00 0.00 -0.481 OA ATOM 71 H LIG 1 -7.963 -0.310 -2.631 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 6 67 BRANCH 17 72 ATOM 72 C LIG 1 -2.298 -5.285 -1.201 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 C LIG 1 -1.796 -5.109 -2.640 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 C LIG 1 -2.447 -6.096 -3.573 0.00 0.00 +0.305 C ATOM 75 O LIG 1 -3.317 -6.906 -3.305 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 -1.961 -5.990 -4.828 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 -2.460 -6.661 -5.338 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 17 72 BRANCH 32 78 ATOM 78 C LIG 1 4.595 1.252 0.574 0.00 0.00 +0.043 C BRANCH 78 79 ATOM 79 C LIG 1 5.581 0.673 1.596 0.00 0.00 +0.123 C BRANCH 79 80 ATOM 80 C LIG 1 5.189 1.048 2.998 0.00 0.00 +0.305 C ATOM 81 O LIG 1 4.062 1.052 3.461 0.00 0.00 -0.251 OA BRANCH 80 82 ATOM 82 O LIG 1 6.251 1.369 3.759 0.00 0.00 -0.481 OA ATOM 83 H LIG 1 5.870 1.549 4.645 0.00 0.00 +0.295 HD ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 32 78 TORSDOF 15