REMARK Name = BDB057347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.057 -2.483 -0.067 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.066 -2.600 -1.016 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.254 -2.389 -1.990 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.871 -2.907 1.079 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.311 -1.626 -0.366 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C LIG 1 -4.107 0.517 0.561 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -3.050 -0.279 0.138 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.212 -0.166 0.697 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -5.267 0.302 0.228 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.698 1.559 1.642 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.732 2.687 1.696 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -3.677 0.798 2.981 0.00 0.00 +0.041 C BRANCH 10 14 ATOM 13 C LIG 1 -1.567 2.846 2.083 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -2.375 2.090 1.250 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -2.274 2.321 0.267 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.660 2.827 3.306 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -0.406 3.550 1.340 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 N LIG 1 -0.855 4.054 0.036 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -0.400 3.679 -0.792 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -1.765 5.074 -0.128 0.00 0.00 +0.234 C ATOM 21 O LIG 1 -2.243 5.703 0.814 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -2.161 5.345 -1.594 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N LIG 1 -3.598 5.649 -1.603 0.00 0.00 -0.304 N ATOM 24 H LIG 1 -3.891 6.444 -1.046 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -4.623 4.797 -1.868 0.00 0.00 +0.211 C ATOM 26 O LIG 1 -5.779 5.146 -1.644 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -4.300 3.458 -2.477 0.00 0.00 +0.109 C ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 -1.365 6.533 -2.147 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 0.005 6.176 -2.664 0.00 0.00 -0.045 A ATOM 30 C LIG 1 1.150 6.747 -2.101 0.00 0.00 +0.004 A ATOM 31 C LIG 1 2.412 6.461 -2.630 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.540 5.606 -3.724 0.00 0.00 +0.000 A ATOM 33 C LIG 1 1.405 5.033 -4.291 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.144 5.321 -3.765 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 35 ATOM 35 C LIG 1 0.321 4.572 2.224 0.00 0.00 +0.042 C BRANCH 35 36 ATOM 36 C LIG 1 1.613 5.121 1.612 0.00 0.00 +0.071 C BRANCH 36 38 ATOM 37 C LIG 1 4.335 4.947 1.210 0.00 0.00 +0.084 C ATOM 38 S LIG 1 2.916 3.849 1.475 0.00 0.00 -0.164 S ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 17 35 ENDBRANCH 13 17 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 39 ATOM 39 C LIG 1 -3.969 -1.743 -1.754 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -3.190 -1.343 -2.983 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -3.184 -2.201 -4.090 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -2.455 -1.883 -5.234 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -1.724 -0.691 -5.293 0.00 0.00 -0.036 A ATOM 44 C LIG 1 -1.774 0.193 -4.216 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -2.511 -0.126 -3.074 0.00 0.00 +0.004 A BRANCH 43 46 ATOM 46 C LIG 1 -0.822 -0.426 -6.473 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 P LIG 1 0.693 -1.385 -6.503 0.00 