REMARK Name = BDB020345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.914 -3.200 0.506 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -2.731 -2.477 0.498 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -2.285 -1.673 -0.638 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.564 -0.378 -0.213 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.537 -0.647 0.823 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.636 0.083 0.996 0.00 0.00 +0.233 C ATOM 7 O LIG 1 1.337 -0.057 2.006 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.989 -1.472 1.958 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.720 -2.744 1.517 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -4.222 -3.983 1.398 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.587 0.698 0.231 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -3.399 1.173 -0.778 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.478 0.675 -1.654 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -2.649 1.143 1.374 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.449 2.121 -0.477 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -5.020 2.601 -1.771 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -6.257 1.707 -2.552 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -6.329 2.819 -3.849 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -5.430 3.850 -3.696 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.673 3.724 -2.496 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -4.694 -2.937 -0.615 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -9.869 -5.319 -0.597 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -8.521 -4.647 -0.562 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -8.339 -3.355 -0.010 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -9.495 -2.576 0.567 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -7.048 -2.784 -0.030 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -6.772 -1.174 0.558 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -5.970 -3.508 -0.555 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -6.147 -4.775 -1.099 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -7.419 -5.341 -1.096 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 1.094 1.070 -0.111 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.574 1.082 -0.204 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.944 0.953 0.744 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 3.135 0.066 -1.106 0.00 0.00 +0.054 C ATOM 35 C LIG 1 2.955 -1.371 -0.578 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.035 -2.300 -1.121 0.00 0.00 +0.010 C ATOM 37 C LIG 1 5.431 -1.902 -0.593 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.771 -2.606 0.735 0.00 0.00 +0.091 C ATOM 39 N LIG 1 7.225 -2.504 0.754 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.689 -2.863 -0.580 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.545 -2.448 -1.512 0.00 0.00 +0.023 C ATOM 42 C LIG 1 5.556 -0.357 -0.428 0.00 0.00 +0.010 C ATOM 43 C LIG 1 4.620 0.392 -1.373 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.907 -3.146 1.873 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 7.710 -4.638 2.040 0.00 0.00 -0.033 A ATOM 46 C LIG 1 6.632 -5.137 2.789 0.00 0.00 +0.005 A ATOM 47 C LIG 1 6.449 -6.512 2.947 0.00 0.00 +0.000 A ATOM 48 C LIG 1 7.345 -7.406 2.364 0.00 0.00 +0.000 A ATOM 49 C LIG 1 8.424 -6.925 1.623 0.00 0.00 +0.000 A ATOM 50 C LIG 1 8.606 -5.550 1.464 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.596 2.477 0.263 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.880 3.520 -0.824 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.159 4.854 -0.582 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 0.658 5.593 0.670 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 0.019 6.875 0.967 0.00 0.00 -0.300 NA ATOM 56 C LIG 1 0.012 7.884 -0.092 0.00 0.00 +0.054 C ATOM 57 C LIG 1 1.395 8.417 -0.441 0.00 0.00 +0.024 C ATOM 58 C LIG 1 -0.870 8.958 0.537 0.00 0.00 +0.020 C ATOM 59 C LIG 1 -1.935 8.169 1.286 0.00 0.00 +0.017 C ATOM 60 C LIG 1 -1.353 6.769 1.459 0.00 0.00 +0.085 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 6 31 TORSDOF 15