0.00 +0.332 P ATOM 48 O LIG 1 1.659 -1.134 -7.611 0.00 0.00 -0.258 OA BRANCH 47 49 ATOM 49 O LIG 1 1.367 -1.198 -5.053 0.00 0.00 -0.324 OA ATOM 50 H LIG 1 2.171 -1.731 -4.942 0.00 0.00 +0.220 HD ENDBRANCH 47 49 BRANCH 47 51 ATOM 51 O LIG 1 0.241 -2.923 -6.435 0.00 0.00 -0.324 OA ATOM 52 H LIG 1 0.978 -3.554 -6.549 0.00 0.00 +0.220 HD ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 5 39 ENDBRANCH 1 5 BRANCH 2 53 ATOM 53 C LIG 1 0.132 -3.391 -0.720 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 C LIG 1 1.331 -2.959 -1.592 0.00 0.00 +0.234 C ATOM 55 N LIG 1 2.381 -2.260 -1.041 0.00 0.00 -0.302 N ATOM 56 H LIG 1 3.041 -2.056 -1.783 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 1.405 -3.163 -2.804 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 2.304 -1.228 0.002 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 2.140 -1.750 1.450 0.00 0.00 +0.234 C ATOM 60 N LIG 1 2.880 -2.897 1.698 0.00 0.00 -0.300 N ATOM 61 H LIG 1 3.449 -3.259 0.939 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 1.545 -1.121 2.319 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 3.161 -3.377 3.035 0.00 0.00 +0.111 C ATOM 64 C LIG 1 3.834 -4.736 3.160 0.00 0.00 +0.038 C ATOM 65 C LIG 1 2.397 -4.587 3.538 0.00 0.00 +0.038 C BRANCH 63 66 ATOM 66 C LIG 1 3.612 -2.320 4.042 0.00 0.00 +0.237 C ATOM 67 N LIG 1 2.595 -1.843 4.829 0.00 0.00 -0.302 N ATOM 68 H LIG 1 1.676 -2.242 4.662 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 4.772 -1.936 4.036 0.00 0.00 -0.273 OA BRANCH 67 70 ATOM 70 C LIG 1 2.671 -0.826 5.889 0.00 0.00 +0.159 C BRANCH 70 71 ATOM 71 C LIG 1 1.277 -0.168 5.914 0.00 0.00 +0.231 C ATOM 72 O LIG 1 0.599 -0.065 6.935 0.00 0.00 -0.274 OA ATOM 73 N LIG 1 0.844 0.340 4.720 0.00 0.00 -0.328 N ATOM 74 H LIG 1 1.173 -0.102 3.868 0.00 0.00 +0.145 HD ATOM 75 H LIG 1 -0.106 0.694 4.704 0.00 0.00 +0.145 HD ENDBRANCH 70 71 BRANCH 70 76 ATOM 76 C LIG 1 3.765 0.241 5.706 0.00 0.00 +0.034 C BRANCH 76 77 ATOM 77 C LIG 1 3.740 1.395 6.737 0.00 0.00 -0.015 C ATOM 78 C LIG 1 3.857 0.894 8.175 0.00 0.00 +0.007 C ATOM 79 C LIG 1 4.859 2.394 6.431 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 70 76 ENDBRANCH 67 70 ENDBRANCH 63 66 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 80 ATOM 80 C LIG 1 1.333 -0.082 -0.310 0.00 0.00 +0.043 C BRANCH 80 81 ATOM 81 C LIG 1 1.589 0.571 -1.670 0.00 0.00 +0.123 C BRANCH 81 82 ATOM 82 C LIG 1 0.885 1.893 -1.738 0.00 0.00 +0.305 C ATOM 83 O LIG 1 -0.315 2.051 -1.910 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 O LIG 1 1.667 2.949 -1.474 0.00 0.00 -0.481 OA ATOM 85 H LIG 1 2.593 2.765 -1.216 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 58 80 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 86 ATOM 86 C LIG 1 -0.108 -4.915 -0.788 0.00 0.00 +0.069 C BRANCH 86 87 ATOM 87 C LIG 1 -0.597 -5.450 -2.101 0.00 0.00 -0.020 A ATOM 88 C LIG 1 0.159 -6.184 -3.075 0.00 0.00 +0.003 A ATOM 89 C LIG 1 -0.701 -6.485 -4.131 0.00 0.00 +0.048 A ATOM 90 C LIG 1 -0.294 -7.203 -5.263 0.00 0.00 +0.046 A ATOM 91 C LIG 1 1.037 -7.618 -5.315 0.00 0.00 +0.043 A ATOM 92 C LIG 1 1.920 -7.351 -4.277 0.00 0.00 +0.021 A ATOM 93 CL LIG 1 1.592 -8.486 -6.697 0.00 0.00 -0.083 Cl ATOM 94 N LIG 1 -1.931 -5.963 -3.813 0.00 0.00 -0.360 N ATOM 95 H LIG 1 -2.744 -6.007 -4.409 0.00 0.00 +0.165 HD ATOM 96 C LIG 1 1.493 -6.632 -3.149 0.00 0.00 +0.012 A ATOM 97 C LIG 1 -1.889 -5.364 -2.583 0.00 0.00 +0.087 A ENDBRANCH 86 87 ENDBRANCH 53 86 ENDBRANCH 2 53 TORSDOF 35